Ruthenium(III) and (II) complexes containing pyridine moiety: Synthesis, crystal structure and in vitro biological evaluation

NBO Bibliography 2022 – Q2 823 references; Compiled by Ariel Andrea Aazam, E. S.; Thomas, R. Solvation dynamics of tetracyclic irbesartan in water and dichloromethane: Insights from local energy decomposition and ab initio molecular dynamics simulations library of the heterocyclic rings Journal of Molecular Liquids, (352) 2022. 10.1016/j.molliq.2022.118709 Abdelkarim, O.; Asiri, A. NBO technique as a descriptor of aromaticity Computational and Theoretical Chemistry, (1210) 2022. 10.1016/j.comptc.2022.113637 Abdou, A. Synthesis, Structural, Molecular Docking, DFT, Vibrational Spectroscopy, HOMO-LUMO, MEP Exploration, antibacterial and antifungal activity of new Fe(III), Co(II) and Ni(II) hetero-ligand complexes Journal of Molecular Structure, (1262) 2022. 10.1016/j.molstruc.2022.132911 Abyar, F.; Novak, I. Investigation on the electronic structures of thiamine and related compounds: Free base or salt? Journal of Photochemistry and Photobiology a-Chemistry, (430) 2022. 10.1016/j.jphotochem.2022.113988 Achilli, S.; Tumino, F.; Rabia, A.; Biroli, A. O.; Li Bassi, A.; Bossi, A.; Manini, N.; Onida, G.; Fratesi, G.; Casari, C. S. Steric hindrance in the on-surface synthesis of diethynyl-linked anthracene polymers Physical Chemistry Chemical Physics, (24): 13616-13624 2022. 10.1039/d2cp00730d Adaikalaraj, C.; Manivarman, S.; Dhandapani, A.; Paularokiadoss, F.; Immanuel, S.; Nickson, S. A. Synthesis, spectral characterization, intramolecular interactions, electronic nonlinear optical response and molecular docking studies of ethyl-6-methyl-4-(3-(1-methyl-1H-pyrrole-2-carboxamido)phenyl)-2-oxo-1,2 ,3,4tetrahydropyrimidine-5-carboxylate Journal of Molecular Structure, (1254) 2022. 10.1016/j.molstruc.2022.132387 Adamiak, M.; Ignaczak, A. DFT studies on the physicochemical properties of a new potential drug carrier containing cellobiose units and its complex with paracetamol Structural Chemistry, (33): 1365-1378 2022. 10.1007/s11224-022-01950-y Adeyemi, J. O.; Olasunkanmi, L. O.; Fadaka, A. O.; Sibuyi, N. R. S.; Oyedeji, A. O.; Onwudiwe, D. C. Synthesis, Theoretical Calculation, and Biological Studies of Mono- and Diphenyltin(IV) Complexes of NMethyl-N-hydroxyethyldithiocarbamate Molecules, (27) 2022. 10.3390/molecules27092947 Afchangi, L.; Fazli, M. The Host-Guest Complexes of Various Carbon Nanotubes (CNTs) and Boron Nitride Nanotubes (BNNTs) with Water at DFT Levels Biointerface Research in Applied Chemistry, (12): 6589-6607 2022. 10.33263/briac125.65896607 Afonin, A. V.; Rusinska-Roszak, D. Guide to tuning the chalcone molecular properties based on the push-pull effect energy scale created via the molecular tailoring approach Journal of Computational Chemistry, (43): 631-643 2022. 10.1002/jcc.26827 Afzal, Q. Q.; Rafique, J.; Jaffar, K.; Perveen, M.; Iqbal, J.; Al-Buriahi, M. S.; Alomairy, S.; Alrowaili, Z. A.; Somaily, H. H. DFT study of 2D graphitic carbon nitride based preferential targeted delivery of levosimendan, a cardiovascular drug Computational and Theoretical Chemistry, (1209) 2022. 10.1016/j.comptc.2021.113584 Agobi, A. U.; Louis, H.; Ekpunobi, A. J.; Unimuke, T. O.; Ikeuba, A. I.; Pembere, A. M. S.; Ozoemena, C. N. Theoretical investigation of the structural, optoelectronic, and the application of waste graphene oxide/polymer nanocomposite as a photosensitizer Materials Research Express, (9) 2022. 10.1088/2053-1591/ac7300 Agwamba, E. C.; Udoikono, A. D.; Louis, H.; Udoh, E. U.; Benjamin, I.; Igbalagh, A. T.; Edet, H. O.; Ejiofor, E. U.; Ushaka, U. B. Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment Chemical Physics Impact, (4) 2022. 10.1016/j.chphi.2022.100076 Agwupuye, J. A.; Louis, H.; Enudi, O. C.; Unimuke, T. O.; Edim, M. M. Theoretical insight into electronic and molecular properties of halogenated (F, Cl, Br) and hetero-atom (N, O, S) doped cyclooctane Materials Chemistry and Physics, (275) 2022. 10.1016/j.matchemphys.2021.125239 Ahamed, J. I.; Ramkumaar, G. R.; Kamalarajan, P.; Narendran, K.; Valan, M. F.; Sundareswaran, T.; Sundaravadivel, T. A.; Venkatadri, B.; Bharathi, S. Novel quinoxaline derivatives of 2, 3-diphenylquinoxaline-6-carbaldehyde and 4, 4 '-(6-methylquinoxaline-2,3diyl)bis (N,N-diphenylaniline): Synthesis, structural, DFT-computational, molecular docking, antibacterial, antioxidant, and anticancer studies Journal of Molecular Structure, (1248) 2022. 10.1016/j.molstruc.2021.131418 Ahmed, B.; Barukial, P.; Bezbaruah, M. J.; Ali, I.; Bezbaruah, B. A comparative DFT study of some N-based aromatic ligand metal complexes as anticancer agents and analysis of their mode of interaction with DNA base pair Journal of the Indian Chemical Society, (99) 2022. 10.1016/j.jics.2022.100391 Ahmed, A.; Fatima, A.; Shakya, S.; Rahman, Q. I.; Ahmad, M.; Javed, S.; AlSalem, H. S.; Ahmad, A. Crystal Structure, Topology, DFT and Hirshfeld Surface Analysis of a Novel Charge Transfer Complex (L3) of Anthraquinone and 4-{ (anthracen-9-yl)meth-yl amino}-benzoic Acid (L2) Exhibiting Photocatalytic Properties: An Experimental and Theoretical Approach Molecules, (27) 2022. 10.3390/molecules27051724 Ahsan, A.; Sarfaraz, S.; Fayyaz, F.; Asghar, M.; Ayub, K. Enhanced non-linear optical response of calix 4 pyrrole complexant based earthides in the presence of oriented external electric field Journal of Molecular Liquids, (350) 2022. 10.1016/j.molliq.2022.118504 Ahsin, A.; Ayub, K. Superalkali-based alkalides Li3O@ 12-crown-4 M (where M = Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study Materials Science in Semiconductor Processing, (138) 2022. 10.1016/j.mssp.2021.106254 Ahsin, A.; Jadoon, T.; Ayub, K. M@ 12-crown-4 and M@ 15-crown-5 where (M=Li, Na, and K); the very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic NLO response Physica E-Low-Dimensional Systems & Nanostructures, (140) 2022. 10.1016/j.physe.2022.115170 Akgul, D.; Kurtoglu-Oztulum, S. F.; Zhao, Y. X.; Findik, V.; Monari, A.; Uzun, A.; Aviyente, V. Influence of ionic liquids on the electronic environment of atomically dispersed Ir on (MgO)(100) Physical Chemistry Chemical Physics, (24): 11305-11314 2022. 10.1039/d2cp00043a Aksu, G. O.; Erucar, I.; Haslak, Z. P.; Keskin, S. Accelerating discovery of COFs for CO2 capture and H-2 purification using structurally guided computational screening Chemical Engineering Journal, (427) 2022. 10.1016/j.cej.2021.131574 Al-Otaibi, J. S.; Mary, Y. S.; Mary, Y. S.; Soman, S.; Acharjee, N.; Narayana, B. Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations Chemical Physics Letters, (793) 2022. 10.1016/j.cplett.2022.139469 Al-Otaibi, J. S.; Mary, Y. S.; Mary, Y. S. Spectroscopic analyses on an azatricycloderivative by DFT with different solvents, reactivity analysis and MD simulations Journal of Molecular Structure, (1260) 2022. 10.1016/j.molstruc.2022.132845 Al-Qaisi, Z. H. J.; Al-Garawi, Z. S.; Al-Karawi, A. J. M.; Hammood, A. J.; Abdullah, A. M.; Clegg, W.; Mohamed, G. G. Antiureolytic activity of new water-soluble thiadiazole derivatives: Spectroscopic, DFT, and molecular docking studies Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (272) 2022. 10.1016/j.saa.2022.120971 Al-Saadawy, N. H. Synthesis, Characterization, and Theoretical Study of Some New Organotellurium Compounds Derived from Camphor Indonesian Journal of Chemistry, (22): 437-445 2022. 10.22146/ijc.69805 Al-Sheakh, L.; Fritsch, S.; Appelhagen, A.; Villinger, A.; Ludwig, R. Thermodynamically Stable Cationic Dimers in Carboxyl-Functionalized Ionic Liquids: The Paradoxical Case of "Anti-Electrostatic" Hydrogen Bonding Molecules, (27) 2022. 10.3390/molecules27020366 Al-Wahaibi, L. H.; Mary, Y. S.; Mary, Y. S.; Al-Mutairi, A. A.; Hassan, H. M.; El-Emam, A. A.; Yadav, R. Investigation of the electronic properties of solvents (water, benzene, methanol) using IEFPCM model, spectroscopic investigation with docking and MD simulations of a thiadiazole derivative with anti-tumor activities Journal of Molecular Liquids, (348) 2022. 10.1016/j.molliq.2021.118061 Alcaide, M. M.; Sanchez, P.; Alvarez, E.; Maya, C.; Lopez-Serrano, J.; Peloso, R. Electrophilic activation of alkynes promoted by a cationic alkylidene complex of Pt(ii) Dalton Transactions, (51): 5777-5781 2022. 10.1039/d2dt00811d Ali, A.; Khalid, M.; Ashfaq, M.; Malik, A. N.; Tahir, M. N.; Assiri, M. A.; Imran, M.; AlcantaraMorais, S. F.; Braga, A. A. C. Preparation, QTAIM and Single-Crystal Exploration of the Pyrimethamine-Based Co-Crystal Salts with Substituted Benzoic Acids Chemistryselect, (7) 2022. 10.1002/slct.202200349 Ali, L.; Kuttiyathil, M. S.; Altarawneh, M. Catalytic upgrading of the polymeric constituents in Covid-19 masks Journal of Environmental Chemical Engineering, (10) 2022. 10.1016/j.jece.2021.106978 Ali, Q.; Khan, A. A.; Yar, M.; Khan, M.; Ahmad, R.; Ahmad, I. Theoretical insight of ciprofloxacin removal from water using boron nitride (B12N12) nanocage Surfaces and Interfaces, (31) 2022. 10.1016/j.surfin.2022.101982 Aliyarova, I. S.; Tupikina, E. Y.; Ivanov, D. M.; Kukushkin, V. Y. Metal-Involving Halogen Bonding Including Gold(I) as a Nucleophilic Partner. The Case of Isomorphic Dichloroaurate(I).Halomethane Cocrystals Inorganic Chemistry, (61): 2558-2567 2022. 10.1021/acs.inorgchem.1c03482 Alkhimova, L. E.; Burkhanova, T. M.; Babashkina, M. G.; Safin, D. A. A readily available structural analogue of integrastatins A and B Insight into the crystal structure, Hirshfeld surface analysis and computational study Tetrahedron, (109) 2022. 10.1016/j.tet.2022.132671 Almodarresiyeh, H. A.; Shahab, S.; Kaviani, S.; Sheikhi, M.; Lopatik, D. V.; Kuvaeva, Z. I.; Karankevich, H. G. Synthesis, DFT Study and Bioactivity Evaluation of New Butanoic Acid Derivatives as Antiviral Agents Biointerface Research in Applied Chemistry, (12): 3522-3539 2022. 10.33263/briac123.35223539 Alsaee, S. K.; Abu Bakar, M. A.; Zainuri, D. A.; Anizaim, A. H.; Zaini, M. F.; Rosli, M. M.; Abdullah, M.; Arshad, S.; Razak, I. A. Nonlinear optical properties of pyrene-based chalcone: (E)-1-(4'& nbsp;-bromo- 1,1'& nbsp;-biphenyl -4-yl)-3(pyren-1-yl)prop-2-en-1-one, a structure-activity study Optical Materials, (128) 2022. 10.1016/j.optmat.2022.112314 Altay, P.; Yildirim, E.; Gursoy, N. C.; Hauser, P. J.; El-Shafei, A. Synthesis of a Novel and More Sustainable Cationic Bleach Activator,N- 4-(N,N,N)-Triethylammoniumchloridebutanoyl Butyrolactam, for Cotton: Optimization and Theoretical Limitations br Acs Sustainable Chemistry & Engineering, (10): 4415-4424 2022. 10.1021/acssuschemeng.1c07233 Altowyan, M. S.; Soliman, S. M.; Ismail, M. M. F.; Haukka, M.; Barakat, A.; Ayoup, M. S. Efficient Consecutive Synthesis of Ethyl-2-(4-Aminophenoxy) Acetate, a Precursor for Dual GK and PPAR gamma Activators, X-ray Structure, Hirshfeld Analysis, and DFT Studies Crystals, (12) 2022. 10.3390/cryst12020227 Altowyan, M. S.; Soliman, S. M.; Haukka, M.; Al-Shaalan, N. H.; Alkharboush, A. A.; Barakat, A. Synthesis of Unexpected Dimethyl 2-(4-Chlorophenyl)-2,3-dihydropyrrolo 2,1-a isoquinoline-1,3-dicarboxyla te via Hydrolysis/Cycloaddition/Elimination Cascades: Single Crystal X-ray and Chemical Structure Insights Crystals, (12) 2022. 10.3390/cryst12010006 Altowyan, M. S.; Fathalla, E. M.; Hawas, D.; Albering, J. H.; Barakat, A.; Abu-Youssef, M. A. M.; Soliman, S. M.; Kassem, T. S.; Badr, A. M. A. Synthesis, X-ray, Hirshfeld, and AIM Studies on Zn(II) and Cd(II) Complexes with Pyridine Ligands Crystals, (12) 2022. 10.3390/cryst12050590 Altowyan, M. S.; Soliman, S. M.; Lasri, J.; Eltayeb, N. E.; Haukka, M.; Barakat, A.; El-Faham, A. A New Pt(II) Complex with Anionic s-Triazine Based NNO-Donor Ligand: Synthesis, X-ray Structure, Hirshfeld Analysis and DFT Studies Molecules, (27) 2022. 10.3390/molecules27051628 Ameen, K. K. M.; Hajam, T. A.; Padusha, M. S. A.; Saleem, H.; Sarathi, D. P. Spectroscopic analysis, DFT studies and molecular docking of 2,3-dichloro-benzylidine-(2-trifluoromethylphenol)-amine Vietnam Journal of Chemistry, (60): 49-69 2022. 10.1002/vjch.202100077 Amin, S. A.; Kumar, J.; Khatun, S.; Das, S.; Qureshi, I. A.; Jha, T.; Gayen, S. Binary quantitative activity-activity relationship (QAAR) studies to explore selective HDAC8 inhibitors: In light of mathematical models, DFT-based calculation and molecular dynamic simulation studies Journal of Molecular Structure, (1260) 2022. 10.1016/j.molstruc.2022.132833 Amir, M. K.; Khan, Z.; Ahmad, I.; Nasir, J. A.; Abbas, S.; Rehman, Z.; Din, F. U.; Kondratyuk, T.; Belanger-Gariepy, F. New Pt(S2CNR2)Cl(PAr3) complexes as anticancer agents Inorganic Chemistry Communications, (136) 2022. 10.1016/j.inoche.2021.109142 Ammar, H. Y.; Eid, K. M.; Badran, H. M. TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study Results in Physics, (35) 2022. 10.1016/j.rinp.2022.105349 Amudha, G.; Santhakumari, R.; Chandrika, D.; Mugeshini, S.; Rajeswari, N.; Sagadevan, S. Synthesis, growth, DFT, and HOMO-LUMO studies on pyrazolemethoxy benzaldehyde single crystals Chinese Journal of Physics, (76): 44-58 2022. 10.1016/j.cjph.2021.10.038 Anbukarasi, K.; Xavier, S.; Jamalis, J.; Sebastian, S.; Paularokiadoss, F.; Periandy, S.; Rajkumar, R. Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3- 3(benzyloxy)phenyl -l-phenyl-2-propen-l-one Journal of Molecular Structure, (1249) 2022. 10.1016/j.molstruc.2021.131580 Anderson, G. A.; Behera, R. N.; Gomatam, R. Evidence for an N-Halohistidyl Intermediate in the Catalytic Cycle of Vanadium Chloroperoxidase (VCPO) and an Artificial Enzyme Derived from VCPO: A Computational Investigation Journal of Computational Biophysics and Chemistry, (21): 299-311 2022. 10.1142/s2737416521400020 Anene, U. A.; Alpay, S. P. Ab Initio Study of Hydrostable Metal-Organic Frameworks for Postsynthetic Modification and Tuning toward Practical Applications Acs Omega, (7): 7791-7805 2022. 10.1021/acsomega.1c06658 Anton, A.; Soran, A.; Silvestru, C. Synthesis, physicochemical properties, crystal molecular structure and DFT investigation of an organobismuth(III) bis(dimethyldithiocarbamate) and its organolithium precursor Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131335 Ao, M. Z.; Lu, X. Q.; Mu, Y. W.; Zan, W. Y.; Li, S. D. La@ La-5&B-30 (0/-/2-): endohedral trihedral metallo-borospherenes with spherical aromaticity Physical Chemistry Chemical Physics, (24): 3918-3923 2022. 10.1039/d1cp05644a Arcoria, P. J.; Ware, R. I.; Makwana, S. V.; Troya, D.; Etzkorn, F. A. Conformational Analysis of Fluoro-, Chloro-, and Proteo-Alkene Gly-Pro and Pro-Pro Isosteres to Mimic Collagen Journal of Physical Chemistry B, (126): 217-228 2022. 10.1021/acs.jpcb.1c09180 Ari, H.; Ozpozan, T.; Buyukmumcu, Z.; Akin, N.; Ilhan, I. O. Synthesis, spectral and theoretical (DFT) investigations of 4,6-diphenyl-6-hydroxy-1-{ (1Z)-1-phenyl ethylidene amino}tetrahydropyrimidine-2(1H)-one Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131820 Arrigoni, F.; Rovaletti, A.; Bertini, L.; Breglia, R.; De Gioia, L.; Greco, C.; Vertemara, J.; Zampella, G.; Fantucci, P. Investigations of the electronic-molecular structure of bio-inorganic systems using modern methods of quantum chemistry Inorganica Chimica Acta, (532) 2022. 10.1016/j.ica.2021.120728 Arshad, M. N.; Khalid, M.; Shabbir, G.; Asad, M.; Asiri, A. M.; Alotaibi, M. M.; Braga, A. A. C.; Khan, A. Donor moieties with D-pi-a framing modulated electronic and nonlinear optical properties for non-fullerenebased chromophores Rsc Advances, (12): 4209-4223 2022. 10.1039/d1ra07183a Arulraj, R. Hirshfeld surface analysis, interaction energy calculation and spectroscopical study of 3-chloro-3-methylr(2),c(6)-bis(p-tolyl)piperidin-4-one using DFT approaches Journal of Molecular Structure, (1248) 2022. 10.1016/j.molstruc.2021.131483 Arumugam, N.; Almansour, A. I.; Kumar, R. S.; Soliman, S. M.; Viswanathan, E.; Dege, N.; Alaqeel, S. I.; Amaladass, P.; Perumal, K. Stereoselective synthesis, structural determination, computational studies and antimicrobial activity of novel class of spiropyrroloquinoxaline engrafted ferrocenoindole hybrid heterocycle Journal of Molecular Structure, (1252) 2022. 10.1016/j.molstruc.2021.132131 Ash, T.; Banerjee, S.; Debnath, T.; Das, A. K. Computational insights into the multi-Diels-Alder reactions of neutral C-60 and its Li+ encapsulated analogue: A density functional theory study International Journal of Quantum Chemistry, (122) 2022. 10.1002/qua.26824 Ashfaq, M.; Khalid, M.; Tahir, M. N.; Ali, A.; Arshad, M. N.; Asiri, A. M. Synthesis of Crystalline Fluoro-Functionalized Imines, Single Crystal Investigation, Hirshfeld Surface Analysis, and Theoretical Exploration Acs Omega, (7): 9867-9878 2022. 10.1021/acsomega.2c00288 Ashfaq, M.; Ali, A.; Tahir, M. N.; Kuznetsov, A.; Munawar, K. S.; Muhammad, S. Synthesis, single-crystal exploration, hirshfeld surface analysis, and DFT investigation of the thiosemicarbazones Journal of Molecular Structure, (1262) 2022. 10.1016/j.molstruc.2022.133088 Ashworth, E. K.; Stockett, M. H.; Kjaer, C.; Page, P. C. B.; Meech, S. R.; Nielsen, S. B.; Bull, J. N. Complexation of Green and Red Kaede Fluorescent Protein Chromophores by a Zwitterion to Probe Electrostatic and Induction Field Effects Journal of Physical Chemistry A, (126): 1158-1167 2022. 10.1021/acs.jpca.1c10628 Asif, M.; Sajid, H.; Ayub, K.; Gilani, M. A.; Mahmood, T. Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH2-GDY) donor-pi-acceptor (D-pi-A) quantum dots Polyhedron, (215) 2022. 10.1016/j.poly.2022.115695 Avasare, V. D. Ascendancy of Nitrogen Heterocycles in the Computationally Designed Mn(I)PNN Pincer Catalysts on the Hydrogenation of Carbon Dioxide to Methanol Inorganic Chemistry, (61): 1851-1868 2022. 10.1021/acs.inorgchem.1c02689 Ayoup, M. S.; Soliman, S. M.; Haukka, M.; Harras, M. F.; El Menofy, N. G.; Ismail, M. M. F. Prodrugs of sulfacetamide: Synthesis, X-ray structure, Hirshfeld analysis, antibacterial assessment, and docking studies Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.132017 Azam, M.; Velmurugan, G.; Trzesowska-Kruszynska, A.; Al-Resayes, S. I.; Kruszynski, R.; Venuvanalingam, P. A bowl-shaped phenoxido-bridged binuclear zinc complex: Experimental and theoretical studies Inorganica Chimica Acta, (534) 2022. 10.1016/j.ica.2022.120807 Azam, M.; Sahoo, P. K.; Mohapatra, R. K.; Kumar, M.; Ansari, A.; Moon, I.; Chutia, A.; Al-Resayes, S. I.; Biswal, S. K. Structural investigations, Hirsfeld surface analyses, and molecular docking studies of a phenoxo-bridged binuclear Zinc(II) complex Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.132039 Babgi, B. A.; Alsaedi, S.; Domyati, D.; Jedidi, A.; Davaasuren, B.; Emwas, A. H. M.; Jaremko, M. Electronic and steric factors affecting the ligands redistribution reaction of Cu(2,2'-biquinoline)(PR3)(2) (+) systems in fluid solutions Journal of Molecular Structure, (1261) 2022. 10.1016/j.molstruc.2022.132933 Badran, H. M.; Eid, K. M.; Baskoutas, S.; Ammar, H. Y. Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach Nanomaterials, (12) 2022. 10.3390/nano12101757 Bagus, P. S.; Nelin, C. J.; Brundle, C. R.; Crist, B. V.; Lahiri, N.; Rosso, K. M. Origin of the complex main and satellite features in Fe 2p XPS of Fe2O3 Physical Chemistry Chemical Physics, (24): 4562-4575 2022. 10.1039/d1cp04886d Bahena, E. N.; Patrick, B. O.; Schafer, L. L. Reversible C-H Activation in Zirconaaziridine Species: Characterization and Bonding of a Bridging (Amino)alkylidene Complex Active in Alkyne Hydroaminoalkylation Organometallics, (41): 907-913 2022. 10.1021/acs.organomet.2c00057 Bai, X. L.; Zhang, X. D.; Zhang, F. Q.; Steimle, T. C. Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide Chinese Physics B, (31) 2022. 10.1088/1674-1056/ac43a4 Balali, E.; Davatgaran, S.; Sheikhi, M.; Shahab, S.; Kaviani, S. Adsorption of doxepin drug on the surface of B12N12 and Al12N12 nanoclusters: DFT and TD-DFT perspectives Main Group Chemistry, (21): 69-84 2022. 10.3233/mgc-210083 Bamdad, F.; Farrokhpour, H.; Ashrafizaadeh, M.; Najafi, B. Decomposition of the interaction energy of several flavonoids with Escherichia coli DNA Gyr using the SAPT (DFT) method: The relation between the interaction energy components, ligand structure, and biological activity Biochimica Et Biophysica Acta-General Subjects, (1866) 2022. 10.1016/j.bbagen.2022.130111 Banerjee, A.; Chowdhury, D.; Gomila, R. M.; Chattopadhyay, S. Recent advances on the tetrel bonding interaction in the solid state structure of lead complexes with hydrazine based bis-pyridine Schiff base ligands Polyhedron, (216) 2022. 10.1016/j.poly.2022.115670 Bangari, R. S.; Yadav, A.; Awasthi, P.; Sinha, N. Experimental and theoretical analysis of simultaneous removal of methylene blue and tetracycline using boron nitride nanosheets as adsorbent Colloids and Surfaces a-Physicochemical and Engineering Aspects, (634) 2022. 10.1016/j.colsurfa.2021.127943 Bano, R.; Arshad, M.; Mahmood, T.; Ayub, K.; Sharif, A.; Perveen, S.; Tabassum, S.; Yang, J. C.; Gilani, M. A. Face specific doping of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane with superalkalis and alkaline earth metals leads to enhanced static and dynamic NLO responses Journal of Physics and Chemistry of Solids, (160) 2022. 10.1016/j.jpcs.2021.110361 Bano, R.; Arshad, M.; Mahmood, T.; Ayub, K.; Sharif, A.; Tabassum, S.; Gilani, M. A. Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indices Materials Science in Semiconductor Processing, (143) 2022. 10.1016/j.mssp.2022.106518 Baranac-Stojanovic, M.; Stojanovic, M.; Aleksic, J. Revival of Huckel Aromatic (Poly)benzenoid Subunits in Triplet State Polycyclic Aromatic Hydrocarbons by Silicon Substitution Chemistry-an Asian Journal, (17) 2022. 10.1002/asia.202101261 Bardak, F.; Bardak, C.; Karaca, C.; Kose, E.; Bilgili, S.; Atac, A. Anionic dependency of electronic and nonlinear optical properties of ionic liquids Journal of Molecular Liquids, (345) 2022. 10.1016/j.molliq.2021.117030 Barman, K.; Deka, B. C.; Purkayastha, S. K.; Bhattacharyya, P. K. Formation of sandwich and multidecker complexes between O-2 and alkali/alkaline earth metals: a DFT study New Journal of Chemistry, (46): 6677-6689 2022. 10.1039/d2nj00442a Barona, M.; Johnson, S. I.; Mbea, M.; Bullock, R. M.; Raugei, S. Computational Investigations of the Reactivity of Metalloporphyrins for Ammonia Oxidation Topics in Catalysis, (65): 341-353 2022. 10.1007/s11244-021-01511-3 Barrera, Y.; Anderson, J. S. M. Predicting the reactivity of unsaturated molecules to methyl radical addition using a radical two-parameter general-purpose reactivity indicator Chemical Physics Letters, (791) 2022. 10.1016/j.cplett.2021.139333 Basaran, E.; Demircioglu, Z.; Tari, G. O.; Ceylan, U.; Karakucuk-Iyidogan, A.; Oruc-Emre, E. E.; Aygun, M. Experimental, spectroscopic and theoretical investigation of (+)-(R)-5- 1-(Benzenesulfonamido)-2-phenylethyl 4-phenethyl-2,4-dihydro -3H-1,2,4-triazole-3-thione Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.131996 Basceken, S. Computational analysis of the formation mechanisms of carbazoles Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05067-1 Basha, M. T.; Alghanmi, R. M.; Soliman, S. M.; Abdel-Rahman, L. H.; Shehata, M. R.; Alharby, W. J. Synthesis, spectroscopic characterizations, biological activity, DNA-binding investigation combined with DFT studies of new proton-transfer complexes of 2,4-diaminopyrimidine with 2,6-dichloro-4-nitrophenol and 3,5dinitrosalicylic acid Journal of Molecular Liquids, (350) 2022. 10.1016/j.molliq.2022.118508 Bauer, J. O. Influence of Amino Functions on the Coordination Ability of Silyl Ethers and Disiloxanes Organometallics, (41): 321-327 2022. 10.1021/acs.organomet.1c00663 Baykov, S. V.; Tarasenko, M. V.; Semenov, A. V.; Katlenok, E. A.; Shetnev, A. A.; Boyarskiy, V. P. Dualism of 1,2,4-oxadiazole ring in noncovalent interactions with carboxylic group Journal of Molecular Structure, (1262) 2022. 10.1016/j.molstruc.2022.132974 Bebenek, E.; Kadela-Tomanek, M.; Chrobak, E.; Jastrzebska, M.; Ksiazek, M. Synthesis and Structural Characterization of a New 1,2,3-Triazole Derivative of Pentacyclic Triterpene Crystals, (12) 2022. 10.3390/cryst12030422 Bedoura, S.; Xi, H. W.; Goh, H. W.; Lim, K. H. DFT/TDDFT Investigation on donor-acceptor triazole-based copolymers for organic photovoltaics Journal of Molecular Structure, (1248) 2022. 10.1016/j.molstruc.2021.131406 Behjatmanesh-Ardakani, R.; Nazari, P. A mechanistic periodic DFT study on the dissociation of tetrachlorodibenzofuran (TCDF) by M-doped carbon nanotube catalysts (M = Al, Fe, Mn) Applied Surface Science, (579) 2022. 10.1016/j.apsusc.2021.152217 Belova, N. V.; Sliznev, V. V.; Oberhammer, H. Theoretical insights into the nature of the semipolar bonds X-O (X = N, P) Journal of Molecular Structure, (1255) 2022. 10.1016/j.molstruc.2022.132409 Belyakov, A. V.; Losev, V. A.; Rykov, A. N.; Shishkov, I. F.; Kuznetsov, V. V.; Khakhalev, A. V.; Sheremetev, A. B. Combined gas-phase electron diffraction and coupled cluster determination of the molecular structure of 3,4dinitrofurazan - A propellant ingredient Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131669 Benassi, E.; Vaganova, T.; Malykhin, E.; Fan, H. Y. How do electron donating substituents affect the electronic structure, molecular topology, vibrational properties and intra- and intermolecular interactions of polyhalogenated pyridines? Physical Chemistry Chemical Physics, (24): 4002-4021 2022. 10.1039/d1cp05956d Benhalima, N.; Touhami, M.; Khelfaoui, F.; Cherif, F. Y.; Chouaih, A. K. Quantitative Structure-activity Relationship Studies and Nonlinear Optical Properties of 2-Phenylbenzofuran Derivatives: A Density Functional Theory Study Physical Chemistry Research, (10): 105-125 2022. 10.22036/pcr.2021.292515.1931 Benhassine, A.; Kacem-Chaouche, N.; Merazig, H.; Bencharif, M.; Belfaitah, A.; Chouiter, M. I.; Ali, M. K. New Cd(II) complex derived from (1-methylimidazol-2-yl) methanol: Synthesis, crystal structure, spectroscopic study, DFT and TD-DFT calculations, antimicrobial activity and free-radical scavenging capacity Journal of Molecular Structure, (1257) 2022. 10.1016/j.molstruc.2022.132583 Benny, J.; Saito, T.; Moe, M. M.; Liu, J. B. Singlet O-2 Reactions with Radical Cations of 8-Bromoguanine and 8-Bromoguanosine: Guided-Ion Beam Mass Spectrometric Measurements and Theoretical Treatments Journal of Physical Chemistry A, (126): 68-79 2022. 10.1021/acs.jpca.1c09552 Bezbaruah, M. J.; Ali, I.; Ahmed, B.; Barukial, P.; Bezbaruah, B. Effect of Polarity on the Interaction Energies of some Organic Solvent (OS)-Water System and Formation of Donor-acceptor Complex: Quantum Mechanical MP4 Study Physical Chemistry Research, (10): 127-141 2022. 10.22036/pcr.2021.299536.1951 Bibi, S.; Ur-rehman, S.; Khalid, L.; Bhatti, I. A.; Bhatti, H. N.; Iqbal, J.; Bai, F. Q.; Zhang, H. X. Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study Rsc Advances, (12): 2873-2887 2022. 10.1039/d1ra09319c Boonpalit, K.; Uthayopas, C.; Surawatanawong, P. Insights into H-2 Activation and Styrene Hydrogenation by Nickel- Borane and Nickel-Alane Bifunctional Catalysts Organometallics, (41): 259-269 2022. 10.1021/acs.organomet.1c00620 Borah, K. D.; Yamang, H.; Singh, N. G.; Bhuyan, J. Quest for Zinc Methoxyisoporphyrin Molecules: Experimental and Theoretical Studies Chemistryselect, (7) 2022. 10.1002/slct.202103777 Borah, N.; Kalita, A. J.; Guha, A. K.; Das, M. R.; Tamuly, C. Highly selective, rapid and simple colorimetric detection of Fe(3+& nbsp;)in fortified foods by L-Cysteine modified AuNP Microchemical Journal, (179) 2022. 10.1016/j.microc.2022.107480 Borah, R. R.; Kalita, A. J.; Yashmin, F.; Sarmah, K.; Deka, R. P.; Konwar, D.; Guha, A. K. Aromatic B3 ring stabilized group 2 Dimer, B-3-Y-Y-B-3 (Y = Be, Mg, Ca) Polyhedron, (215) 2022. 10.1016/j.poly.2022.115681 Bose, S.; Dutta, S.; Koley, D. Entering Chemical Space with Theoretical Underpinning of the Mechanistic Pathways in the Chan-Lam Amination Acs Catalysis, (12): 1461-1474 2022. 10.1021/acscatal.1c04479 Boukentoucha, C.; Maadadi, R.; Benosmane, A.; Benboudiaf, A.; Behloul, C.; Kherrouba, A.; Bouraiou, A.; Merazig, H. Novel meso-substituted dipyrromethanes based on ethyl 1,2-dimethyl-1H-pyrrole-3-carboxylate: Synthesis, Xray and DFT study Journal of Molecular Structure, (1260) 2022. 10.1016/j.molstruc.2022.132752 Bouzaheur, A.; Bouchoucha, A.; Larbi, K. S.; Zaater, S. Experimental and DFT studies of a novel Schiff base sulfonamide derivative ligand and its palladium (II) and platinum (IV) complexes: antimicrobial activity, cytotoxicity, and molecular docking study Journal of Molecular Structure, (1261) 2022. 10.1016/j.molstruc.2022.132811 Braga, M. U. C.; Perin, G. H.; de Oliveira, L. H.; Arroyo, P. A. DFT calculations for adsorption of H2S and other natural gas compounds on (Fe, Co, Ni, Cu and Zn)-Y zeolite clusters Microporous and Mesoporous Materials, (331) 2022. 10.1016/j.micromeso.2021.111643 Brahmia, A.; Bejaoui, L.; Rolicek, J.; Hassen, R.; Serdaroglu, G.; Kaya, S. Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of 2, 2, 2-tribromo-1-(3,5-dibromo2-hydroxyphenyl)ethanone Journal of Molecular Structure, (1248) 2022. 10.1016/j.molstruc.2021.131313 Bremner, J. B.; Griffith, R. Density functional theory assessment of transannular NMIDLINE HORIZONTAL ELLIPSISY interactions in some medium-sized heterocycles Computational and Theoretical Chemistry, (1208) 2022. 10.1016/j.comptc.2021.113543 Brintha, C. S. J.; Joema, S. E.; Suma, V. K. Crystal growth, spectroscopic and theoretical investigation of nonlinear optical 2-bromo-4-nitroaniline single crystals for NLO and optoelectronic applications Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131725 Brzeski, J. The influence of tetrel bonds on the acidities of group 14 tetrafluoride - inorganic acid complexes Journal of Computational Chemistry, (43): 611-618 2022. 10.1002/jcc.26822 Buglak, A. A.; Kononov, A. I. Silver Cluster Interactions with Tyrosine: Towards Amino Acid Detection International Journal of Molecular Sciences, (23) 2022. 10.3390/ijms23020634 Bui, T. Q.; Thoi, B. T.; Quy, P. T.; Nguyen, N. P. D.; Thao, T. T. P.; Chien, T. V.; Loc, T. V.; Nhung, N. T. A. In silico screening for inhibitory potentiality towards protein structure tyrosine phosphatase 1B of sulfonylureas derivatives Vietnam Journal of Chemistry, (60): 123-132 2022. 10.1002/vjch.202100120 Cakmak, S.; Kirca, B. K.; Veyisoglu, A.; Yakan, H.; Ersanli, C. C.; Kutuk, H. Experimental and theoretical investigations on a furan-2-carboxamide-bearing thiazole: synthesis, molecular characterization by IR/NMR/XRD, electronic characterization by DFT, Hirshfeld surface analysis and biological activity Acta Crystallographica Section C-Structural Chemistry, (78): 201-+ 2022. 10.1107/s2053229622002066 Camargo-Ayala, L.; Prent-Penaloza, L.; Polo-Cuadrado, E.; Brito, I.; Cisterna, J.; Osorio, E.; Gonzalez, W.; Gutierrez, M. Synthesis, characterization, crystal and molecular structure and theoretical study of N-(naphthalen-1-yl)-2(piperidin-1-yl) acetamide, a selective butyrylcholinesterase inhibitor Journal of Molecular Structure, (1248) 2022. 10.1016/j.molstruc.2021.131544 Cao, Y.; El-Shafay, A. S.; Ibrahium, H. A.; Awwad, N. S.; Alshahrani, M. Y.; Ebrahim, S. Non-enzymatic glucose sensors based on Hexa-peri-hexabenzocoronene: A computational study Chemical Physics, (553) 2022. 10.1016/j.chemphys.2021.111388 Cao, Y.; Farahmand, M.; Fosshat, S.; Rezaei, S.; Arabi, L. P.; Liu, P. Potential of aluminum nitride nanocone as a chemical sensor for anticancer drug detection Computational and Theoretical Chemistry, (1207) 2022. 10.1016/j.comptc.2021.113537 Cao, Y.; Awwad, N. S.; Ibrahium, H. A.; Sarkar, A.; Ali, H. E.; Menazea, A. A. Investigation of the interaction mechanism of 3-allyl-2-hydantoin anti-cancer on the pristine and functionalized BC2N nanotubes as an effective drug delivery nanocarriers Journal of Biotechnology, (345): 40-46 2022. 10.1016/j.jbiotec.2021.12.009 Cao, Y.; Rajhi, A. A.; Yousefi, M.; Ahmadi, R. Investigating thiouracil adsorption by an iron-doped carbon particle: Analyzing structural, electronic, and QTAIM features Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131885 Cao, Y.; Alamri, S.; Rajhi, A. A.; Anqi, A. E.; Derakhshandeh, M. The capability of boron carbide nanotube as a nanocarrier for fluorouracil anticancer drug delivery; DFT study Materials Chemistry and Physics, (275) 2022. 10.1016/j.matchemphys.2021.125260 Carre-Burritt, A. E.; Van Hoomissen, D. J.; Vyas, S. Role of Explicit Hydration in Predicting the Aqueous Standard Reduction Potential of Sulfate Radical Anion by DFT and Insight into the Influence of pH on the Reduction Potential Journal of Physical Chemistry A, (126): 1422-1428 2022. 10.1021/acs.jpca.1c09459 Carreon-Gonzalez, M.; Munoz-Rugeles, L.; Vivier-Bunge, A.; Alvarez-Idaboy, J. R. Chemical repair of damaged leucine and tryptophane by thiophenols at close to diffusion-controlled rates: Mechanisms and kinetics Journal of Computational Chemistry, (43): 556-567 2022. 10.1002/jcc.26813 Celik, S.; Tanis, E. Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects Computational and Theoretical Chemistry, (1212) 2022. 10.1016/j.comptc.2022.113709 Celik, S.; Yurdakul, S.; Erdem, B. New silver(I) complex as antibiotic candidate: Synthesis, spectral characterization, DFT, QTAIM and antibacterial investigations and docking properties Journal of Molecular Structure, (1261) 2022. 10.1016/j.molstruc.2022.132902 Cesari, C.; Gagliardi, A.; Messori, A.; Monti, N.; Zanotti, V.; Zacchini, S.; Rivalta, I.; Calcagno, F.; Lucarelli, C.; Tabanelli, T.; Cavani, F.; Mazzoni, R. Boosting the guerbet reaction: A cooperative catalytic system for the efficient bio-ethanol refinery to secondgeneration biofuels Journal of Catalysis, (405): 47-59 2022. 10.1016/j.jcat.2021.11.027 Chachkov, D. V.; Mikhailov, O. V. Nickel macrocyclic complexes with porphyrazine and some benzo substituted, oxo and fluoro ligands: DFT analysis Journal of Porphyrins and Phthalocyanines, (26): 222-231 2022. 10.1142/s1088424622500067 Chalana, A.; Rai, R. K.; Karri, R.; Jha, K. K.; Kumar, B.; Roy, G. Interplay of the intermolecular and intramolecular interactions in stabilizing the thione-based copper(I) complexes and their significance in protecting the biomolecules against metal-mediated oxidative damage Polyhedron, (215) 2022. 10.1016/j.poly.2021.115647 Chan, N.; Idris, A.; Abidin, Z. H. Z.; Tajuddin, H. A.; Abdullah, Z. Intramolecular charge transfer-induced solvatochromism and large Stokes shifts of furocoumarins Materials Chemistry and Physics, (276) 2022. 10.1016/j.matchemphys.2021.125406 Chandra, S.; Ramanathan, N.; Sundararajan, K. Is nitrogen in ammonia an elusive electron accepting pnicogen in a predominantly phosphorus bonded PCl3:NH3 dimer? Chemical Physics Letters, (786) 2022. 10.1016/j.cplett.2021.139192 Chatelain, L.; Breton, J. B.; Arrigoni, F.; Schollhammer, P.; Zampella, G. Geometrical influence on the non-biomimetic heterolytic splitting of H-2 by bio-inspired FeFe -hydrogenase complexes: a rare example of inverted frustrated Lewis pair based reactivity Chemical Science, (13): 4863-4873 2022. 10.1039/d1sc06975f Chellegui, M.; Champagne, B.; Trabelsi, M. Lewis acid-catalyzed Diels-Alder cycloaddition of 2,5-dimethylfuran and ethylene: a density functional theory investigation Theoretical Chemistry Accounts, (141) 2022. 10.1007/s00214-022-02880-y Chen, W.; Yi, X. F.; Liu, Z. Q.; Tang, X. M.; Zheng, A. M. Carbocation chemistry confined in zeolites: spectroscopic and theoretical characterizations Chemical Society Reviews, (51): 4337-4385 2022. 10.1039/d1cs00966d Chen, W. J.; Chen, T. T.; Chen, Q.; Lu, H. G.; Zhao, X. Y.; Ma, Y. Y.; Yan, Q. Q.; Yuan, R. N.; Li, S. D.; Wang, L. S. Boron-lead multiple bonds in the PbB2O- and PbB3O2- clusters Communications Chemistry, (5) 2022. 10.1038/s42004-022-00643-1 Chen, C. Y.; Tsai, M. L. Tris(imidazotyl) dicopper(I) complex and its reactivity to exert the catalytic oxidation of sterically hindered phenol substrates via a Cu2O (2+) core Dalton Transactions, (51): 2428-2443 2022. 10.1039/d1dt04084g Chen, R.; Wang, T. H.; Xu, K.; Wang, Q. B.; Ma, J. K.; Cao, L. F.; You, F.; Teng, B.; Tang, J. Experimental and density functional theory investigation of 1-(4-Bromophenyl)-3-(4-ethoxyphenyl)-prop-2-en1-one (EBC) single crystals for high second-order nonlinear optical applications Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132243 Chen, J. H.; Wang, H.; Zheng, Y.; Zhang, X. Y.; Xu, X. F.; Gou, Q. Sp(2)- and sp(3)-CMIDLINE HORIZONTAL ELLIPSISO tetrel bonds in the 3-oxetanone homodimer Physical Chemistry Chemical Physics, (24): 8992-8998 2022. 10.1039/d2cp00703g Cheng, X.; Ye, Y. L.; Zhang, L.; Zheng, K. W.; Li, X. H.; Sun, W. M. A theoretical study of the mono-substituent effect of superhalogens on the geometric structure, electronic properties, and hydrolysis of cisplatin Chemical Physics, (555) 2022. 10.1016/j.chemphys.2022.111447 Chernick, E. T.; Abdollahi, M. F.; Tabasi, Z. A.; Junge, M. J.; Zhao, Y. M. Study of a carbazole-bromobenzothiadiazole derived fluorescent molecular rotor: crystal structure, redox activity, and solvatofluorochromic effects New Journal of Chemistry, (46): 572-581 2022. 10.1039/d1nj04274b Chethan, B. S.; Lokanath, N. K. Study of the crystal structure, H-bonding and noncovalent interactions of novel cocrystal by systematic computational search approach Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.131936 Chetry, N.; Devi, T. G.; Karlo, T. Synthesis and characterization of metal complex amino acid using spectroscopic methods and theoretical calculation Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131670 Chithra, S.; Mani, G.; Kumar, M.; Muthu, S.; Saral, A.; Asif, F. B.; Irfan, A. Anti-microbial activity, molecular profiling, electronic properties and molecular docking investigations of 5- 1hydroxy-2-(isopropylamino)ethyl benzene-1,3-diol Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131299 Choi, Y.; Adamczyk, A. J. Competitive Hydrogen Migration in Silicon Nitride Nanoclusters:Reaction Kinetics Generalized from Supervised Machine Learning br Journal of Physical Chemistry A, (126): 2677-2689 2022. 10.1021/acs.jpca.2c01050 Chouit, H.; Sobhi, C.; Bouasla, S.; Messikh, S.; Kheribeche, A.; Nacereddine, A. K. Effect of hydrogen bonds and CF3 group on the regioselectivity and mechanism of 3+2 cycloaddition reactions between nitrile oxide and 2,4-disubstituted cyclopentenes. A MEDT study Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05086-y Ciancaleoni, G.; Marchetti, F.; Santi, C.; Merlino, O.; Zacchini, S. Assessing the effects of covalent, dative and halogen bonds on the electronic structure of selenoamides New Journal of Chemistry, (46): 10568-10576 2022. 10.1039/d2nj01421a Cicac-Hudi, M.; Kaaz, M.; Birchall, N.; Nieger, M.; Gudat, D. A neutral analogue of a phosphamethine cyanine Dalton Transactions, (51): 6533-6536 2022. 10.1039/d2dt00837h Ciocirlan, O.; Ungureanu, E. M.; Vasile, A. A.; Stefaniu, A. Properties Assessment by Quantum Mechanical Calculations for Azulenes Substituted with Thiophen- or Furan-Vinyl-Pyridine Symmetry-Basel, (14) 2022. 10.3390/sym14020354 Clara, T. H.; Prasana, J. C.; Prabhu, N.; Rizwana, B. F. Spectroscopic profiling and molecular docking of novel chalcone derivative (2E)-1-(3,4-dimethoxyphenyl)-3-(4n-propyloxyphenyl)-2-propen-1-one- A prospective respiratory drug Journal of Molecular Structure, (1252) 2022. 10.1016/j.molstruc.2021.132138 Cooper, S.; Kaltsoyannis, N. Covalency in AnCl(2) (An = Th-No) Dalton Transactions, (51): 5929-5937 2022. 10.1039/d2dt00315e Cramer, R. E.; Rimsza, J. M.; Boyle, T. J. The Lanthanide Contraction Is a Variable br Inorganic Chemistry, (61): 6120-6127 2022. 10.1021/acs.inorgchem.2c00261 Cui, Q. H.; Peng, J. W.; Xu, C.; Lan, Z. G. Automatic Approach to Explore the Multireaction Mechanism for Medium-Sized Bimolecular Reactions via Collision Dynamics Simulations and Transition State Searches Journal of Chemical Theory and Computation, (18): 910-924 2022. 10.1021/acs.jctc.1c00795 Cyraniak, A.; Freza, S.; Skurski, P. An ab initio study on the stability of isolated borata-alkene synthons Chemical Physics, (559) 2022. 10.1016/j.chemphys.2022.111543 D'Mello, V. C.; Goldsztejn, G.; Mundlapati, V. R.; Brenner, V.; Gloaguen, E.; Charnay-Pouget, F.; Aitken, D. J.; Mons, M. Characterization of Asx Turn Types and Their Connate Relationship with beta-Turns Chemistry-a European Journal, (28) 2022. 10.1002/chem.202104328 Daghar, C.; Issaoui, N.; Marouani, H.; Roisnel, T.; Al-Dossary, O. Molecular structure, spectroscopy, quantum chemical and antibacterial activity investigations of 2methylbenzylammonium perchlorate Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131311 Dai, Y. X.; Zhong, J. F.; Li, J. Q.; Liu, X.; Wang, Y. H.; Qin, X. L. Interaction mechanism of cholesterol/?-cyclodextrin complexation by combined experimental and computational approaches Food Hydrocolloids, (130) 2022. 10.1016/j.foodhyd.2022.107725 Das, A.; Arunan, E. Measurement of Donor-Acceptor Interchange Tunnelling in Ar(H2O)(2) using Rotational Spectroscopy and a Re-look at Its Structure and Bonding Journal of Molecular Structure, (1252) 2022. 10.1016/j.molstruc.2021.132094 David, E.; Anyama, C. A.; Ayi, A. A.; Louis, H.; Oseghale, C. O. Intercalation of metal-aluminum layered double hydroxides with anionic surfactants: Experimental and density functional theory studies Aip Advances, (12) 2022. 10.1063/5.0081639 de Melo, M. M. A.; Oliveira, V. D.; Neto, M. F. D.; Paiva, W. D.; Torres-Rego, M.; Silva, S. R. B.; Pontes, D. D.; Rocha, H. A. O.; de Souza, M. A. F.; da Silva, A. A.; Fernandes-Pedrosa, M. D. TanP: A Multifunctional Anionic Peptide From Tityus stigmurus Scorpion Venom Frontiers in Molecular Biosciences, (8) 2022. 10.3389/fmolb.2021.785316 De Rosa, M.; Morpurgo, S. A DFT study on the mechanism of NO and N2O decomposition catalysed by Cu(I) pairs in Cu-ZSM-5: Revisited reactivity at the M6 ring Molecular Catalysis, (522) 2022. 10.1016/j.mcat.2022.112206 de Thieulloy, L.; Barois, C.; Mongin, C.; Leray, I.; Guerrin, C.; Aloise, S.; Buntinx, G.; Perrier, A. Is it possible to "simply" predict the photoejection of a cation? Example of azacrown-substituted (bpy)Re(CO)(3)L (+) complexes Journal of Photochemistry and Photobiology a-Chemistry, (426) 2022. 10.1016/j.jphotochem.2021.113714 Deak, N.; Septelean, R.; Buta, L.; Moraru, I. T.; Cretoiu, I. A.; Soran, A.; Nemes, G. Novel coordination compounds featuring 9-chloro-9-phosphaalkenylchloro-9-germafluorene ligands Polyhedron, (221) 2022. 10.1016/j.poly.2022.115866 Del Vigo, E. A.; Stortz, C. A.; Marino, C. d-Allose, a rare sugar. Synthesis of d-allopyranosyl acceptors from glucose, and their regioselectivity in glycosidation reactions Organic & Biomolecular Chemistry, (20): 4589-4598 2022. 10.1039/d2ob00590e Demkiw, K. M.; Hu, C. T.; Woerpel, K. A. Hyperconjugative Interactions of the Carbon-Halogen Bond that Influence the Geometry of Cyclic alphaHaloacetals br Journal of Organic Chemistry, (87): 5315-5327 2022. 10.1021/acs.joc.2c00148 Denes, E.; Marongiu, L.; Arca, M.; Lippolis, V.; Silvestru, A. New ionic {2-(Me2NCH2)C6H4}(R){(EPPh2)(2)N}H(EPPh2)(2)N (R=2-(Me2NCH2)C6H4, Bu-n; E = O, S, Se) compounds. Solution behaviour and solid state structure Journal of Organometallic Chemistry, (963) 2022. 10.1016/j.jorganchem.2022.122282 Desai, A. L.; Bhatt, K.; Modi, K. M.; Patel, N. P.; Panchal, M.; Kongor, A.; Patel, C. N.; Liska, A. Calix 4 pyrrole based scrupulous probe for track on of tryptophan: Host-guest interaction, in silico modeling and molecular docking insights Chemical Physics, (554) 2022. 10.1016/j.chemphys.2021.111426 Devi, P. K.; Viswanathan, P.; Sabirneeza, A. A. F. Synthesis, growth, spectroscopic, thermal, dielectric and DFT studies of piperazinium bis (trichloro acetate) Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131765 Devi, V.; Awasthi, P. Synthesis, structural, DFT and bio-assay of novel ethyl 3-(2-(4-chlorophenoxy)acetamido) propanoate on Galleria mellonela (wax moth)-a juvenile hormone mimic as potential insect growth regulator (IGR) Journal of Molecular Structure, (1248) 2022. 10.1016/j.molstruc.2021.131464 Dexlin, X. D. D.; Tarika, J. D. D.; Sethuram, M.; Beaula, T. J. Synthesis, vibrational Depictions, IRI interpretations and docking research on coordination metal complex Diaqua aspartato zinc (II) monohydrate using DFT approach Journal of Molecular Liquids, (351) 2022. 10.1016/j.molliq.2022.118687 Dhandapani, A.; Veeramanikandan, S.; Kumar, R. S.; Almansour, A. I.; Arumugam, N.; Subashchandrabose, S.; Suresh, J.; Arulraj, R.; Gajalakshmi, D. p Synthesis, in vitro and in silico antitumor evaluation of 3-(2,6-dichlorophenyl)-1,5-diphenylpentane-1,5dione: Structure, spectroscopic, RDG, Hirshfeld and DFT based analyses Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.132002 DiLillo, A. M.; Chan, K. K.; Sun, X. L.; Ao, G. Y. Glycopolymer-Wrapped Carbon Nanotubes Show Distinct Interaction of Carbohydrates With Lectins Frontiers in Chemistry, (10) 2022. 10.3389/fchem.2022.852988 Dimic, D. S.; Kaluderovic, G. N.; Avdovic, E. H.; Milenkovic, D. A.; Aivanovic, M. N.; Potocnak, I.; Samolova, E.; Dimitrijevic, M. S.; Saso, L.; Markovic, Z. S.; Markovic, J. D. M. Synthesis, Crystallographic, Quantum Chemical, Antitumor, and Molecular Docking/Dynamic Studies of 4Hydroxycoumarin-Neurotransmitter Derivatives International Journal of Molecular Sciences, (23) 2022. 10.3390/ijms23021001 Ding, Y. Q.; Chen, Z. Y.; Li, Z. Y.; Cheng, X.; Wang, M.; Ma, J. B. Lithium-Assisted Dinitrogen Reduction Mediated by Nb2LiNO1-4- Cluster Anions: Electron Donors or Structural Units Journal of Physical Chemistry A, (126): 1511-1517 2022. 10.1021/acs.jpca.1c10868 Ding, Y. Q.; Lu, H. F.; Mou, Q. H.; Peng, D.; Yu, M. T.; Wu, Y. H. A DFT study on the cyclization-degradation mechanism for phenylmethylsiloxanes in thermal vacuum Polymer Degradation and Stability, (195) 2022. 10.1016/j.polymdegradstab.2021.109802 Dogan, Z.; Selcuki, N. A.; Coles, S. J.; Sengul, A. Unprecedented platinum(II) coordination compound of sterically hindered 3,3 '-bis(NH-benzimidazol-2-yl)-2,2 '-bipyridine ligand Inorganica Chimica Acta, (529) 2022. 10.1016/j.ica.2021.120665 Dong, X. X.; Zhao, Y.; Li, J.; Wang, H.; Bu, Y. X.; Cheng, S. B. Dual External Field-Engineered Hyperhalogen Journal of Physical Chemistry Letters, (13): 3942-3948 2022. 10.1021/acs.jpclett.2c00916 Dordevic, S.; Radenkovic, S. Electronic structure, stability, and aromaticity of M2B6 (M = Mg, Ca, Sr, and Ba): an interplay between spin pairing and electron delocalization Physical Chemistry Chemical Physics, (24): 5833-5841 2022. 10.1039/d1cp04791d Dosso, J.; Bartolomei, B.; Demitri, N.; Cossio, F. P.; Prato, M. Phenanthrene-Extended Phenazine Dication: An Electrochromic Conformational Switch Presenting Dual Reactivity Journal of the American Chemical Society, (144): 7295-7301 2022. 10.1021/jacs.2c00493 Douvris, C.; Lampropoulos, C.; Matatov, D.; Wink, D. J.; Kuznetsov, A. E.; Bussan, D. Synthesis and structural characterization of the first stable cycloheptatrienyl metal complexes bearing a CF3 moiety. DFT investigations of structures, energetics, NBO charges, and frontier MOs of W-CF3 and Mo-CF3 with ?(7)-C7H7 and eta(5)-C5H5 Polyhedron, (221) 2022. 10.1016/j.poly.2022.115875 Drummer, M. C.; Weerasooriya, R. B.; Gupta, N.; Phelan, B. T.; Valentine, A. J. S.; Cordones, A. A.; Li, X. S.; Chen, L. X.; Glusac, K. D. Long-Lived Excited State in a Solubilized Graphene Nanoribbon Journal of Physical Chemistry C, (126): 1946-1957 2022. 10.1021/acs.jpcc.1c10024 Du, S. L.; Zhang, H.; Kuai, P. Y.; Guo, B. J.; Weng, Z. K. Ab Initio Study on Interactions between B10-nAln (n=0, 1, 2) Clusters and Lithium Ion Russian Journal of Physical Chemistry A, (96): 1022-1027 2022. 10.1134/s0036024422050272 Dupont, J.; Guillotb, R.; Lepere, V.; Zehnacker, A. Jet-cooled laser spectroscopy and solid-state vibrational circular dichroism of the cyclo-(Tyr-Phe) diketopiperazine dipeptide Journal of Molecular Structure, (1262) 2022. 10.1016/j.molstruc.2022.133059 Durant, A. G.; Nicol, E. A.; McInnes, B. M.; Schwan, A. L. A DFT examination of the role of proximal boron functionalities in the S-alkylation of sulfenic acid anions Organic & Biomolecular Chemistry, (20): 649-657 2022. 10.1039/d1ob02083h Duston, T. B.; Pike, R. D.; Welch, D. A.; Nicholas, A. D. Pyridine interaction with gamma-CuI: synergy between molecular dynamics and molecular orbital approaches to molecule/surface interactions Physical Chemistry Chemical Physics, (24): 7950-7960 2022. 10.1039/d1cp05888f Dutta, J.; Sahu, A. K.; Bhadauria, A. S.; Biswal, H. S. Carbon-Centered Hydrogen Bonds in Proteins Journal of Chemical Information and Modeling, (62): 1998-2008 2022. 10.1021/acs.jcim.2c00015 Dyminska, L.; Hanuza, J.; Janczak, J.; Ptak, M.; Lisiecki, R. The Structural and Optical Properties of 1,2,4-Triazolo 4,3-a pyridine-3-amine Molecules, (27) 2022. 10.3390/molecules27030721 Egorov, S. A.; Evarestov, R. A. Antiferromagnetism-induced spin splitting in monolayers of layered and non-layered crystals: Symmetrybased analysis and Density Functional Theory calculation Physica E-Low-Dimensional Systems & Nanostructures, (139) 2022. 10.1016/j.physe.2021.115118 Ehrlich, L.; Gericke, R.; Brendler, E.; Wagler, J. P-Ru-Complexes with a Chelate-Bridge-Switch: A Comparison of 2-Picolyl and 2-Pyridyloxy Moieties as Bridging Ligands Molecules, (27) 2022. 10.3390/molecules27092778 Eimre, K.; Urgel, J. I.; Hayashi, H.; Di Giovannantonio, M.; Ruffieux, P.; Sato, S.; Otomo, S.; Chan, Y. S.; Aratani, N.; Passerone, D.; Groning, O.; Yamada, H.; Fasel, R.; Pignedoli, C. A. On-surface synthesis and characterization of nitrogen-substituted undecacenes Nature Communications, (13) 2022. 10.1038/s41467-022-27961-1 El Bakouri, O.; Szczepanik, D. W.; Jorner, K.; Ayub, R.; Bultinck, P.; Sola, M.; Ottosson, H. Three-Dimensional Fully ?-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D? br Journal of the American Chemical Society, (144): 8560-8575 2022. 10.1021/jacs.1c13478 El Mouhi, R.; Slimi, A.; Fitri, A.; Benjelloun, A. T.; ElKhattabi, S.; Benzakour, M.; McHarfi, M.; Kurban, M. DFT, DFTB and TD-DFT theoretical investigations of p-conjugated molecules based on thieno 2,3-b indole for dye-sensitized solar cell applications Physica B-Condensed Matter, (636) 2022. 10.1016/j.physb.2022.413850 El-Mansy, M. A. M.; Suvitha, A. R.; Maharani, N. Y.; Vedi, A. Boosted Electronic, NLO and Absorption Characteristics for Quercetin and Taxifolin; Comparative Experimental and DFT Studies Biointerface Research in Applied Chemistry, (12): 8241-8257 2022. 10.33263/briac126.82418257 El-Mansy, M. A. M.; Suvitha, A. R.; Maharani, N. Y.; Vedi, A. Boosted Electronic, NLO and Absorption Characteristics for Quercetin and Taxifolin: Comparative Experimental and DFT Studies Biointerface Research in Applied Chemistry, (12): 7886-7902 2022. 10.33263/briac126.78867902 El-Naggar, M. A.; Albering, J. H.; Barakat, A.; Abu-Youssef, M. A. M.; Soliman, S. M.; Badr, A. M. A. New bioactive 1D Ag(I) coordination polymers with pyrazole and triazine ligands; Synthesis, X-ray structure, Hirshfeld analysis and DFT studies Inorganica Chimica Acta, (537) 2022. 10.1016/j.ica.2022.120948 El-Shamy, N. T.; Alkaoud, A. M.; Hussein, R. K.; Ibrahim, M. A.; Alhamzani, A. G.; Abou-Krisha, M. M. DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6 '-Diamino-1,1 ',3,3 'tetramethyl-5,5 '-(4-chlorobenzylidene)bis pyrimidine-2,4(1H,3H)-dione Molecules, (27) 2022. 10.3390/molecules27030620 Elangovan, N.; Gangadharappa, B.; Thomas, R.; Irfan, A. Synthesis of a versatile Schiff base 4-((2-hydroxy-3, 5-diiodobenzylidene)amino) benzenesulfonamide from 3,5-diiodosalicylaldehyde and sulfanilamide, structure, electronic properties, biological activity prediction and experimental antimicrobial properties Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131700 Elangovan, N.; Thomas, R.; Sowrirajan, S. Synthesis of Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-thiazole-2-yl)benzenesu lfonamide with antimicrobial potential, structural features, experimental biological screening and quantum mechanical studies Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131762 Elgengehi, S. M.; El-Taher, S.; El-Kelany, K. E. Adsorption of chlorine oxyanions, as water disinfectant by-products, on graphene flakes: A quantum chemical investigation Surfaces and Interfaces, (28) 2022. 10.1016/j.surfin.2021.101601 Elguero, J.; Alkorta, I. A DFT study of the tautomerism of 1H-benzo de cinnolines and their protonated forms Theoretical Chemistry Accounts, (141) 2022. 10.1007/s00214-022-02883-9 Elhusseiny, A. F.; El-Dissouky, A.; Mautner, F.; Tawfik, E. M.; El-Sayed, D. S. An insight into non-covalent interactions in binary, ternary and quaternary copper (II) complexes: Synthesis, Xray structure, DFT calculations, antimicrobial activity and molecular docking studies Inorganica Chimica Acta, (532) 2022. 10.1016/j.ica.2021.120748 Endo, J.; Suzuki, Y. Reassessment of vibration spectra in alkali phosphate crystals Journal of the Ceramic Society of Japan, (130): 324-326 2022. 10.2109/jcersj2.21180 Endo, J.; Suzuki, Y. Reassessment of vibration spectra in alkaline earth metaphosphate crystals Journal of the Ceramic Society of Japan, (130): 351-354 2022. 10.2109/jcersj2.22034 Ermis, E.; Ermis, T.; Sahiner, A. Synthesis, characterization of (E)-3-((2-hydroxy-5-(thiophen-2-yl) b enzylidene)amino)b enzonitrile and optimization of its energy by Fuzzy Logic Modelling Journal of Molecular Structure, (1262) 2022. 10.1016/j.molstruc.2022.133056 Eroshin, A. V.; Otlyotov, A. A.; Kuzmin, I. A.; Stuzhin, P. A.; Zhabanov, Y. A. DFT Study of the Molecular and Electronic Structure of Metal-Free Tetrabenzoporphyrin and Its Metal Complexes with Zn, Cd, Al, Ga, In International Journal of Molecular Sciences, (23) 2022. 10.3390/ijms23020939 Esfandiarpour, R.; Badalkhani-Khamseh, F.; Hadipour, N. L. Exploration of phosphorene as doxorubicin nanocarrier: An atomistic view from DFT calculations and MD simulations Colloids and Surfaces B-Biointerfaces, (215) 2022. 10.1016/j.colsurfb.2022.112513 Estrada, A. L.; Wititsuwannakul, T.; Kromm, K.; Hampel, F.; Hall, M. B.; Gladysz, J. A. Syntheses, rearrangements, and structural analyses of unsaturated nitrogen donor ligands derived from diphenyldiazomethane and the chiral rhenium Lewis acid (eta(5)-C5H5)Re(NO)(PPh3) (+) Dalton Transactions, (51): 7305-7320 2022. 10.1039/d2dt00890d Etabti, H.; Fitri, A.; Benjelloun, A. T.; Benzakour, M.; McHarfi, M. Efficient tuning of benzocarbazole based small donor molecules with D-pi-A-pi-D configuration for highefficiency solar cells via pi-bridge manipulation: A DFT/TD-DFT study Computational and Theoretical Chemistry, (1208) 2022. 10.1016/j.comptc.2021.113580 Ethiraj, J.; Sekar, R.; Shankar, B.; Nanjan, M. J.; Sankaranarayanan, R. K.; Vu, K. B. Structural investigations of halogen substituted 1,4-dihydropyridine derivatives: Crystallographic and computational studies Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.132008 Evans, A. M.; Strauss, M. J.; Corcos, A. R.; Hirani, Z.; Ji, W.; Hamachi, L. S.; Aguilar-Enriquez, X.; Chavez, A. D.; Smith, B. J.; Dichtel, W. R. Two-Dimensional Polymers and Polymerizations Chemical Reviews, (122): 442-564 2022. 10.1021/acs.chemrev.0c01184 Fan, C. M.; Zhang, L.; Zhu, C. X.; Cao, J. J.; Xu, Y. L.; Sun, P.; Zeng, G. X.; Jiang, W.; Zhang, Q. X. Efficient glycolysis of PET catalyzed by a metal-free phosphazene base: the important role of EG(- dagger Electronic supplementary information (ESI) available. See DOI: 10.1039/d1gc03885k ) Green Chemistry, (24): 1294-1301 2022. 10.1039/d1gc03885k Fani, M.; Pourafshary, P.; Mostaghimi, P.; Mosavat, N. Application of microfluidics in chemical enhanced oil recovery: A review Fuel, (315) 2022. 10.1016/j.fuel.2022.123225 Fasiuddin, G. S.; Khan, F. L. A.; Muthu, S.; Irfan, A.; Javed, S. Synthesis, spectral property, IEF-PCM solvation, anti-microbial evaluation and molecular docking studies of 6 amino-2-(4 nitrophenyl)-1H-benzimidazole Journal of Molecular Liquids, (352) 2022. 10.1016/j.molliq.2022.118756 Fasiuddin, G. S.; Khan, F. L. A.; Sakthivel, S.; Muthu, S.; Irfan, A. Synthesis, Spectroscopic, Molecular Docking and inhibitory activity of 6-Bromo-2-(4-chlorophenyl)-1Hbenzimidazole- a DFT approach Journal of Molecular Structure, (1261) 2022. 10.1016/j.molstruc.2022.132815 Fatahiyan, L.; Manesh, A. T.; Abadi, N. M. Homo pair formations of thiobarbituric acid: DFT calculations and QTAIM analysis Main Group Chemistry, (21): 303-313 2022. 10.3233/mgc-210156 Fathalla, E. M.; Altowyan, M. S.; Albering, J. H.; Barakat, A.; Abu-Youssef, M. A. M.; Soliman, S. M.; Badr, A. M. A. Synthesis, X-ray Structure, Hirshfeld, DFT and Biological Studies on a Quinazolinone-Nitrate Complex Molecules, (27) 2022. 10.3390/molecules27031089 Fatima, A.; Khanum, G.; Savita, S.; Pooja, K.; Verma, I.; Siddiqui, N.; Javed, S. Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug Journal of Molecular Liquids, (346) 2022. 10.1016/j.molliq.2021.117150 Fatima, A.; Khanum, G.; Sharma, A.; Garima, K.; Savita, S.; Verma, I.; Siddiqui, N.; Javed, S. Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride Journal of Molecular Structure, (1249) 2022. 10.1016/j.molstruc.2021.131571 Fatima, A.; Ali, A.; Shabbir, S.; Khan, M.; Mehkoom, M.; Afzal, S. M.; Ahmad, M.; Althubeiti, K.; Siddiqui, N.; Singh, M.; Javed, S. Synthesis, crystal structure, characterization, Hirshfeld analysis, molecular docking and DFT calculations of 5Phenylamino-isophthalic acid: A good NLO material Journal of Molecular Structure, (1261) 2022. 10.1016/j.molstruc.2022.132791 Feng, A. L.; Liu, Y. H.; Yang, Y. Y.; Zhu, R. X.; Zhang, D. J. Theoretical Insight into the Mechanism and Selectivity in Manganese-Catalyzed Oxidative C(sp(3))-H Methylation Acs Catalysis, (12): 2290-2301 2022. 10.1021/acscatal.1c05025 Feng, R.; Xue, K.; Dai, J.; An, J. Y.; Wu, Z. H.; Liang, K. W.; Si, Y. F.; Dai, L. B.; Zou, J. J.; Pan, L. DFT study on mechanism of acetylene hydroamination catalyzed by metal chloride Chemical Engineering Science, (253) 2022. 10.1016/j.ces.2022.117559 Fernandes, A. G. D.; Viana, R. B.; Moreno-Fuquen, R.; Gatto, C. C.; Lang, E. S.; Modolo, M. Z.; Silva, A. K.; Lemos, S. S.; Hagenbach, A.; Abram, U.; Deflon, V. M. Oxorhenium(V) complexes with a benzyldithiocarbazate ligand: synthesis, crystal structure, spectroscopic and DFT analyses Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131875 Fernandez, E.; Boronat, M.; Corma, A. The 2D or 3D morphology of sub-nanometer Cu-5 and Cu-8 clusters changes the mechanism of CO oxidation Physical Chemistry Chemical Physics, (24): 4504-4514 2022. 10.1039/d1cp05166k Filatov, A. S.; Larina, A. G.; Petrov, M. L.; Boitsov, V. M.; Stepakov, A. V. Synthesis of Quinolino 1,2-c quinazolin-6-one Derivatives via Formal (4+2)-Cycloaddition of Alkenes to Quinazoline-Derived N-Acyliminium Cations: An Experimental and Theoretical Study Synthesis-Stuttgart, (54): 2395-2414 2022. 10.1055/a-1755-2061 Florez, E.; Acelas, N.; Gomez, S.; Hadad, C.; Restrepo, A. To Be or Not To Be? that is the Entropic, Enthalpic, and Molecular Interaction Dilemma in the Formation of (Water)(20) Clusters and Methane Clathrate Chemphyschem, (23) 2022. 10.1002/cphc.202100716 Fontana, N.; Espinosa-Jalapa, N. A.; Seidl, M.; Bauer, J. O. Hidden silylium-type reactivity of a siloxane-based phosphonium-hydroborate ion pair Chemical Communications, (58): 2144-2147 2022. 10.1039/d1cc07016a Francis, M.; Roy, S. EDA-NOCV Analysis of Donor-Base-Stabilized Elusive Monomeric Aluminum Phosphides (L)P-Al(L '); L, L ' = cAAC(Me), NHCMe, PMe3 Acs Omega, (7): 1-9 2022. 10.1021/acsomega.1c05476 Freindorf, M.; Kraka, E. BF3-Catalyzed Diels-Alder Reaction between Butadiene and Methyl Acrylate in Aqueous Solution-An URVA and Local Vibrational Mode Study Catalysts, (12) 2022. 10.3390/catal12040415 Freindorf, M.; Tao, Y. W.; Kraka, E. A Closer Look at the Isomerization of 5-Androstene-3,17-Dione to 4-Androstene-3,17-Dione in Ketosteroid Isomerase Journal of Computational Biophysics and Chemistry, (21): 313-333 2022. 10.1142/s2737416521400032 Furer, V. L.; Potapova, L. I.; Chachkov, D. V.; Vatsouro, I. M.; Kovalev, V. V.; Shokova, E. A.; Kovalenko, V. I. Investigation of H-bonding of p-(3-carboxymethyl-1-adamantyl)calix 6 arene by IR spectroscopy Journal of Molecular Structure, (1248) 2022. 10.1016/j.molstruc.2021.131472 Fusi, G. M.; Lim, Z.; Lindell, S. D.; Gomez-Bengoa, E.; Gordon, M. R.; Gazzola, S. 2-and 6-Purinylmagnesium Halides in Dichloromethane: Scope and New Insights into the Solvent Influence on the C-Mg Bond European Journal of Organic Chemistry, (2022) 2022. 10.1002/ejoc.202101009 Gacitua, M.; Carreno, A.; Morales-Guevara, R.; Paez-Hernandez, D.; Martinez-Araya, J. I.; Araya, E.; Preite, M.; Otero, C.; Rivera-Zaldivar, M. M.; Silva, A.; Fuentes, J. A. Physicochemical and Theoretical Characterization of a New Small Non-Metal Schiff Base with a Differential Antimicrobial Effect against Gram-Positive Bacteria International Journal of Molecular Sciences, (23) 2022. 10.3390/ijms23052553 Galabov, B.; Popov, V. A.; Cheshmedzhieva, D.; Ilieva, S.; Schaefer, H. F. Hydrogen bonding as a probe of electron density Variations: Substituted pyridines Chemical Physics Letters, (791) 2022. 10.1016/j.cplett.2022.139378 Galassi, R.; Luciani, L.; Graiff, C.; Manca, G. A Reinterpretation of the Imidazolate Au(I) Cyclic Trinuclear Compounds Reactivity with Iodine and Methyl Iodide with the Perspective of the Inverted Ligand Field Theory Inorganic Chemistry, (61): 3527-3539 2022. 10.1021/acs.inorgchem.1c03492 Gallegos, M.; Guevara-Vela, J. M.; Pendas, A. M. NNAIMQ: A neural network model for predicting QTAIM charges Journal of Chemical Physics, (156) 2022. 10.1063/5.0076896 Gallegos, M.; Costales, A.; Pendas, A. M. A real space picture of the role of steric effects in S(N)2 reactions Journal of Computational Chemistry, (43): 785-795 2022. 10.1002/jcc.26834 Gallegos, M.; Costales, A.; Pendas, A. M. Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions? Journal of Physical Chemistry A, (126): 1871-1880 2022. 10.1021/acs.jpca.2c00415 Galvan, J. E.; Aguilar, E. C.; Ulic, S. E.; Molina, R. D. I.; Arena, M. E.; Diaz, S. B.; Ben Altabef, A.; Tuttolomondo, M. E. Structural, spectroscopic and biological study of trifluoroethyl methansulfonate (methylsulfonyl), TFMSMS Journal of Molecular Structure, (1262) 2022. 10.1016/j.molstruc.2022.133000 Gandomi, F.; Vakili, M.; Darugar, V.; Takjoo, R.; Tayyari, S. F. Optimized molecular geometry, vibrational analysis, and Fe-O bond strength of Tris(alphacyanoacetylacetonate)iron(III):An experimental and theoretical study Journal of Molecular Structure, (1248) 2022. 10.1016/j.molstruc.2021.131444 Gao, Y. Y.; Xu, F.; Wu, J. C.; Zhao, H. G.; Ebadi, A. G. Detection and adsorption of cathinone drug by magnesium oxide nanostructure: DFT study Computational and Theoretical Chemistry, (1207) 2022. 10.1016/j.comptc.2021.113507 Gao, S. J.; Guo, J. C.; Zhai, H. J. Boron Oxide B5O6- Cluster as a Boronyl-Based Inorganic Analog of Phenolate Anion Frontiers in Chemistry, (10) 2022. 10.3389/fchem.2022.868782 Gao, X.; Ma, D. Y.; Huang, Q. S.; Ren, T. G.; Li, G. H.; Guo, L. Pyrazole ionic liquid corrosion inhibitor for magnesium alloy: Synthesis, performances and theoretical explore Journal of Molecular Liquids, (353) 2022. 10.1016/j.molliq.2022.118769 Gao, S. S.; Zhang, J.; Yin, K.; Chen, Y. L.; He, Y. Z.; Li, T.; Chen, L. S.; Zeng, Y. Y.; Zheng, W. X.; Ni, C. L.; Liu, W.; Zhang, Y. M. Syntheses, crystal structures, optical properties, antibacterial activity and DFT calculations of two substituted benzyl triphenylphosphinium picrates Journal of Molecular Structure, (1263) 2022. 10.1016/j.molstruc.2022.133178 Gao, Y. X.; Banjade, H.; Wu, M. H.; Jena, P. SbCl4: An Exceptional Superhalogen as the Building Block of a Mixed Valence Supercrystal with Unconventional Ferroelectricity Journal of Physical Chemistry Letters, (13): 1049-1056 2022. 10.1021/acs.jpclett.1c04119 Gao, M.; Zhao, Q. B.; Yu, H.; Fu, M.; Li, Q. Z. Insight into Spodium-pi Bonding Characteristics of the MX2 center dot center dot center dot pi (M = Zn, Cd and Hg; X = Cl, Br and I) Complexes-A Theoretical Study Molecules, (27) 2022. 10.3390/molecules27092885 Garcia-Cruz, R.; Gonzalez-Torres, J.; Montoya-Moreno, A.; Dominguez-Soria, V.; Luna-Garcia, H.; Poulain, E.; Arellano, J. S.; Olvera-Neria, O. The pi back-donation influence in CO oxidation on small and oxidized Au-Ag clusters Chemical Physics, (556) 2022. 10.1016/j.chemphys.2022.111462 Ge, Y.; Zhu, Q.; Li, Y. Z.; Dong, H.; Ma, J. An electrostatic-variable coarse-grained model for predicting enthalpy of vaporization, surface tension, diffusivity, conductivity, and dielectric constant of aqueous ionic liquid Journal of Molecular Liquids, (346) 2022. 10.1016/j.molliq.2021.118230 Geethapriya, J.; Shanthidevi, A.; Arivazhagan, M.; Elangovan, N.; Thomas, R. Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5methylfuran-2-yl)methylene)amino) benzenesulfonamide from 5-methyl-2-furaldehyde and sulfanilamide Journal of the Indian Chemical Society, (99) 2022. 10.1016/j.jics.2022.100418 Genc, F.; Bsehen, H.; Kandemirli, F. Quantum Chemical Studies of Carbazochrome Molecule Journal of the Chemical Society of Pakistan, (44): 109-131 2022. 10.52568/000997/jcsp/44.02.2022 Gendron, F.; Grasser, M.; Le Guennic, B. Near-infrared circular dichroism of the ytterbium DOTMA complex: an ab initio investigation Physical Chemistry Chemical Physics, (24): 5404-5410 2022. 10.1039/d1cp01675j Ghara, M.; Giri, S.; Das, P.; Chattaraj, P. K. Possible C-F bond activation by B(C6F5)(3)/lutidine and Al(C6F5)(3)/lutidine frustrated Lewis pair: an in silico study Journal of Chemical Sciences, (134) 2022. 10.1007/s12039-021-02010-4 Gharaati, A.; Abed, Y.; Mostaghni, F. NONLINEAR OPTICAL CHARACTERISTICS OF N,N '-BIS(SALICYLIDENE)-p-PHENYLENEDIAMINE: Z-SCAN TECHNIQUE AND QUANTUM MECHANICAL CALCULATIONS Bulletin of the Chemical Society of Ethiopia, (36): 465-477 2022. 10.4314/bcse.v36i2.18 Ghenaatian, H. R.; Shakourian-Fard, M.; Alizadeh, V.; Kamath, G. DFT study of interaction of Palladium Pd-n (n=1-6) nanoparticles with deep eutectic solvents Journal of Molecular Graphics & Modelling, (110) 2022. 10.1016/j.jmgm.2021.108072 Gholivand, K.; Mohammadpanah, F.; Pooyan, M.; Roohzadeh, R. Evaluating anti-coronavirus activity of some phosphoramides and their influencing inhibitory factors using molecular docking, DFT, QSAR, and NCI-RDG studies Journal of Molecular Structure, (1248) 2022. 10.1016/j.molstruc.2021.131481 Gholizadeh, A.; Dehbandi, B. First-principles study on structural, electronic, and magnetic properties of 3d transition metal-substituted chiral (6, 3) carbon nanotube Computational Condensed Matter, (30) 2022. 10.1016/j.cocom.2021.e00621 Ghosh, S.; Sarkar, S.; Chowdhury, J. Structural and electronic properties of wide band gap charge transfer insulator Hg2Cl2: Insights from the firstprinciple calculations Materials Chemistry and Physics, (276) 2022. 10.1016/j.matchemphys.2021.125379 Gibbs, C. A.; Weber, D. S.; Warren, J. J. Clustering of Aromatic Amino Acid Residues around Methionine in Proteins Biomolecules, (12) 2022. 10.3390/biom12010006 Golczak, A.; Insinska-Rak, M.; Davoudpour, A.; Saeed, D. H.; Menova, P.; Mojr, V.; Cibulka, R.; Khmelinskii, I.; Mrowczynska, L.; Sikorski, M. Photophysical properties of alloxazine derivatives with extended aromaticity - Potential redox-sensitive fluorescent probe Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (272) 2022. 10.1016/j.saa.2022.120985 Goldsztejn, G.; Mundlapati, V. R.; Brenner, V.; Gloaguen, E.; Mons, M. Selenium in Proteins: Conformational Changes Induced by Se Substitution on Methionine, as Studied in Isolated Model Peptides by Optical Spectroscopy and Quantum Chemistry Molecules, (27) 2022. 10.3390/molecules27103163 Golzadeh, B.; Kazeri-shandiz, S.; Akbari, A. On the nature of M-L bond and the puckering of some B-heterocyclic carbenes and silylenes in their relevant complexes with coinage metals: A theoretical quest Journal of Molecular Structure, (1252) 2022. 10.1016/j.molstruc.2021.132192 Gomez, S.; Rojas-Valencia, N.; Restrepo, A. Analysis of Conformational Preferences in Caffeine Molecules, (27) 2022. 10.3390/molecules27061937 Gomez, S.; Rojas-Valencia, N.; Giovannini, T.; Restrepo, A.; Cappelli, C. Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman Molecules, (27) 2022. 10.3390/molecules27020442 Gomila, R. M.; Bauza, A.; Frontera, A. Enhancing chalcogen bonding by metal coordination Dalton Transactions, (51): 5977-5982 2022. 10.1039/d2dt00796g Goncalves, R. F. B.; Kuznetsov, A.; Rocco, B. T.; Jr, L. R.; Rocco, J. Reactive molecular dynamics and DFT simulations of FTDO explosive Computational and Theoretical Chemistry, (1212) 2022. 10.1016/j.comptc.2022.113723 Goncalves, R. F. B.; Iha, B. K. V.; Rocco, J.; Kuznetsov, A. E. Reactive molecular dynamics of pyrolysis and combustion of alternative jet fuels: A ReaxFF study Fuel, (310) 2022. 10.1016/j.fuel.2021.122157 Gong, W.; Xie, Y.; Pham, T. D.; Shetty, S.; Son, F. A.; Idrees, K. B.; Chen, Z. J.; Xie, H. M.; Liu, Y.; Snurr, R. Q.; Chen, B. L.; Alameddine, B.; Cui, Y.; Farha, O. K. Creating Optimal Pockets in a Clathrochelate-Based Metal-Organic Framework for Gas Adsorption and Separation: Experimental and Computational Studies Journal of the American Chemical Society, (144): 3737-3745 2022. 10.1021/jacs.2c00011 Gopika, S.; Augustine, C. Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fenicotianamine complexes in graminaceous plants Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05065-3 Gorantla, K. R.; Mallik, B. S. Catalytic Mechanism of Competing Proton Transfer Events from Water and Acetic Acid by Co-II(bpbH(2))Cl-2 for Water Splitting Processes Journal of Physical Chemistry A, (126): 1321-1328 2022. 10.1021/acs.jpca.1c07353 Gorantla, S.; Mondal, K. C. Estimations of Fe0/-1-N-2 interaction energies of iron(0)-dicarbene and its reduced analogue by EDA-NOCV analyses: crucial steps in dinitrogen activation under mild conditions Rsc Advances, (12): 3465-3475 2022. 10.1039/d1ra08348a Gotz, A.; Wang, X. Y.; Ruini, A.; Zheng, W. H.; Soltani, P.; Graf, R.; Tries, A.; Li, J.; Palma, C. A.; Molinari, E.; Hansen, M. R.; Wang, H.; Prezzi, D.; Mullen, K.; Narita, A. Band structure modulation by methoxy-functionalization of graphene nanoribbons Journal of Materials Chemistry C, (10): 4173-4181 2022. 10.1039/d1tc05695f Gourlaouen, C.; Piquemal, J. P. On the Quantum Chemical Nature of Lead(II) "Lone Pair" Molecules, (27) 2022. 10.3390/molecules27010027 Grabowski, S. J. pi-Hole Tetrel Bonds-Lewis Acid Properties of Metallylenes Crystals, (12) 2022. 10.3390/cryst12010112 Grudova, M. V.; Khrustalev, V. N.; Kubasov, A. S.; Strashnov, P. V.; Matsulevich, Z. V.; Lukiyanova, J. M.; Borisova, G. N.; Kritchenkov, A. S.; Grishina, M. M.; Artemjev, A. A.; Buslov, I. V.; Osmanov, V. K.; Nenajdenko, V. G.; Trung, N. Q.; Borisov, A. V.; Tskhovrebov, A. G. Adducts of 2-Pyridylselenenyl Halides and Nitriles as Novel Supramolecular Building Blocks: Four-Center Se center dot center dot center dot N Chalcogen Bonding versus Other Weak Interactions Crystal Growth & Design, (22): 313-322 2022. 10.1021/acs.cgd.1c00954 Gu, J.; Yang, Y.; Song, Y.; Jiang, J. Theoretical insight into the initial reaction of ozone with peroxide: Single electron transfer or adduct formation Chemical Engineering Journal, (429) 2022. 10.1016/j.cej.2021.132308 Gu, J.; Zhang, W.; Ma, J.; Huo, Z. L.; Song, Y. Ultraviolet photolysis of monochloro-p-benzoquinone (MCBQ) in aqueous solution: Theoretical investigation into the dechlorination Chemosphere, (291) 2022. 10.1016/j.chemosphere.2021.132884 Guan, Y.; Londono-Salazar, J.; Pei, Z.; Powell, D. R.; Shao, Y. H.; Richter-Addo, G. B. Interactions of N-hydroxyamphetamine with an iron porphyrin: A unique intramolecular H-bond probed by DFT calculations Journal of Inorganic Biochemistry, (231) 2022. 10.1016/j.jinorgbio.2022.111779 Gulbalkan, H. C.; Haslak, Z. P.; Altintas, C.; Uzun, A.; Keskin, S. Multi-scale computational screening to accelerate discovery of IL/COF composites for CO2/N-2 separation Separation and Purification Technology, (287) 2022. 10.1016/j.seppur.2022.120578 Guo, Y. R.; Zhong, Y. Q.; Wu, Z. B.; Wang, C.; Wang, Y. A.; Zhang, J. R.; Wang, H. Y.; Zhao, G. J. The hydrogen bond effect on excited state mechanism for 2-isopropyl thioxanone in protic solvents: Experimental and theoretical investigation Journal of Molecular Liquids, (345) 2022. 10.1016/j.molliq.2021.117012 Guo, Z. Y.; Wei, C. L.; Wang, S. F.; Qi, F.; He, Z.; Majeed, U.; Huang, J. Crystal structure analysis of three ( E )- N -(3-methyl, 5-fluorinephenyl)-2-(4-substitute d b enzylidene)thiosemicarbazone derivatives: Experimental and theoretical studies Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131383 Guo, Y. P.; Ding, S. S.; Zhang, N.; Xu, Z. F.; Wu, S. F.; Hu, J. L.; Xiang, Q.; Li, Z. Y.; Chen, X.; Sato, S.; Wu, J. S.; Sun, Z. pi-Extended Doublet Open-Shell Graphene Fragments Exhibiting One-Dimensional Chain Stacking Journal of the American Chemical Society, (144): 2095-2100 2022. 10.1021/jacs.1c12854 Guseva, G. B.; Nuraneeva, E. N.; Berezin, M. B.; Antina, E. V. Effect of meso-substituents and solvent on the photo- and thermal stability of BODIPY dyes Journal of Photochemistry and Photobiology a-Chemistry, (423) 2022. 10.1016/j.jphotochem.2021.113620 Guzel, E.; Atmaca, G. Y.; Kuznetsov, A. E.; Turkkol, A.; Bilgin, M. D.; Erdogmus, A. Ultrasound versus Light: Exploring Photophysicochemical and Sonochemical Properties of PhthalocyanineBased Therapeutics, Theoretical Study, and In Vitro Evaluations Acs Applied Bio Materials, (5): 1139-1150 2022. 10.1021/acsabm.1c01199 Haddad, B.; Brandan, S. A.; Fetouhi, B.; Boumediene, M.; Paolone, A.; Villemin, D.; Rahmouni, M.; Bresson, S. Synthesis, NMR, vibrational spectroscopy, thermal and DFT studies of new DABCO hexafluorophosphate based ionic liquid Journal of Molecular Structure, (1258) 2022. 10.1016/j.molstruc.2022.132682 Hagebaum-Reignier, D.; Racine, J.; Humbel, S. Electronic densities and valence bond wave functions Journal of Chemical Physics, (156) 2022. 10.1063/5.0094554 Halim, S. A.; Ibrahim, M. A. Simple quantum computation composition, DFT modeling, spectroscopic characterization, and charge, NLO analysis of the novel pyridopyrimidineamide Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.132020 Halim, S. A.; Ibrahim, M. A. Synthesis, spectral analysis, quantum studies, NLO, and thermodynamic properties of the novel 5-(6-hydroxy4-methoxy-1-benzofuran-5-ylcarbonyl)-6-amino-3-methyl-1H-py razolo 3,4-b pyridine (HMBPP) Rsc Advances, (12): 13135-13153 2022. 10.1039/d2ra01469f Han, C. C.; Xiong, X. G.; Hong, J.; Yan, S. T.; Fei, Z. J.; Liu, H. T.; Dong, C. W. Probing the electronic structure and Au-C bonding in AuC2nH (n=4-7) using photoelectron imaging spectroscopy and quantum chemical calculations Physical Chemistry Chemical Physics, (24): 5039-5047 2022. 10.1039/d1cp05057e Haridas, A.; Bedajna, S.; Ghosh, S. Substitution at B-H vertices of group 5 metallaborane clusters Journal of Organometallic Chemistry, (961) 2022. 10.1016/j.jorganchem.2021.122250 Hassanpour, A.; Heravi, M. R. P.; Khanmohammadi, A. Electronic sensors for alkali and alkaline earth cations based on Fullerene-C60 and silicon doped on C60 nanocages: a computational study Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05147-2 Hazra, S.; Kuznetsov, M. L.; da Silva, M.; Pombeiro, A. J. L. M-II center dot center dot center dot CI Interaction Supported Heterometallic {(NiSnII)-Sn-II}{Sn-IV} and {(NiSnII)-Sn-II}{Sn-II} Complex Salts: Possibility of Ion-Pair-Assisted Tetrel Bonds Crystal Growth & Design, (22): 341-355 2022. 10.1021/acs.cgd.1c00977 Hazrah, A. S.; Nanayakkara, S.; Seifert, N. A.; Kraka, E.; Jager, W. Structural study of 1-and 2-naphthol: new insights into the non-covalent H-H interaction in cis-1-naphthol Physical Chemistry Chemical Physics, (24): 3722-3732 2022. 10.1039/d1cp05632h Hebestreit, M. L.; Henrichs, C.; Schafer, J.; Martini, J.; Auerswald, J.; Fischer, I.; Krueger, A.; Schmitt, M. Structural changes of 1-(phenylethynyl)naphthalene upon electronic excitation from Franck-Condon fits of several fluorescence emission spectra Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131910 Herbig, M.; Bohme, U.; Kroke, E. SiMIDLINE HORIZONTAL ELLIPSISO proximity in imidosilanes - absence of orbital interactions Zeitschrift Fur Naturforschung Section B-a Journal of Chemical Sciences, (77): 55-67 2022. 10.1515/znb-20210118 Holt, R. A.; Seybold, P. G. Computational Estimation of the Acidities of Pyrimidines and Related Compounds Molecules, (27) 2022. 10.3390/molecules27020385 Horvath, A.; Benko, Z. Understanding the Mechanism of Diels-Alder Reactions withAnionic Dienophiles: A Systematic Comparison of ECX -(E = P, As; X= O, S, Se) Anions br Inorganic Chemistry, (61): 7922-7934 2022. 10.1021/acs.inorgchem.2c00549 Hossain, M. S.; Saha, J. K. Adsorption of hazardous gases on poly(3,4-ethylenedioxythiophene): Density functional theory study International Journal of Chemical Kinetics, (54): 121-129 2022. 10.1002/kin.21546 Hosseinzadeh, M.; Masoudi, S.; Masnabadi, N.; Azarakhshi, F. Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems Materials Research Express, (9) 2022. 10.1088/2053-1591/ac60e1 Hou, Z. F.; Wang, Y. N.; Wan, C.; Song, L. J.; Wang, R.; Guo, X. C.; Yang, D. Y.; Zhang, Y. P.; Qin, X.; Zhou, Z. Y.; Zhang, X. H.; Yin, F.; Li, Z. G. Sulfonium Triggered Alkyne-Azide Click Cycloaddition Organic Letters, (24): 1448-1453 2022. 10.1021/acs.orglett.2c00021 Houiene, Z.; Gharbi, R.; Manachou, M.; Belkhiri, L. A theoretical investigation of the regio- and stereoselectivities of the 3+2 cycloaddition reaction between ethyl vinyl ether and substituted alpha-alkoxynitrones Theoretical Chemistry Accounts, (141) 2022. 10.1007/s00214-022-02874-w Hruzd, M.; le Poul, N.; Cordier, M.; Kahlal, S.; Saillard, J. Y.; Achelle, S.; Gauthier, S.; Robin-le Guen, F. Luminescent cyclometalated alkynylplatinum(ii) complexes with 1,3-di(pyrimidin-2-yl)benzene ligands: synthesis, electrochemistry, photophysics and computational studies Dalton Transactions, (51): 5546-5560 2022. 10.1039/d1dt04237h Hu, R.; Xie, W. H.; Wang, H. Y.; Guo, X. A.; Sun, H. M.; Li, C. B.; Zhang, X. P.; Cao, R. Visible light-driven carbon-carbon reductive coupling of aromatic ketones activated by Ni-doped CdS quantum dots: An insight into the mechanism Applied Catalysis B-Environmental, (304) 2022. 10.1016/j.apcatb.2021.120946 Huang, C. M.; Liu, Z.; Liu, B. P.; Terano, M. R.; Jin, Y. L. Computational Insights into the Multisite Nature of the Phillips CrOx/SiO2 Catalyst for Ethylene Polymerization: The Perspective of Chromasiloxane Ring Size and F Modification Acs Catalysis, (12): 3589-3603 2022. 10.1021/acscatal.1c04998 Huang, C. C.; Pang, Y. B.; Yuan, X. A.; Jiang, Y. Y.; Wang, X. Y.; Liu, P.; Bi, S. W.; Xie, J. Noncovalent Interaction- and Steric Effect-Controlled Regiodivergent Selectivity in Dimeric ManganeseCatalyzed Hydroarylation of Internal Alkynes: A Computational Study Journal of Organic Chemistry, (87): 4215-4225 2022. 10.1021/acs.joc.1c03058 Hussnain, M.; Shehzad, R. A.; Muhammad, S.; Iqbal, J.; Al-Sehemi, A. G.; Alarfaji, S. S.; Ayub, K.; Yaseen, M. Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05032-y Ibarra-Rodriguez, M.; Sanchez, M. Adsorption of metformin on graphitic carbon nitride functionalized with metals of group 1-3 (Li, Na, K, Be, Mg, Ca, B, Al, and Ga), DFT calculations Computational and Theoretical Chemistry, (1207) 2022. 10.1016/j.comptc.2021.113532 Ignatyev, I. S.; Lezov, D. V.; Kondratenko, Y. A.; Kochina, T. A. Interaction of simple amino acids (glycine, alpha-alanine, beta-alanine and L-valine) with germatranol hydrate Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132245 Ikeda, T.; Nakanishi, W. Thermal and redox properties of Donor-Acceptor foldamers consisting of tetrathiafulvalene and viologen Materials Today Chemistry, (24) 2022. 10.1016/j.mtchem.2022.100863 Injongkol, Y.; Khemthong, P.; Yodsin, N.; Wongnongwa, Y.; Sosa, N.; Youngjan, S.; Butburee, T.; Rungtaweevoranit, B.; Kiatphuengporn, S.; Wittayakun, J.; Roessner, F.; Jungsuttiwong, S. Combined in situ XAS and DFT studies on the role of Pt in zeolite-supported metal catalysts for selective nhexane isomerization Fuel, (314) 2022. 10.1016/j.fuel.2021.123099 Isamura, B. K.; Lobb, K. A. New Insights into the (A)Synchronicity of Diels-Alder Reactions: A Theoretical Study Based on the Reaction Force Analysis and Atomic Resolution of Energy Derivatives Molecules, (27) 2022. 10.3390/molecules27051546 Ishigaki, Y.; Shimomura, K.; Asai, K.; Shimajiri, T.; Akutagawa, T.; Fukushima, T.; Suzuki, T. Chalcogen Bond versus Halogen Bond: Changing Contributions in Determining the Crystal Packing of Dihalobenzochalcogenadiazoles Bulletin of the Chemical Society of Japan, (95): 522-531 2022. 10.1246/bcsj.20220008 Ishigaki, Y.; Asai, K.; de Rouville, H. P. J.; Shimajiri, T.; Hu, J.; Heitz, V.; Suzuki, T. Solid-State Assembly by Chelating Chalcogen Bonding in Quinodimethane Tetraesters Fused with a Chalcogenadiazole Chempluschem, (87) 2022. 10.1002/cplu.202200075 Islam, M. S.; Haukka, M.; Soliman, S. M.; Al-Majid, A. M.; Rahman, A.; Bari, A.; Barakat, A. Regio- and stereoselective synthesis of spiro-heterocycles bearing the pyrazole scaffold via 3+2 cycloaddition reaction Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131711 Ivanova, B.; Spiteller, M. Crystallographic and theoretical study of the atypical distorted octahedral geometry of the metal chromophore of zinc(II) bis((1R,2R)-1,2-diaminocyclohexane) dinitrate Journal of Molecular Structure, (1248) 2022. 10.1016/j.molstruc.2021.131488 Jafari, G.; Raissi, H.; Hashemzadeh, H. Molecular insight into the interaction of fluorometholone and cholesterol molecules with 8-cyclodextrin and sulfobutylether-8-cyclodextrin Computational and Theoretical Chemistry, (1208) 2022. 10.1016/j.comptc.2021.113554 Jafari, G.; Raissi, H.; Shahabi, M. Assessment of sulfobutylether-beta-cyclodextrin as a promising Fluorometholone molecule container: DFT, Docking, Molecular dynamics and MM-PBSA free energy calculations Molecular Simulation, (48): 168-175 2022. 10.1080/08927022.2021.1996575 Jagadeesha, K.; Ramu, Y. L.; Ramegowda, M. DFT / TDDFT insights into excitedstate intra-molecular hydrogen atom transfer mechanism in Liqcoumarin: an EFP1 study Turkish Journal of Chemistry, (46): 253-268 2022. 10.3906/kim-2108-64 Janeoo, S.; Reenu; Saroa, A.; Kumar, R.; Kaur, H. Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132285 Jankowski, W.; Dlugosz, R.; Pruski, B.; Koroniak, H.; Hoffmann, M. On the stabilization of organic peroxides by plasticizers: Quantum chemical study on interactions of 2,2dihydroperoxybutane with dimethyl Phthalate Journal of Molecular Structure, (1261) 2022. 10.1016/j.molstruc.2022.132864 Jawaria, R.; Khalid, M.; Khan, J.; Khan, M. U.; Braga, A. A. C.; Zahoor, S.; Alam, M. M.; Imran, M. A facile synthesis and structural elucidation for furfural based chromophores: Prediction of linear and nonlinear optical properties Journal of Molecular Structure, (1249) 2022. 10.1016/j.molstruc.2021.131543 Jayakumar, K.; Seena, E. B.; Kurup, M. R. P.; Kayac, S.; Serdaroglu, G.; Suresh, E.; Marzouki, R. Spectral, thermal and DFT studies of novel nickel(II) complexes of 2-benzoylpyridine-N-4-methyl-3thiosemicarbazone: Crystal structure of a square planar azido-nickel(II) complex Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132257 Jeelani, A.; Muthu, S.; Ramesh, P. Experimental spectroscopic, molecular structure, electronic solvation, biological prediction and topological analysis of 2, 4, 6-tri (propan-2-yl) benzenesulfonyl chloride: An antidepressant agent Journal of Molecular Liquids, (358) 2022. 10.1016/j.molliq.2022.119166 Jena, S.; Dutta, J.; Tulsiyan, K. D.; Sahu, A. K.; Choudhury, S. S.; Biswal, H. S. Noncovalent interactions in proteins and nucleic acids: beyond hydrogen bonding and pi-stacking Chemical Society Reviews, (51): 4261-4286 2022. 10.1039/d2cs00133k Jeyanthi, G.; Karthick, T.; Beaula, T. J.; Narayana, B.; Sambandam, C. G. Exploration of structural insights, spectroscopic assignments of 4-amino-6-methyl-3-thioxo-3, 4-dihydro-1,2,4triazin-5(2H) one Journal of Molecular Structure, (1249) 2022. 10.1016/j.molstruc.2021.131559 Jezierska, A.; Panek, J. J.; Blaziak, K.; Raczynski, K.; Koll, A. Exploring Intra- and Intermolecular Interactions in Selected N-Oxides-The Role of Hydrogen Bonds Molecules, (27) 2022. 10.3390/molecules27030792 Ji, Y. M.; Shi, Q. J.; Ma, X. H.; Gao, L.; Wang, J. X.; Li, Y. X.; Gao, Y. P.; Li, G. Y.; Zhang, R. Y.; An, T. C. Elucidating the critical oligomeric steps in secondary organic aerosol and brown carbon formation Atmospheric Chemistry and Physics, (22): 7259-7271 2022. 10.5194/acp-22-7259-2022 Jia, R.; Yang, X. R.; Li, H.; Jin, B.; Xu, K. Z. Interaction between cis-2 bis(benzofuro) 60 fullerene derivative and gas molecules of energetic materials (NO, NO2, N-2, CO, CO2 and HCN): A DFT-D study Computational and Theoretical Chemistry, (1212) 2022. 10.1016/j.comptc.2022.113690 Jia, Z. X.; Li, L. F.; Zhang, X. W.; Yang, K.; Li, H. D.; Xie, Y. M.; Schaefer, H. F. Acceleration Effect of Bases on Mn Pincer Complex-Catalyzed CO2 Hydroboration Inorganic Chemistry, (61): 3970-3980 2022. 10.1021/acs.inorgchem.1c03614 Jin, B.; Li, H. R.; Wei, Z. H.; Yan, M.; Yuan, C. X.; Wu, Y. B.; Li, S. D. A. Prediction of heptagonal bipyramidal nonacoordination in highly viable OB-M (c) B7O7-BO (-) (M = Fe, Ru, Os) complexes Communications Chemistry, (5) 2022. 10.1038/s42004-021-00620-0 John, N. L.; Abraham, S.; George, J.; Karuppasamy, P.; Senthilpandian, M.; Ramasamy, P.; Vinitha, G. Synthesis, structure, NBO, Hirshfeld surface, NMR, HOMO-LUMO, UV, photoluminescence, z scan, vibrational and thermal analysis of piperazinedi-ium tetrakis (mu 2-chloro)-diaqua-dichloro-di-cadmium single crystal Journal of Molecular Structure, (1258) 2022. 10.1016/j.molstruc.2022.132685 Jose, L. M.; De, S. S. T. Electronic structure and bonding in N-hetero cyclic carbene stabilized naked group 16 atoms - In-plane hyperconjugation and bond polarity Computational and Theoretical Chemistry, (1210) 2022. 10.1016/j.comptc.2022.113661 Jovanovic, M.; Michl, J. Alkanes versus Oligosilanes: Conformational Effects on sigma-Electron Delocalization Journal of the American Chemical Society, (144): 463-477 2022. 10.1021/jacs.1c10616 Ju, Z. Y.; Yu, Y. H.; Feng, S. K.; Lei, T. Y.; Zheng, M. J.; Ding, L. Y.; Yu, M. T. Theoretical Mechanism on the Cellulose Regeneration from a Cellulose/EmimOAc Mixture in Anti-Solvents Materials, (15) 2022. 10.3390/ma15031158 Juncal, L. C.; Ferrer, E. G.; Williams, P. A. M.; Boese, R.; Pozzi, C. G.; Della Vedova, C. O.; Romano, R. M. Synthesis, X-ray Structures, and spectroscopic characterization of cis and trans-bis(Opropyldithiocarbonato)bis(pyridine)nickel(II), cis and trans- Ni (CH3CH2CH2OC(S)S)(2)(C5H5N)(2) Chemical Physics Letters, (794) 2022. 10.1016/j.cplett.2022.139487 Jurgenson, C. T. Using 3D Printing to Make Models for Visualization of Protein Structure br Journal of Chemical Education, (99): 2005-2011 2022. 10.1021/acs.jchemed.2c00140 Kaczmarek-Kedziera, A.; Osmialowski, B.; Zuchowski, P. S.; Kedzier, D. Supramolecular Approach to Tuning the Photophysical Properties of Quadrupolar Squaraines Frontiers in Chemistry, (9) 2022. 10.3389/fchem.2021.800541 Kafle, A.; Armentrout, P. B. Experimental and computational investigation of the bond energy of thorium dicarbonyl cation and theoretical elucidation of its isomerization mechanism to the thermodynamically most stable isomer, thorium oxide ketenylidene cation, OTh+CCO Physical Chemistry Chemical Physics, (24): 842-853 2022. 10.1039/d1cp04263g Kaliammal, R.; Parvathy, G.; Maheshwaran, G.; Devi, V. K.; Kumar, M. K.; Sankaranarayanan, K.; Sudhahar, S. Experimental and theoretical studies on new 2-amino-6-methylpyridinium 2,4-dihydroxybenzoate monohydrate organic single crystal for second order nonlinear optical applications Journal of Molecular Structure, (1254) 2022. 10.1016/j.molstruc.2022.132330 Kanagathara, N.; Senthilkumar, K.; Sabari, V.; Ragavendran, V.; Elangovan, S. Structural and Vibrational Investigation of Benzil-(1,2-Diphenylethane-1,2-Dione): Experimental and Theoretical Studies Journal of Chemistry, (2022) 2022. 10.1155/2022/5968496 Kar, S.; Kar, K.; Bairagi, S.; Bhattacharyya, M.; Chowdhury, M. G.; Ghosh, S. Chalcogen stabilized borate complexes of tantalum Inorganica Chimica Acta, (530) 2022. 10.1016/j.ica.2021.120685 Kar, S.; Kar, K.; Ghosh, S. Vertex-Fused Clusters Featuring a Flattened Butterfly Organometallics, (41): 1125-1129 2022. 10.1021/acs.organomet.2c00088 Karandikar, S. S.; Bhattacharjee, A.; Metze, B. E.; Javaly, N.; Valente, E. J.; McCormick, T. M.; Stuart, D. R. Orbital analysis of bonding in diarylhalonium salts and relevance to periodic trends in structure and reactivity Chemical Science, (13): 6532-6540 2022. 10.1039/d2sc02332f Kargar, H.; Fallah-Mehrjardi, M.; Behjatmanesh-Ardakani, R.; Munawar, K. S.; Ashfaq, M.; Tahir, M. N. Diverse coordination of isoniazid hydrazone Schiff base ligand towards iron(III): Synthesis, characterization, SC-XRD, HSA, QTAIM, MEP, NCI, NBO and DFT study Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131691 Kargar, H.; Ashfaq, M.; Fallah-Mehrjardi, M.; Behjatmanesh-Ardakani, R.; Munawar, K. S.; Tahir, M. N. Theoretical studies, Hirshfeld surface analysis, and crystal structure determination of a newly synthesized benzothiazole copper(II) complex Journal of Molecular Structure, (1261) 2022. 10.1016/j.molstruc.2022.132905 Karimi, P.; Sanchooli, M. Tuning the resonance-assisted hydrogen bond (RAHB) of malonaldehyde using p-conjugated substituents and presentation of its energy decomposition Journal of Molecular Graphics & Modelling, (112) 2022. 10.1016/j.jmgm.2022.108142 Karimi, M.; Gabbai, F. P. Photoreductive Elimination of PhCl Across the Dinuclear Core of a GePt (VI) Complex Organometallics, (41): 642-648 2022. 10.1021/acs.organomet.2c00004 Karnamkkott, H. S.; Gorantla, S.; Devi, K.; Tiwari, G.; Mondal, K. C. Bonding and stability of dinitrogen-bonded donor base-stabilized Si(0)/Ge(0) species (cAAC(Me)-Si/Ge)(2)(N-2) : EDA-NOCV analysis Rsc Advances, (12): 4081-4093 2022. 10.1039/d1ra07714g Karpagakalyaani, G.; Magdaline, J. D.; Chithambarathanu, T. Comparative spectral (FT-IR, FT-Raman, UV) investigations, HOMO-LUMO, NBO and in-silico docking analysis of Nikethamide, niazid and 2-Mercaptonicotinic acid Journal of Molecular Structure, (1252) 2022. 10.1016/j.molstruc.2021.132032 Karrouchi, K.; Fettach, S.; Tamer, O.; Avci, D.; Basoglu, A.; Atalay, Y.; Ayaz, Z.; Radi, S.; Ghabbour, H. A.; Mabkhot, Y. N.; Faouzi, M. E.; Ansar, M. Synthesis, crystal structure, spectroscopic characterization, alpha-glucosidase inhibition and computational studies of (E)-5-methyl- N '-(pyridin-2-ylmethylene)-1H-pyrazole-3-carbohydrazide Journal of Molecular Structure, (1248) 2022. 10.1016/j.molstruc.2021.131506 Karrouchi, K.; Mortada, S.; Issaoui, N.; El-guourrami, O.; Arshad, S.; Bouatia, M.; Sagaama, A.; Benzeid, H.; El Karbane, M.; Faouzi, M. E.; Brandan, S. A. Synthesis, crystal structure, spectroscopic, antidiabetic, antioxidant and computational investigations of Ethyl 5-hydroxy-1-isonicotinoyl-3-methyl-4,5-dihydro-1H-pyrazole-5-carboxylate Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.131977 Kartal, Z.; Sahin, O. Synthesis of two Hofmann type and Hofmann-type-like compounds in crystal form from 4-aminopyridine and their characterizations by various methods Journal of Molecular Structure, (1252) 2022. 10.1016/j.molstruc.2021.132088 Karthick, R.; Velraj, G.; Pachamuthu, M. P.; Karthikeyan, S. Synthesis, spectroscopic, DFT, and molecular docking studies on 1,4-dihydropyridine derivative compounds: a combined experimental and theoretical study Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-021-04939-2 Kartika, R.; Alsultany, F. H.; Jalil, A. T.; Mahmoud, M. Z.; Fenjan, M. N.; Rajabzadeh, H. Ca12O12 nanocluster as highly sensitive material for the detection of hazardous mustard gas: Densityfunctional theory Inorganic Chemistry Communications, (137) 2022. 10.1016/j.inoche.2021.109174 Kaviani, S.; Izadyar, M. ZIF-8 metal-organic framework conjugated to pristine and doped B12N12 nanoclusters as a new hybrid nanomaterial for detection of amphetamine Inorganic Chemistry Communications, (135) 2022. 10.1016/j.inoche.2021.109119 Kaviani, S.; Izadyar, M. First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery Materials Chemistry and Physics, (276) 2022. 10.1016/j.matchemphys.2021.125375 Kavitha, E.; Ramarajan, D.; Rakic, A.; Dimic, D.; Sudha, S.; Nirmala, P. N. Structural, spectroscopic, quantum chemical, and molecular docking investigation of (E)-N '-(2,5dimethoxybenzylidene)picolinohydrazide Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132259 Kawabata, H.; Tachikawa, H. Effect of curvature on the mono-methylation of carbon belt surfaces using density functional theory Japanese Journal of Applied Physics, (61) 2022. 10.35848/1347-4065/ac6643 Kawamura, Y.; Ohta, Y. Annihilation dynamics of a dislocation pair in graphene: Density-functional tight-binding molecular dynamics simulations and first principles study Computational Materials Science, (205) 2022. 10.1016/j.commatsci.2022.111224 Kayanuma, M.; Kato, T.; Morishita, T. Reaction mechanisms of the initial steps for the oxidation of (0001) C and (0001) Si faces of SiC with OH radicals Surface Science, (719) 2022. 10.1016/j.susc.2022.122031 Kerflani, A.; Larbi, K. S.; Rabahi, A.; Bouchoucha, A.; Zaater, S.; Terrachet-Bouaziz, S. Novel palladium (II) complexes with iminocoumarin ligands: Synthesis, characterisation, electrochemical behaviour, DFT calculations and biological activities, ADMET study and molecular docking Inorganica Chimica Acta, (529) 2022. 10.1016/j.ica.2021.120659 Kerraj, S.; Salah, M.; Chtita, S.; El Idrissi, M.; Belaaouad, S.; Mohammed, M.; Acharjee, N.; Komiha, N. Theoretical study of photovoltaic performances of Ru, Rh and Ir half sandwich complexes containing N,N chelating ligands in Dye-Sensitized Solar Cells (DSSCs). DFT and TD-DFT investigation Computational and Theoretical Chemistry, (1209) 2022. 10.1016/j.comptc.2022.113630 Khalid, I.; Khera, R. A.; Ali, S.; Shahid, M. Design, synthesis, and comparative study of optoelectronic properties of arylated triazine-based sulfanilamide derivatives through Suzuki-Miyaura cross-coupling reactions Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05027-9 Khalid, M.; Khan, M. U.; Azhar, N.; Arshad, M. N.; Asiri, A. M.; Braga, A. A. C.; Akhtar, M. N. Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties Optical and Quantum Electronics, (54) 2022. 10.1007/s11082-022-03782-w Khalid, M.; Arshad, M. N.; Murtaza, S.; Shafiq, I.; Haroon, M.; Asiri, A. M.; de AlcantaraMorais, S. F.; Braga, A. A. C. Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach Rsc Advances, (12): 13412-13427 2022. 10.1039/d2ra01127a Khalili, B.; Moradpour, M. Fluorination effects on the physicochemical properties of the nanostructured tunable ionic liquids: 5FPhMeTAZ (+) or 5H-PhMeTAZ (+) which one is the better choice? Journal of Fluorine Chemistry, (257) 2022. 10.1016/j.jfluchem.2022.109970 Khalili, B.; Mamaghani, M.; Bazdid-Vahdati, N. Structural design and physicochemical specifications exploring of the new di-cationic ionic liquids (D-ILs) composed of para-xylyl linked N-Methylimidazolium cation and various anions: a full M06-2X computational study Theoretical Chemistry Accounts, (141) 2022. 10.1007/s00214-021-02862-6 Khan, M. U.; Khalid, M.; Khera, R. A.; Akhtar, M. N.; Abbas, A.; Rehman, M. F. U.; Braga, A. A. C.; Alam, M. M.; Imran, M.; Wang, Y.; Lu, C. R. Influence of acceptor tethering on the performance of nonlinear optical properties for pyrene-based materials with A-pi-D-pi-D architecture Arabian Journal of Chemistry, (15) 2022. 10.1016/j.arabjc.2021.1036731878-5352 Khan, E.; Shukla, A.; Al-Hanafi, M. A. S.; Tandon, P.; Vangala, V. R. Structural insights, spectral and H-bond analyses, of nitrofurantoin-phenazine cocrystal and comparison of its chemical reactivity with other nitrofurantoin cocrystals Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131387 Khanum, G.; Ali, A.; Shabbir, S.; Fatima, A.; Alsaiari, N.; Fatima, Y.; Ahmad, M.; Siddiqui, N.; Javed, S.; Gupta, M. Vibrational Spectroscopy, Quantum Computational and Molecular Docking Studies on 2- (1H-Benzimidazol-1yl)-methyl benzoic Acid Crystals, (12) 2022. 10.3390/cryst12030337 Khanum, G.; Fatima, A.; Siddiqui, N.; Agarwal, D. D.; Butcher, R. J.; Srivastava, S. K.; Javed, S. Synthesis, single crystal, characterization and computational study of 2-amino-N-cyclopropyl-5-ethylthiophene-3-carboxamide Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131890 Kharnaior, K. S.; Lyngdoh, R. H. D. Minima on the (C6H6)(center dot+) radical cation potential energy surface: A DFT exploration Computational and Theoretical Chemistry, (1209) 2022. 10.1016/j.comptc.2022.113588 Kherrouba, A.; Bensegueni, R.; Guergouri, M.; Boulkedid, A. L.; Boutebdja, M.; Bencharif, M. Synthesis, crystal structures, optical properties, DFT and TD-DFT studies of Ni (II) complexes with imine-based ligands Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131351 Khnifira, M.; El Hamidi, S.; Sadiq, M.; Simsek, S.; Kaya, S.; Barka, N.; Abdennouri, M. Adsorption mechanisms investigation of methylene blue on the (001) zeolite 4A surface in aqueous medium by computational approach and molecular dynamics Applied Surface Science, (572) 2022. 10.1016/j.apsusc.2021.151381 Khoram, M. M.; Mohamadighader, N.; Nematollahi, D.; Khazalpour, S.; Masoumi, H.; Alizadeh, H. Convergent paired electrochemical synthesis of symmetric dispiro and spiropyrimidine derivatives based on reduction of para-nitrophenol Journal of Electroanalytical Chemistry, (904) 2022. 10.1016/j.jelechem.2021.115946 Kim, Y.; Jabed, M. A.; Price, D. M.; Kilin, D.; Kim, S. Toward rational design of supported vanadia catalysts of lignin conversion to phenol Chemical Engineering Journal, (446) 2022. 10.1016/j.cej.2022.136965 Kimura, Y.; Lugo-Fuentes, L. I.; Saito, S.; Jimenez-Halla, J. O. C.; Barroso-Flores, J.; Yamamoto, Y.; Nakamoto, M.; Shang, R. A boron, nitrogen-containing heterocyclic carbene (BNC) as a redox active ligand: synthesis and characterization of a lithium BNC-aurate complex Dalton Transactions, (51): 7899-7906 2022. 10.1039/d2dt01083f Kinzhalov, M. A.; Ivanov, D. M.; Melekhova, A. A.; Bokach, N. A.; Gomila, R. M.; Frontera, A.; Kukushkin, V. Y. Chameleonic metal-bound isocyanides: a pi-donating Cu-I-center imparts nucleophilicity to the isocyanide carbon toward halogen bonding Inorganic Chemistry Frontiers, (9): 1655-1665 2022. 10.1039/d2qi00034b Klyukin, I. N.; Kolbunova, A. V.; Novikov, A. S.; Nelyubin, A. V.; Selivanov, N. A.; Bykov, A. Y.; Klyukina, A. A.; Zhdanov, A. P.; Zhizhin, K. Y.; Kuznetsov, N. T. Protonation of Borylated Carboxonium Derivative 2,6-B10H8O2CCH3 (-): Theoretical and Experimental Investigation International Journal of Molecular Sciences, (23) 2022. 10.3390/ijms23084190 Klyukin, I. N.; Vlasova, Y. S.; Novikov, A. S.; Zhdanov, A. P.; Hagemann, H. R.; Zhizhin, K. Y.; Kuznetsov, N. T. B-F bonding and reactivity analysis of mono- and perfluoro-substituted derivatives of closo-borate anions (6,10,12): A computational study Polyhedron, (211) 2022. 10.1016/j.poly.2021.115559 Kochikov, I.; Stepanova, A.; Kuramshina, G. Scaled in Cartesian Coordinates Ab Initio Molecular Force Fields of DNA Bases: Application to Canonical Pairs Molecules, (27) 2022. 10.3390/molecules27020427 Kodama, Y.; Takeo, S.; Fujimoto, J.; Sato, K.; Mase, N.; Narumi, T. Synthesis and Structural Characterization of beta-Turn Mimics Containing (Z)-Chloroalkene Dipeptide Isosteres Journal of Organic Chemistry, (87): 2167-2177 2022. 10.1021/acs.joc.1c03115 Kolesnikova, I. N.; Chegodaev, N. A.; Sharanov, P. Y. F.; Shishkov, I. Equilibrium molecular structure and intramolecular interactions of picolinic acid hydrazide Chemical Physics Letters, (793) 2022. 10.1016/j.cplett.2022.139447 Kolesnikova, I. N.; Rykov, A. N.; Shishkov, I. F. Conformation and equilibrium molecular structure of isoniazid in the gas phase Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131740 Kolesnikova, I. N.; Chegodaev, N. A.; Rykov, A. N.; Shishkov, I. F. Equilibrium molecular structure of nicotinic acid hydrazide: joint study by means of gas electron diffraction and quantum chemistry Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132281 Komasa, A.; Babijczuk, K.; Dega-Szafran, Z.; Goldyn, M.; Bartoszak-Adamska, E.; Szafran, M.; Cofta, G. Interactions of pyridoxine (Vitamin B-6) with squaric acid and water. Experimental and theoretical studies Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.131773 Koohyar, F.; Lobb, K. Physical properties of N-Cbz-protected amino acids in methanol as predicted through molecular dynamics calculations at different temperatures and constant pressure Journal of Molecular Liquids, (355) 2022. 10.1016/j.molliq.2022.118935 Kotena, Z. M.; Fattahi, A. Computational insight into networking H-bonds in open and cyclic forms of galactose Journal of Molecular Structure, (1255) 2022. 10.1016/j.molstruc.2022.132432 Koyambo-Konzapa, S. J.; Premkumar, R.; Duvalier, R.; Yvon, M. K. G.; Nsangou, M.; Benial, A. M. F. Electronic, spectroscopic, molecular docking and molecular dynamics studies of neutral and zwitterionic forms of 3, 4-dihydroxy-L-phenylalanine: A novel lung cancer drug Journal of Molecular Structure, (1260) 2022. 10.1016/j.molstruc.2022.132844 Krik, S.; Valt, M.; Gaiardo, A.; Fabbri, B.; Spagnoli, E.; Caporali, M.; Malagu, C.; Bellutti, P.; Guidi, V. Elucidating the Ambient Stability and Gas Sensing Mechanism of Nickel-Decorated Phosphorene for NO2 Detection: A First-Principles Study Acs Omega, (7): 9808-9817 2022. 10.1021/acsomega.2c00078 Kumar, N. V. S.; Rao, L. S. Theoretical insights into interaction energy, IR intensity and Raman activity enhancements of H2O adsorbed on Mg containing Zn3O3 nanoclusters: A computational study Computational and Theoretical Chemistry, (1212) 2022. 10.1016/j.comptc.2022.113708 Kumar, A.; Ojha, S. K.; Vyas, N.; Ojha, A. K. Light and stable LinB14(n=1-5) clusters for high capacity hydrogen storage at room temperature: A DFT study International Journal of Hydrogen Energy, (47): 7861-7869 2022. 10.1016/j.ijhydene.2021.12.091 Kumar, K.; Tiwari, P.; Moharana, S.; Kant, R.; Bhattacharya, S. Indium(III) and organotin(IV) 2-(methoxycarbonyl)benzenethiolates: Synthesis, structure and properties Journal of Molecular Structure, (1260) 2022. 10.1016/j.molstruc.2022.132801 Kumar, M.; Singh, M.; Jaiswar, G.; Lalji, R. S. K.; Singh, B. K.; Sharma, A.; Khanum, G.; Fatima, A.; Kumar, A.; Jaipal; Siddiqui, N.; Javed, S. Quantum chemical, spectroscopic, hirshfeld surface and molecular docking studies on 2-aminobenzothiazole Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132254 Kumar, R.; Karthick, T.; Srivastava, A.; Gangopadhyay, D.; Parol, V.; Tandon, P.; Gupta, A.; Kumar, A.; Bhat, K. S. Spectroscopic and quantum chemical study on a non-linear optical material 4- (1E)-3-(5-chlorothiophen-2-yl)3-oxoprop-1-en-1-yl phenyl4-methylbenz ene-1-sulfonate Journal of Molecular Structure, (1248) 2022. 10.1016/j.molstruc.2021.131540 Kundu, K.; White, J. R. K.; Moehring, S. A.; Yu, J. M.; Ziller, J. W.; Furche, F.; Evans, W. J.; Hill, S. A 9.2-GHz clock transition in a Lu(II) molecular spin qubit arising from a 3,467-MHz hyperfine interaction Nature Chemistry, (14): 392-+ 2022. 10.1038/s41557-022-00894-4 Kushvaha, S. K.; Gorantla, S.; Mondal, K. C. Stabilization of Interstellar CSi2 Species by Donor Base Ligands: L-CSi2-L; L = cAAC(Me), NHCMe, and PMe3 Journal of Physical Chemistry A, (126): 845-858 2022. 10.1021/acs.jpca.1c09746 Laconsay, C. J.; Rho, T. C.; Tantillo, D. J. The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo 3.3.1 nonanes Journal of Organic Chemistry, (87): 3378-3388 2022. 10.1021/acs.joc.1c02992 Lahmidi, S.; Sert, Y.; Sen, F.; El Hafi, M.; Ettahiri, W.; Gokce, H.; Essassi, E.; Mague, J. T.; Ucun, F. Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterizations and quantum computational assessments of 1-hydroxy-3-methyl-11H-pyrido 2,1-b quinazolin-11-one Journal of Molecular Structure, (1249) 2022. 10.1016/j.molstruc.2021.131592 Lai, Y. H.; Chang, W. C.; Chen, K. T.; Wu, D. H.; Li, H. J.; Shen, L. C.; Kuo, T. S.; Liu, H. J. Isolable Tin(II) Hydrides Featuring Sterically Undemanding Pincer-Type Ligands and Their Dehydrogenative SnSn Bond Forming Reactions to Distannynes Promoted by Lewis Acidic Tri-sec-butylborane br Inorganic Chemistry, (61): 6026-6036 2022. 10.1021/acs.inorgchem.1c04019 Lakbaibi, Z.; Jaafar, A.; El Aatiaoui, A.; Tabyaoui, M. Effect of the explicit solvation of 2-propanol on the Darzens reaction mechanism: A computational study Computational and Theoretical Chemistry, (1209) 2022. 10.1016/j.comptc.2022.113628 Lakbaibi, Z.; Damej, M.; Molhi, A.; Benmessaoud, M.; Tighadouini, S.; Jaafar, A.; Benabbouha, T.; Ansari, A.; Driouich, A.; Tabyaoui, M. Evaluation of inhibitive corrosion potential of symmetrical hydrazine derivatives containing nitrophenyl moiety in 1M HCl for C38 steel: experimental and theoretical studies Heliyon, (8) 2022. 10.1016/j.heliyon.2022.e09087 Laurella, L. C.; Hidalgo, J. R.; Catalan, C. A. N.; Sulsen, V. P.; Brandan, S. A. Structure and absolute configuration of parodiolide, a new dimeric sesquiterpene lactone isolated from Mikania parodii Cabrera possessing an uncommon spiro connexion Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132270 Lee, T. H.; Elliott, S. R. Hypervalency in amorphous chalcogenides Nature Communications, (13) 2022. 10.1038/s41467-022-29054-5 Lewer, J. M.; Stickelman, Z. R.; Huang, J. H.; Peloquin, J. F.; Kostal, J. Structure-to-process design framework for developing safer pesticides Science Advances, (8) 2022. 10.1126/sciadv.abn2058 Leyva-Parra, L.; Inostroza, D.; Yanez, O.; Cruz, J. C.; Garza, J.; Garcia, V.; Tiznado, W. Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters Atoms, (10) 2022. 10.3390/atoms10010027 Li, H. Y.; Heravi, M. R. P.; Ebadi, A. G.; Ahmadi, S.; Sarkar, A. Study the Nature of the Interaction Between 5-Fluorouracil Anti-cancer Drug and Zinc Oxide Nanocage Brazilian Journal of Physics, (52) 2022. 10.1007/s13538-022-01062-2 Li, W. D.; Jiang, Y. Q.; Li, Y. L.; Xia, J. B. Photoredox Ni-Catalyzed Selective Coupling of Organic Halides and Oxalates to Esters via Alkoxycarbonyl Radical Intermediates Ccs Chemistry, (4): 1326-1336 2022. 10.31635/ccschem.021.202100920 Li, B.; Geoghegan, B. L.; Weinert, H. M.; Wolper, C.; Cutsail, G. E.; Schulz, S. Synthesis and redox activity of carbene-coordinated group 13 metal radicals Chemical Communications, (58): 4372-4375 2022. 10.1039/d2cc00216g Li, Y. F.; Zhao, P.; Xu, Z.; Chen, G. Effect of linkage mode on the spin-polarized transport of a TPV radical-based molecular device Chemical Physics Letters, (794) 2022. 10.1016/j.cplett.2022.139515 Li, S. Y.; Liu, M. Y.; Liu, Q. Y.; Pan, F.; Zhang, L.; Ma, K. L. Zeolite encapsulated Cu(II)-salen complexes for the catalytic degradation of dyes in a neutral condition Colloids and Surfaces a-Physicochemical and Engineering Aspects, (648) 2022. 10.1016/j.colsurfa.2022.129153 Li, Y. J.; Hao, Y. J.; Jiang, K.; Zeng, L.; Sun, F. Y. Understanding the geometric structure, electronic and stability properties of anionic germanium-doped magnesium clusters: Gas-phase GeMgn- (n=2-12) DFT study Computational Materials Science, (210) 2022. 10.1016/j.commatsci.2022.111444 Li, G. S.; Hu, Z. F. Bottom-up synthesis of semiconductive carbonaceous nanosheets on hematite photoanode for photoelectrochemical water splitting Nano Research, (15): 627-636 2022. 10.1007/s12274-021-3529-2 Li, T. L.; Lu, W. C. Energy decomposition analysis of cationic carbene analogues with group 13 and 16 elements as a central atom: a comparative study Physical Chemistry Chemical Physics, (24): 8970-8978 2022. 10.1039/d1cp05884c Li, H. F.; Huang, L. Y.; Huang, Z. H.; Zhang, L. S.; Tang, Y. Z.; Wang, X. J.; He, Y.; Liu, Z. M. Improving the chemical stability of blue heteroleptic iridium emitter FIrpic in the lowest triplet state through ancillary ligand modification: a theoretical perspective Physical Chemistry Chemical Physics, (24): 9543-9550 2022. 10.1039/d2cp00185c Li, J. Y.; Wan, H. B.; Zhang, H. Q.; Wang, X. L.; Liu, G.; Wu, G.; He, X. Y.; Deng, Z. X.; Zhao, Y. L. Molecular recognition between bacterial phosphorothioate DNA and sulfur-binding domain (SBD): competition between the water cage and chalcogen-hydrophobic packet Physical Chemistry Chemical Physics, (24): 9176-9187 2022. 10.1039/d2cp00291d Li, P. F.; Zhai, H. J. Structures and chemical bonding of boron-based B12O and B11Au clusters. A counterexample in boronyl chemistry Physical Chemistry Chemical Physics, (24): 10952-10961 2022. 10.1039/d2cp01277d Li, S.; Yue, T.; Sun, W.; Zhang, C. Y.; He, J. Y.; Han, M. J.; Zhang, H. L.; Yu, H.; Li, W. Y. Intense removal of Ni (II) chelated by EDTA from wastewater via Fe3+ replacement-chelating precipitation Process Safety and Environmental Protection, (159): 1082-1091 2022. 10.1016/j.psep.2022.01.080 Li, W.; Zhang, Y. L.; Cheng, X.; Wang, J. Q.; Yang, B.; Guo, H. G. Amino-modified metal-organic frameworks as peroxymonosulfate catalyst for bisphenol AF decontamination: ROS generation, degradation pathways, and toxicity evaluation Separation and Purification Technology, (282) 2022. 10.1016/j.seppur.2021.119967 Liang, H. S.; Rio, J.; Perrin, L.; Payard, P. A. Salt-Enhanced Oxidative Addition of Iodobenzene to Pd: An Interplay Between Cation, Anion, and Pd-Pd Cooperative Effects br Inorganic Chemistry, (61): 7935-7944 2022. 10.1021/acs.inorgchem.2c00565 Liao, Y. H.; Zhou, W. L.; Lyon, J. T.; Peng, F.; Lu, C. The structure of anionic NbH n (-) (n=2-15) clusters and their maximum hydrogen capacity New Journal of Physics, (24) 2022. 10.1088/1367-2630/ac63db Lin, X. H.; Mo, Y. R. Partial Double Metal-Carbon Bonding Model in Transition Metal Methyl Compounds Inorganic Chemistry, (61): 2892-2902 2022. 10.1021/acs.inorgchem.1c03619 Lin, L. F.; Wang, Y.; Xu, L. Charge and Configuration Evolution of Intermetalloid Clusters (Ge-9)(2)M (q)(-)(M/q = Ge/4, In/5, Cd/6, and K/7) Organometallics, (41): 450-455 2022. 10.1021/acs.organomet.1c00697 Liu, Y.; Dai, G. L.; Chen, Y. Y.; Wang, R.; Li, H. M.; Shi, X. L.; Zhang, X. H.; Xu, Y.; Zhao, Y. Effective Design Strategy of Small Bipolar Molecules through Fused Conjugation toward 2.5 V Based Redox Flow Batteries br Acs Energy Letters, (7): 1274-1283 2022. 10.1021/acsenergylett.2c00198 Liu, Y. J.; Biczysko, M.; Moriarty, N. W. A radical approach to radicals Acta Crystallographica Section D-Structural Biology, (78): 43-51 2022. 10.1107/s2059798321010809 Liu, H. Y.; Neale, S. E.; Hill, M. S.; Mahon, M. F.; McMullin, C. L. On the reactivity of Al-group 11 (Cu, Ag, Au) bonds Dalton Transactions, (51): 3913-3924 2022. 10.1039/d2dt00404f Liu, R.; Qin, X. L.; Liu, X.; Wang, Y. H.; Zhong, J. F. Host-guest interactions between oleic acid and beta-cyclodextrin: A combined experimental and theoretical study Food Chemistry, (387) 2022. 10.1016/j.foodchem.2022.132910 Liu, M.; Myllys, N.; Han, Y. N.; Wang, Z. T.; Chen, L.; Liu, W.; Xu, J. Microscopic Insights Into the Formation of Methanesulfonic Acid-Methylamine-Ammonia Particles Under Acid-Rich Conditions Frontiers in Ecology and Evolution, (10) 2022. 10.3389/fevo.2022.875585 Liu, Y.; Wang, C. Z.; Wu, Q. Y.; Lan, J. H.; Chai, Z. F.; Wu, W. S.; Shi, W. Q. Theoretical Probing of Size-Selective Crown Ether Macrocycle Ligands for Transplutonium Element Separation br Inorganic Chemistry, (61): 4404-4413 2022. 10.1021/acs.inorgchem.1c03853 Liu, D.; Xu, S.; Pei, G. R.; Xu, J. Z.; Zhao, X. T.; Kong, C. C.; Yang, Z. M.; Yang, T. Geometries, electronic structures, and bonding properties of endohedral Group-14 Zintl clusters TM@E-10 (TM = Fe, Co, Ni; E = Ge, Sn, Pb) Journal of Computational Chemistry, (43): 828-838 2022. 10.1002/jcc.26838 Liu, Y. Z.; Yu, T.; Lai, W. P.; Ma, Y. D.; Ge, Z. X.; Liang, P. Y.; Yang, F. L.; Long, Y.; Zhou, P. P.; Yang, Z. Y. First principles investigations and Hirshfeld surface analysis of high-energetic and low-sensitive 2,6-diamino3,5-dinitropyrazine-1-oxide (LLM-105) crystal Journal of Physics and Chemistry of Solids, (163) 2022. 10.1016/j.jpcs.2021.110550 Liu, Z. Z.; McKay, A. I.; Zhao, L.; Forsyth, C. M.; Jevtovic, V.; Petkovic, M.; Frenking, G.; Vidovic, D. Carbodiphosphorane-Stabilized Parent Dioxophosphorane: A Valuable Synthetic HO2P Source Journal of the American Chemical Society, (144): 7357-7365 2022. 10.1021/jacs.2c00936 Liu, Z. L.; Lin, Q. Y.; Li, Y.; He, J.; Jiao, J. M.; Liu, L. X.; Yan, Y. H.; Wu, H. S.; Zhang, F. Q.; Jia, J. F.; Xie, H. Photoelectron velocity-map imaging spectroscopy of nickel carbide: examination of the low-lying electronic states New Journal of Chemistry, (46): 10887-10896 2022. 10.1039/d2nj01564a Liu, N.; Wu, Q. Z.; Li, Q. Z.; Scheiner, S. Promotion of TH3 (T = Si and Ge) group transfer within a tetrel bond by a cation-pi interaction Physical Chemistry Chemical Physics, (24): 1113-1119 2022. 10.1039/d1cp05323j Liu, W.; Huang, L. L.; Hu, J.; Xing, X. P. Various bond interactions between NO and anionic gold clusters: a theoretical calculation Physical Chemistry Chemical Physics, (24): 13641-13650 2022. 10.1039/d1cp05213f Lohith, T. N.; Shamanth, S.; Sridhar, M. A.; Mantelingu, K.; Lokanath, N. K. Synthesis, molecular structure, Hirshfeld surface, energy framework and DFT studies of 1,3,4 oxadiazole derivative Journal of Molecular Structure, (1252) 2022. 10.1016/j.molstruc.2021.132203 Louis-Go, T.; Trinh, H. V.; Chen, E.; Rheingold, A. L.; Ehm, C.; Hyvl, J. Stabilizing Effect of Pre-equilibria: A Trifluoromethyl Complex as a CF2 Reservoir in Catalytic Olefin Difluorocarbenation Acs Catalysis, (12): 3719-3730 2022. 10.1021/acscatal.1c05959 Lu, X. H.; Gao, F.; Chen, Y. Y.; Jiang, G. Theoretical insights into the effects of RE doping on the structural, electronic, and optical properties of magnesium clusters Aip Advances, (12) 2022. 10.1063/5.0086470 Lu, N.; Liang, H.; Miao, C. X.; Lan, X. Z.; Qian, P. Theoretical investigation of the mechanism of DMAP-promoted 4+2 -annulation of prop-2-ynylsulfonium with isatoic anhydride Canadian Journal of Chemistry, (100): 263-271 2022. 10.1139/cjc-2021-0174 Lu, C. L.; Maity, B.; Peng, X.; Ito, N.; Abe, S.; Sheng, X.; Ueno, T.; Lu, D. N. Design of a gold clustering site in an engineered apo-ferritin cage Communications Chemistry, (5) 2022. 10.1038/s42004-022-00651-1 Luo, R.; Mao, S. N.; Liu, C. J.; Zhou, Z. X.; Huang, Z. Y. SYNTHESIS, X-RAY STRUCTURE ANALYSIS, AND VIBRATIONAL SPECTRAL STUDIES OF 1-(3-((6-BROMOPYRIDO 2,3-d PYRIMIDIN-4-YL) OXY)PHENYL)-3-CYCLOPENTYLUREA Journal of Structural Chemistry, (63): 37-51 2022. 10.1134/s002247662201005x Ma, X. X.; Feng, A. L.; Liu, C. B.; Zhang, D. J. Mechanistic insight into construction of axially chiral biaryls via palladium/chiral norbornene cooperative catalysis: a DFT-based computational study Catalysis Science & Technology, (12): 105-115 2022. 10.1039/d1cy01863a Ma, H. L.; Zhang, M. S.; Zhang, Y. X.; Hu, A. G.; Ding, Y. Computational investigation on potential energy surface evolution: The tautomerization from enediyne to enyne-allene Chemical Physics Letters, (789) 2022. 10.1016/j.cplett.2021.139298 Ma, J.; Kang, D. L.; Wang, X. H.; Zhao, Y. P. Defining kerogen maturity from orbital hybridization by machine learning Fuel, (310) 2022. 10.1016/j.fuel.2021.122250 Ma, J. B.; Zhao, B.; Xiang, H. M.; Dai, F. Z.; Liu, Y.; Zhang, R.; Zhou, Y. C. High-entropy spinel ferrites MFe2O4 (M = Mg, Mn, Fe, Co, Ni, Cu, Zn) with tunable electromagnetic properties and strong microwave absorption Journal of Advanced Ceramics, (11): 754-768 2022. 10.1007/s40145-022-0569-3 MacDonell, R. J.; Patchkovskii, S.; Schuurman, M. S. A Comparison of Partial Atomic Charges for Electronically Excited States Journal of Chemical Theory and Computation, (18): 1061-1071 2022. 10.1021/acs.jctc.1c01101 Mahalakshmi, P.; Balraj, V.; Murugasen, P.; Vinitha, G.; Ragavendran, V. Synthesis, structural-spectral characterization and density functional theoretical studies of pyridine-4carbohydrazide bis(4-hydroxynitroben zene) Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131362 Mahalakshmi, P.; Balraj, V.; Vinitha, G.; Ragavendran, V. Synthesis, structural-spectral characterization and theoretical studies of Pyridinium-4-carbohydrazide 2,4,6trinitrophenolate Journal of Molecular Structure, (1262) 2022. 10.1016/j.molstruc.2022.132779 Mahani, N. M.; Mostaghni, F.; Shafiekhani, H. Density Functional Theory Study of the Reaction Behavior Histidine Modified Polyamidoamine Dendrimer as Nanocarrier for Delivery of Ectoine Drug Physical Chemistry Research, (10): 225-236 2022. 10.22036/pcr.2021.292404.1929 Mahapatra, N.; Chandra, S.; Ramanathan, N.; Sundararajan, K. Experimental proof for sigma and pi-hole driven dual pnicogen bonding in phosphoryl chloride-nitromethane heterodimers: A combined matrix isolation infrared and ab initio computational studies Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.132045 Mahaut, D.; Berionni, G.; Champagne, B. 9-Phosphatriptycene Derivatives: From Their Weak Basicity to Their Application in Frustrated Lewis Pair Chemistry Journal of Physical Chemistry A, (126): 2794-2801 2022. 10.1021/acs.jpca.2c01339 Malar, C. T.; Kumaresan, P.; Nithiyanatntham, S.; Sambathkumar, K. Analysis of NMR Spectral Analysis and Molecular Electronic Potential Maps on L-Arginine Phosphate Crystals for Non-Linear Optical Applications Biointerface Research in Applied Chemistry, (12): 8353-8366 2022. 10.33263/briac126.83538366 Malik, A. N.; Kuznetsov, A.; Ali, A.; Ashfaq, M.; Tahir, M. N.; Siddique, A. Imine-based Zwitterion: Synthesis, single-crystal characterization, and computational investigation Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132237 Manaka, A.; Uvarani, R.; Ragavan, I.; Anbarasan, P. M. Experimental and computational investigation on spectroscopic characterization, molecular modeling and biological evaluation of 3, 3 ', 4 ' 7-tetrahydroxyflavone, 3, 3 ', 4 ' 7-tetrahydroxyflavone-6-methoxymethane against in A549 cells Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131878 Manassir, M.; Pakiari, A. H. Valence non-Lewis density as an approach to describe and measure aromaticity of organic and inorganic molecules Journal of Molecular Graphics & Modelling, (110) 2022. 10.1016/j.jmgm.2021.108062 Mani, S. K.; Prathyusha, V.; Bhandari, R. Experimental and computational investigation of divalent, trivalent, and tetravalent metal ion complexes of polyvinyl alcohol as adsorbents for fluoride remediation Journal of Molecular Structure, (1252) 2022. 10.1016/j.molstruc.2021.132139 Manivel, S.; Gangadharappa, B. S.; Elangovan, N.; Thomas, R.; Abu Ali, O. A.; Saleh, D. I. Schiff base (Z)-4-((furan-2-ylmethylene)amino) benzenesulfonamide: Synthesis, solvent interactions through hydrogen bond, structural and spectral properties, quantum chemical modeling and biological studies Journal of Molecular Liquids, (350) 2022. 10.1016/j.molliq.2022.118531 Maqsood, N.; Asif, A.; Ayub, K.; Iqbal, J.; Elnaggar, A. Y.; Mersal, G. A. M.; Ibrahim, M. M.; El-Bahy, S. M. DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties Rsc Advances, (12): 16029-16045 2022. 10.1039/d2ra02209e Marandi, F.; Moeini, K.; Kusel, S.; Krautscheid, H. Mononuclear and polymeric zinc(II) /beta-diketonate complexes with aromatic N-donor ligands: Structural, spectral, thermal, theoretical and docking studies Polyhedron, (218) 2022. 10.1016/j.poly.2022.115757 Marcovicz, C.; Camargo, G. D.; Scharr, B.; Sens, L.; Levandowski, M. N.; Rozada, T. D.; Castellen, P.; Inaba, J.; De Oliveira, R. N.; Mine, J. C.; Correa, S. D. P.; Allegretti, S. M.; Fiorin, B. C. Schistosomicidal evaluation of synthesized bromo and nitro chalcone derivatives Journal of Molecular Structure, (1258) 2022. 10.1016/j.molstruc.2022.132647 Maria, L.; Bandeira, N. A. G.; Marcalo, J.; Santos, I. C.; Ferreira, A. S. D.; Ascenso, J. R. Experimental and Computational Study of a Tetraazamacrocycle Bis(aryloxide) Uranyl Complex and of the Analogues {E=U=NR}(2+) (E = O and NR) Inorganic Chemistry, (61): 346-356 2022. 10.1021/acs.inorgchem.1c02934 Marquez-Ruiz, D.; Guirado-Lopez, R. A. Effect of Surfactants on the Intensity of Raman Signals of Pyridine Chemisorbed on Gold Clusters and Graphene Oxide Journal of Physical Chemistry C, (126): 326-338 2022. 10.1021/acs.jpcc.1c05958 Martin, A.; Cheshmedzhieva, D.; Palermo, V.; Lieby-Muller, F.; Romanelli, G. P.; Gaudel-Siri, A.; Coquerel, Y.; Constantieux, T.; Rodriguez, J. On the regioselective molecular sieves-promoted oxidative three-component synthesis of fusedbenzimidazoles from beta-ketoesters Comptes Rendus Chimie, (25): 19-29 2022. 10.5802/crchim.137 Martin, V.; Sanz-Novo, M.; Leon, I.; Redondo, P.; Largo, A.; Barrientos, C. Computational study on the affinity of potential drugs to SARS-CoV-2 main protease Journal of Physics-Condensed Matter, (34) 2022. 10.1088/1361-648X/ac6c6c Martins, G. R.; Schwalm, C. S.; de Carvalho, C. T.; Pinto, L. M. D. Co(II), Ni(II), and Zn(II) complexes based on new hybrid imine-pyrazole ligands: structural, spectroscopic, and electronic properties Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05109-8 Martins, J. B.; de Moura, C. E. V.; Goldsztejn, G.; Travnikova, O.; Guillemin, R.; Ismail, I.; Journel, L.; Koulentianos, D.; Barbatti, M.; Lago, A. F.; Ceolin, D.; Rocco, M. L. M.; Puttner, R.; Piancastelli, M. N.; Simon, M.; Marchenko, T. Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy Physical Chemistry Chemical Physics, (24): 8477-8487 2022. 10.1039/d1cp05910f Mary, Y. S.; Mary, Y. S.; Razavi, R. Co-crystals of ethenzamide with 2-nitrobenzoic acid-Conformational analysis, MD simulations and DFT investigations Journal of the Indian Chemical Society, (99) 2022. 10.1016/j.jics.2022.100439 Masumian, E.; Boese, A. D. Intramolecular resonance-assisted hydrogen bonds: Insights from symmetry adapted perturbation theory Chemical Physics, (557) 2022. 10.1016/j.chemphys.2022.111474 Mathew, E.; Salian, V. V.; Narayana, B.; Joe, I. H. Experimental and theoretical approach on third-order optical nonlinearity of a highly efficient anthracenebased chalcone derivative for optical power limiting Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131704 Mazarei, E.; Barker, J. R. CH2 + O-2: reaction mechanism, biradical and zwitterionic character, and formation of CH2OO, the simplest Criegee intermediate Physical Chemistry Chemical Physics, (24): 914-927 2022. 10.1039/d1cp04372b Mazumdar, P.; Choudhury, D. Study of the alkyl-pi interaction between methane and few substituted pyrimidine systems using DFT, AIM and NBO calculations Computational and Theoretical Chemistry, (1208) 2022. 10.1016/j.comptc.2021.113560 Mazzone, G.; Scoditti, S.; Caligiuri, R.; Ricciardi, L.; Sicilia, E.; Lupo, M. G.; Rimoldi, I.; Godbert, N.; La Deda, M.; Ionescu, A.; Ghedini, M.; Aiello, I.; Facchetti, G. Cytotoxicity of Alizarine versus Tetrabromocathecol Cyclometalated Pt(II) Theranostic Agents: A Combined Experimental and Computational Investigation Inorganic Chemistry, (61): 7188-7200 2022. 10.1021/acs.inorgchem.2c00842 Mbani, A. L. O.; Yufanyi, D. M.; Tabong, C. D.; Hubert, N. J.; Yuoh, A. C. B.; Paboudam, A. G.; Ondoh, A. M. Synthesis, crystal structure, DFT studies and Hirshfeld surface analysis of Manganese(II) and Cadmium(II) coordination polymers of 2-aminopyridine and dicyanamide Journal of Molecular Structure, (1261) 2022. 10.1016/j.molstruc.2022.132956 McDowell, S. A. C.; Arthurs, V. C. A computational study of binary gas-phase complexes of propargylimine, a recently detected molecule in the interstellar medium, with the molecules HF and H2O Chemical Physics Letters, (790) 2022. 10.1016/j.cplett.2021.139296 Meng, X.; Wang, J. L.; Xu, L. J. Degradation of the mixed nuclear-grade cationic and anionic exchange resins using Fe2+/H+ homogeneous Fenton oxidation Environmental Research, (212) 2022. 10.1016/j.envres.2022.113400 Mentado-Morales, J.; Ximello-Hernandez, A.; Salinas-Luna, J.; Freitas, V. L. S.; da Silva, M. A Promising Thermodynamic Study of Hole Transport Materials to Develop Solar Cells: 1,3-Bis(Ncarbazolyl)benzene and 1,4-Bis(diphenylamino)benzene Molecules, (27) 2022. 10.3390/molecules27020381 Merriles, D. M.; Tomchak, K. H.; Nielson, C.; Morse, M. D. Early Transition Metals Strengthen the B-2 Bond in MB(2 )Complexes br Journal of the American Chemical Society, (144): 7557-7561 2022. 10.10210/jacs.1c13709 Mian, S. A.; Khan, S. U.; Hussain, A.; Rauf, A.; Ahmed, E.; Jang, J. Molecular Modelling of Optical Biosensor Phosphorene-Thioguanine for Optimal Drug Delivery in Leukemia Treatment Cancers, (14) 2022. 10.3390/cancers14030545 Michael, D. S.; Krishnasami, S. S.; Solomon, R. V. A two-step MM and QM/MM approach to model AIEE of aryloxy benzothiadiazole derivatives for optoelectronic applications Physical Chemistry Chemical Physics, (24): 4051-4064 2022. 10.1039/d1cp05225j Mikhailov, O. V.; Chachkov, D. V. Copper macrocyclic complex with trans-di benzo -porphyrazine and two oxo ligands: DFT quantum-chemical design Journal of Porphyrins and Phthalocyanines, (26): 180-185 2022. 10.1142/s1088424621501297 Mikhailov, O. V.; Chachkov, D. V. New heteroligand complex of cobalt with phthalocyanine, oxo and fluoro ligands: DFT consideration Journal of Porphyrins and Phthalocyanines, (26): 316-324 2022. 10.1142/s1088424622600171 Milov, A. A.; Minyaev, R. M.; Minkin, V. I. A DFT insight into the structure and electronic characteristics of group 14 bis-atranes and their analoges Journal of Organometallic Chemistry, (960) 2022. 10.1016/j.jorganchem.2021.122235 Mirmarghabi, P.; Bahrami, H. Theoretical investigation of five-coordinated manganese(III) oxophlorin with different axial ligands at various spin states using different DFT methods Journal of Porphyrins and Phthalocyanines, (26): 203-221 2022. 10.1142/s1088424622500043 Misao, Y.; Nagata, T.; Nakano, M.; Ohshimo, K.; Misaizu, F. Structural assignments of yttrium oxide cluster cations studied by ion mobility mass spectrometry Physical Chemistry Chemical Physics, (24): 11096-11103 2022. 10.1039/d1cp05929g Missioui, M.; Lgaz, H.; Guerrab, W.; Lee, H. S.; Warad, I.; Mague, J. T.; Ali, I. H.; Essassi, E.; Ramli, Y. Synthesis of novel hybrid quinoxaline containing triazole and acetamide moieties by azide-alkyne click chemistry: Experimental and theoretical characterization Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132132 Mohammadi, M. D.; Abdullah, H. Y. Weak intermolecular interactions of cysteine on BNNT, BNAlNT and BC2NNT: a DFT investigation Bulletin of Materials Science, (45) 2022. 10.1007/s12034-021-02611-2 Mohammadi, M. D.; Abdullah, H. Y.; Kalamse, V.; Chaudhari, A. Interaction of Fluorouracil drug with boron nitride nanotube, Al doped boron nitride nanotube and BC2N nanotube Computational and Theoretical Chemistry, (1212) 2022. 10.1016/j.comptc.2022.113699 Mollaamin, F.; Kandemirli, F.; Mohammadian, N. T.; Monajjemi, M. Molecular Modeling of Biofuel Cells of BN Nanotube-FAD Structure Russian Journal of Physical Chemistry A, (96): S105-S112 2022. 10.1134/s0036024422140163 Monisha, S. S.; Bai, S. J. S.; Sindhusha, S.; Robert, H. M. Crystal structure, spectroscopic characterization, molecular docking, in vitro antibacterial potential and theoretical investigations on creatininium hydrogen maleate (CRHM) single crystal Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131913 Moradi, G.; Zinadini, S.; Rahimi, M.; Shiri, F. Efficient Zn2+, Pb2+, and Ni2+ removal using antifouling mixed matrix nanofiltration membrane with curcumin modified mesoporous Santa Barbara Amorphous-15 (Cur-SBA-15) filler Journal of Environmental Chemical Engineering, (10) 2022. 10.1016/j.jece.2022.107302 Morales-Bayuelo, A.; Sanchez-Marquez, J. Exploring the maximum Fukui function sites with the frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition reactions of nitrilium betaines Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05077-z Moraru, I. T.; Teleanu, F.; Silaghi-Dumitrescu, L.; Nemes, G. Offsets between hyperconjugations, p -> d donations and Pauli repulsions impact the bonding of E-O-E systems. Case study on elements of Group 14 Physical Chemistry Chemical Physics, (24): 13217-13228 2022. 10.1039/d2cp00869f Moreau, L. M.; Lapsheva, E.; Amaro-Estrada, J. I.; Gau, M. R.; Carroll, P. J.; Manor, B. C.; Qiao, Y. S.; Yang, Q. M.; Lukens, W. W.; Sokaras, D.; Schelter, E. J.; Maron, L.; Booth, C. H. Electronic structure studies reveal 4f/5d mixing and its effect on bonding characteristics in Ce-imido and -oxo complexes Chemical Science, (13): 1759-1773 2022. 10.1039/d1sc06623d Mrdan, G.; Tot, A.; Vranes, M.; Raseta, M.; Knezevic, P.; Verbic, T.; Matijevic, B. Synthesis and Characterization of Novel 2-Pyridine Mono(thio)carbohydrazones as Promising Antioxidant and Antimicrobial Agents. Experimental and Theoretical Approach Bulletin of the Chemical Society of Japan, (95): 185-194 2022. 10.1246/bcsj.20210326 Mu, M. L.; Gao, H. W. DFT Study on the Substituent Effect of Anticancer Picoline-Diazido-Pt(IV) Compounds Frontiers in Oncology, (11) 2022. 10.3389/fonc.2021.749178 Mu, K. J.; Zhu, Z. D.; Abula, A.; Peng, C.; Zhu, W. L.; Xu, Z. J. Halogen Bonds Exist between Noncovalent Ligands and Natural Nucleic Acids br Journal of Medicinal Chemistry, (65): 4424-4435 2022. 10.1021/acs.jmedchem.1c01854 Mugeshini, S.; Santhakumari, R.; Rajeshwari, N.; Amudha, G.; Chandrika, D.; Sagadevan, S. Synthesis, growth, experimental, and theoretical characterization of 6-amino-1H-pyrimidine-2,4-dione dimethylacetamide single crystal Chinese Journal of Physics, (76): 14-23 2022. 10.1016/j.cjph.2021.10.037 Mugeshini, S.; Santhakumari, R.; Rajeswari, N.; Amudha, G.; Chandrika, D.; Sagadevan, S. Growth, computational studies, and docking analysis on alpha-pyrrolidinopentiophenone hydrochloride monohydrate single crystal Journal of Molecular Structure, (1249) 2022. 10.1016/j.molstruc.2021.131600 Muglu, H.; Akin, M.; Cavus, M. S.; Yakan, H.; Saki, N.; Guzel, E. Exploring of antioxidant and antibacterial properties of novel 1,3,4-thiadiazole derivatives: Facile synthesis, structural elucidation and DFT approach to antioxidant characteristics Computational Biology and Chemistry, (96) 2022. 10.1016/j.compbiolchem.2021.107618 Muhammad, S.; urRehman, S.; Sarwar, F.; Bibi, S.; Nadeem, R.; Mushtaq, M. W.; Al-Sehemi, A. G.; Alarfaji, S. S.; Hussain, S. Insighting the functionally modified C-60 fullerenes as an efficient nonlinear optical materials: A quantum chemical study Materials Science in Semiconductor Processing, (141) 2022. 10.1016/j.mssp.2021.106421 Muthukumar, R.; Karnan, M.; Elangovan, N.; Karunanidhi, M.; Sankarapandian, V.; Venkateswaran, K. Synthesis, experimental antimicrobial activity, theoretical vibrational analysis, quantum chemical modeling and molecular docking studies of (E)-4-(benzylideneamino)benzenesulfonamide Journal of Molecular Structure, (1263) 2022. 10.1016/j.molstruc.2022.133187 Naeem, J.; Bano, R.; Ayub, K.; Mahmood, T.; Tabassum, S.; Arooj, A.; Gilani, M. A. Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles study Journal of Science-Advanced Materials and Devices, (7) 2022. 10.1016/j.jsamd.2022.100457 Naganawa, Y.; Nakajima, Y.; Sakaki, S.; Kameo, H. Theoretical Study on Si-Cl Bond Activation in Pd-Catalyzed Cross-Coupling of Chlorosilanes with Organoaluminum European Journal of Organic Chemistry, (2022) 2022. 10.1002/ejoc.202101477 Nagata, T.; Wu, J. W. J.; Nakano, M.; Ohshimo, K.; Misaizu, F. Geometrical Structures of Gas-Phase Cerium Oxide Cluster Cations after Reaction with Nitric Oxide Studied by Ion Mobility Mass Spectrometry Journal of Physical Chemistry A, (126): 1204-1210 2022. 10.1021/acs.jpca.1c10835 Nakajima, T.; Maeda, M.; Matsui, A.; Nishigaki, M.; Kotani, M.; Tanase, T. Unsymmetric Dinuclear Rh-2(I) and (RhRhIII)-Rh-I Complexes Supported by Tetraphosphine Ligands and Their Reactivity of Oxidative Protonation and Reductive Dechlorination Inorganic Chemistry, (61): 1102-1117 2022. 10.1021/acs.inorgchem.1c03278 Nakatani, K.; Sato, H.; Fukuda, R. A catalyzed E/Z isomerization mechanism of stilbene using para-benzoquinone as a triplet sensitizer Physical Chemistry Chemical Physics, (24): 1712-1721 2022. 10.1039/d1cp04672a Nakayama, T.; Honda, R.; Kuwata, K.; Usui, S.; Uno, B. Electrochemical and Mechanistic Study of Reactivities of alpha-, beta-, gamma-, and delta-Tocopherol toward Electrogenerated Superoxide in N,N-Dimethylformamide through Proton-Coupled Electron Transfer Antioxidants, (11) 2022. 10.3390/antiox11010009 Neeman, E. M.; Osseiran, N.; Huet, T. R. The conformational landscape of myrtenol: The structure of the hydroxymethyl group and its robustness upon hydration Journal of Chemical Physics, (156) 2022. 10.1063/5.0084562 Nguyen, P. T. T.; Bui, H. N.; Nguyen, H. T.; Pham, T. H.; Nguyen, T. H.; Bui, H. M. Elimination of Amoxicillin from Hospital Wastewater Using the Cold Plasma Technique Polish Journal of Environmental Studies, (31): 1237-1246 2022. 10.15244/pjoes/141327 Nguyen, H. T.; Bui, T. Q.; Nhat, P. V.; Lan, D. T. P.; Nhung, N. T. A. A DFT study of the molecular and electronic structures of cis-dioxidomolybdenum (VI) complex of 8hydroxyquinoline and 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one with water Theoretical Chemistry Accounts, (141) 2022. 10.1007/s00214-022-02868-8 Ni, Z. H.; Li, F. S.; Wang, H.; Xiao, Q.; Wu, Y. H.; Ding, B. P. Quantitative calculation method to compare the reactive sites of different methyl esters Fuel, (307) 2022. 10.1016/j.fuel.2021.121228 Ning, A.; Liu, L.; Ji, L.; Zhang, X. H. Molecular-level nucleation mechanism of iodic acid and methanesulfonic acid Atmospheric Chemistry and Physics, (22): 6103-6114 2022. 10.5194/acp-22-6103-2022 Niranjani, S.; Nirmala, C. B.; Rajkumar, P.; Serdaroglu, G.; Jayaprakash, N.; Venkatachalam, K. Synthesis, characterization, biological and DFT studies of charge-transfer complexes of antihyperlipidemic drug atorvastatin calcium with Iodine, Chloranil, and DDQ Journal of Molecular Liquids, (346) 2022. 10.1016/j.molliq.2021.117862 Nouioua, H.; Abbaz, T.; Harkati, B.; Gouasmia, A. K.; Villemin, D. Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with beta-Cyclodextrin Physical Chemistry Research, (10): 69-87 2022. 10.22036/pcr.2021.288704.1920 Novena, L. M.; Athimoolam, S.; Anitha, R.; Bahadur, S. A. Synthesis, crystal structure, hirshfeld surface analysis, spectral and quantum chemical studies of pharmaceutical cocrystals of a bronchodilator drug (Theophylline) Journal of Molecular Structure, (1249) 2022. 10.1016/j.molstruc.2021.131585 Occhipinti, G.; Nascimento, D. L.; Foscato, M.; Fogg, D. E.; Jensen, V. R. The Janus face of high trans-effect carbenes in olefin metathesis: gateway to both productivity and decomposition Chemical Science, (13): 5107-5117 2022. 10.1039/d2sc00855f Omoregie, H. O.; Yusuf, T. L.; Oladipo, S. D.; Olofinsan, K. A.; Kassim, M. B.; Yousuf, S. Antidiabetes, antimicrobial and antioxidant studies of mixed beta-diketone and diimine copper(II) complexes Polyhedron, (217) 2022. 10.1016/j.poly.2022.115738 Oral, I.; Tamm, S.; Herrmann, C.; Abetz, V. Lithium selectivity of crown ethers: The effect of heteroatoms and cavity size Separation and Purification Technology, (294) 2022. 10.1016/j.seppur.2022.121142 Orozco-Ic, M.; Charistos, N. D.; Munoz-Castro, A.; Islas, R.; Sundholm, D.; Merino, G. Core-electron contributions to the molecular magnetic response Physical Chemistry Chemical Physics, (24): 12158-12166 2022. 10.1039/d1cp05713h Osman, H. H. H.; Manjon, F. J. Metavalent bonding in chalcogenides: DFT-chemical pressure approach Physical Chemistry Chemical Physics, (24): 9936-9942 2022. 10.1039/d2cp00954d Ouaket, A.; Chraka, A.; Raissouni, I.; El Amrani, M. A.; Berrada, M.; Knouzi, N. Synthesis, spectroscopic (C-13/H-1-NMR, FT-IR) investigations, quantum chemical modelling (FMO, MEP, NBO analysis), and antioxidant activity of the bis-benzimidazole molecule Journal of Molecular Structure, (1259) 2022. 10.1016/j.molstruc.2022.132729 Oubella, A.; Bimoussa, A.; Oussidi, A. N.; Fawzi, M.; Auhmani, A.; Morjani, H.; Riahi, A.; Esseffar, M.; Parish, C.; Itto, M. Y. A. New 1,2,3-Triazoles from (R)-Carvone: Synthesis, DFT Mechanistic Study and In Vitro Cytotoxic Evaluation Molecules, (27) 2022. 10.3390/molecules27030769 Oyamada, Y.; Inaba, K.; Sasamori, T.; Nakamura, S. Enantioselective reaction of N-cyano imines: decarboxylative Mannich-type reaction with malonic acid half thioesters Chemical Communications, (58): 2172-2175 2022. 10.1039/d1cc07191b Pal, R.; Jelsch, C.; Momma, K.; Grabowsky, S. pi-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials, (78): 231-246 2022. 10.1107/s2052520622001457 Pal, D.; Chakraborty, A.; Chakraborty, S. Investigation of CHCl3-CH3OH complex using matrix-isolation IR spectroscopy and quantum chemical calculation: Evidence of hydrogen- and halogen-bonding interaction Chemical Physics, (555) 2022. 10.1016/j.chemphys.2022.111451 Pal, A.; Goswami, B.; Thakur, A. Cyclic vs. acyclic alkyne towards Hg2+ ion detection: combined experimental and theoretical studies New Journal of Chemistry, (46): 2989-3005 2022. 10.1039/d1nj05707c Pallavi, L.; Tonannavar, J.; Tonannavar, J. Molecular dynamics simulation, DFT calculations and vibrational spectroscopic study of N-H center dot center dot center dot O bound dimer models for DL-beta-phenylalanine and 3-amino-3-(4-chlorophenyl)propionic acid Journal of Molecular Liquids, (352) 2022. 10.1016/j.molliq.2022.118746 Pandey, A. K.; Shukla, D. V.; Mishra, V. N.; Singh, V.; Yadav, O. P.; Dwivedi, A. Molecular docking, experimental FT-IR spectra, UV-Vis spectra, vibrational analysis, electronic properties, Fukui function analysis of a potential bioactive agent - Proflavine Journal of the Indian Chemical Society, (99) 2022. 10.1016/j.jics.2022.100396 Pangh, A.; Esrafili, M. D.; Nejad, M. R. A DFT investigation of CO and NO adsorption on Cu5Sc and Cu6Sc+ metallic clusters Computational and Theoretical Chemistry, (1210) 2022. 10.1016/j.comptc.2022.113657 Pantcheva, I. N.; Stambolyiska, R. D.; Petkov, N. N.; Tadjer, A. V.; Simova, S. D.; Stoyanova, R. K.; Kukeva, R. R.; Dorkov, P. D. Mononuclear copper(II) complexes of the macrolide antibiotics tylosin and tilmicosin Transition Metal Chemistry, (47): 67-76 2022. 10.1007/s11243-022-00491-x Papp, T.; Kollar, L.; Kegl, T. Electronic structure of platinum(II)-phosphine-tin(II)trihalide complexes Journal of Molecular Structure, (1260) 2022. 10.1016/j.molstruc.2022.132743 Parimala, K.; Manimegalai, S. Investigations of absorption and magnetic resonance spectroscopies, molecular docking studies and quantum chemical calculations of 3-Hydroxy-4-methoxybenzaldehyde Indian Journal of Pure & Applied Physics, (60): 49-58 2022. Parkin, G. Impact of the coordination of multiple Lewis acid functions on the electronic structure and v(n) configuration of a metal center Dalton Transactions, (51): 411-427 2022. 10.1039/d1dt02921e Parvarinezhad, S.; Salehi, M.; Kubicki, M.; Malekshah, R. E. Synthesis, characterization, spectral studies and evaluation of noncovalent interactions in co-crystal of muoxobridged polymeric copper(II) complex derived from pyrazolone by theoretical studies Journal of Molecular Structure, (1260) 2022. 10.1016/j.molstruc.2022.132780 Parvathy, G.; Kaliammal, R.; Devi, V. K.; Bharathi, A. N.; Vinitha, G.; Sankaranarayanan, K.; Sudhahar, S. Experimental and theoretical evaluation of a novel organic proton transfer crystal p-Toluidinium 5-chloro-2hydroxybenzoate for third order nonlinear optical applications Chinese Journal of Physics, (75): 76-89 2022. 10.1016/j.cjph.2021.12.013 Patel, A. K.; Patel, N.; Patel, R. N.; Jadeja, R. N. New copper(II) mu-alkoxo-mu-carboxylato double-bridged complexes as models for the active site of catechol oxidase: synthesis, spectral characterization and DFT calculations Heliyon, (8) 2022. 10.1016/j.heliyon.2022.e09373 Patel, S. K.; Patel, R. N.; Patel, A. K.; Patel, N.; Coloma, I.; Cortijo, M.; Herrero, S.; Choquesillo-Lazarte, D. Synthesis, single crystal structures, DFT and in vitro anti oxidant superoxide dismutase studies of copper(II) complexes derived from the di-(2-picolyl) amine and co-ligands: Promising antioxidants Polyhedron, (212) 2022. 10.1016/j.poly.2021.115609 Paul, N.; Banerjee, T. Study on the Extraction of Acetamiprid and Imidacloprid from anAqueous Environment Using Menthol-Based Hydrophobic EutecticSolvents: Quantum Chemical and Molecular Dynamics Insights Acs Sustainable Chemistry & Engineering, (10): 4227-4246 2022. 10.1021/acssuschemeng.2c00023 Paul, A.; Thomas, R. Evidences for sulfur centered hydrogen bond with sulfur atoms as a donor in aromatic thiols and aliphatic thiols in aqueous solution Journal of Molecular Liquids, (348) 2022. 10.1016/j.molliq.2021.118078 Paularokiadoss, F.; Jeyakumar, T. C.; Thomas, R.; Sekar, A.; Bhakiaraj, D. Group 13 monohalides AX (A = B, Al, Ga and In; X = Halogens) as alternative ligands for carbonyl in organometallics: Electronic structure and bonding analysis Computational and Theoretical Chemistry, (1209) 2022. 10.1016/j.comptc.2021.113587 Pavlov, D. I.; Samsonenko, D. G.; Bonfili, L.; Cuccioloni, M.; Benassi, E.; Pettinari, R.; Potapov, A. S.; Matveevskaya, V. V. Arene-ruthenium(II) complexes with tetracyclic oxime derivatives: synthesis, structure and antiproliferative activity against human breast cancer cells Inorganica Chimica Acta, (535) 2022. 10.1016/j.ica.2022.120879 Pavlov, D. I.; Sukhikh, T. S.; Ryadun, A. A.; Matveevskaya, V. V.; Kovalenko, K. A.; Benassi, E.; Fedin, V. P.; Potapov, A. S. A luminescent 2,1,3-benzoxadiazole-decorated zirconium-organic framework as an exceptionally sensitive turn-on sensor for ammonia and aliphatic amines in water Journal of Materials Chemistry C, (10): 5567-5575 2022. 10.1039/d1tc05488k Pei, W.; Wang, P. J.; Zhou, S.; Zhao, J. J. Inverse Design of Nanoclusters for Light-Controlled CO2-HCOOHInterconversion br Journal of Physical Chemistry Letters, (13): 2523-2532 2022. 10.1021/acs.jpclett.2c00472 Perera, S. M.; Hettiarachchi, S. R.; Hewage, J. W. Molecular Adsorption of H-2 on Small Neutral Silver-Copper Bimetallic Nanoparticles: A Search for Novel Hydrogen Storage Materials Acs Omega, (7): 2316-2330 2022. 10.1021/acsomega.1c06146 Periyasamy, K.; Sakthivel, P.; Venkatesh, G.; Anbarasan, P. M.; Vennila, P.; Mary, Y. S.; Kaya, S.; Erkan, S. Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05026-w Petrenko, V. E.; Bogdan, T. V.; Odintsova, E. G.; Antipova, M. L.; Bogdan, V. I. beta-O-4 ' Dimerization of Coniferyl Alcohol: Ab Initio Study Russian Journal of Physical Chemistry A, (96): 680-683 2022. 10.1134/s0036024422030190 Pfeifer, L.; Crespi, S.; van der Meulen, P.; Kemmink, J.; Scheek, R. M.; Hilbers, M. F.; Buma, W. J.; Feringa, B. L. Controlling forward and backward rotary molecular motion on demand Nature Communications, (13) 2022. 10.1038/s41467-022-29820-5 Pham, H. T.; Dang, C. T. P.; Duong, L. V.; Tuyn, P. T.; Nguyen, M. T. Growth pattern of doubly metal doped silicon clusters M(2)Sin with M-2 = Mo-2, Nb-2, Ta-2, W-2, NbMo, TaW and n=11-18. Formation of fused cages M2Si18 Chemical Physics Letters, (787) 2022. 10.1016/j.cplett.2021.139229 Philip, B. M.; John, J. S.; Shyni, V.; Kuruvilla, T. K.; Paulose, T. A. P.; Sajan, D. Vibrational spectra and molecular docking studies of bergapten isolated from Melicopedenhamii leaves as anti-breast cancer agents Journal of Molecular Structure, (1258) 2022. 10.1016/j.molstruc.2022.132656 Pietro, W. J.; Lever, A. B. P. Ligand Electrochemical Parameter Approach to Molecular Design. sigma-Donation, pi-Back Donation, and Other Metrics in Ruthenium(II) Dinitrogen Complexes Inorganic Chemistry, (61): 1869-1880 2022. 10.1021/acs.inorgchem.1c02707 Pizzi, A.; Calabrese, M.; Daolio, A.; Ursini, M.; Frontera, A.; Resnati, G. Expanding the toolbox of the coinage bond: adducts involving new gold(iii) derivatives and bioactive molecules Crystengcomm, (24): 3846-3851 2022. 10.1039/d2ce00446a Planells, A. R.; Ferao, A. E. Accurate Ring Strain Energies of Unsaturated Three-Membered Heterocycles with One Group 13-16 Element br Inorganic Chemistry, (61): 6459-6468 2022. 10.1021/acs.inorgchem.2c00067 Ponte, F.; Mazzone, G.; Russo, N.; Sicilia, E. Activation by Glutathione in Hypoxic Environment of an Azo-based Rhodamine Activatable Photosensitizer. A Computational Elucidation Chemistry-a European Journal, (28) 2022. 10.1002/chem.202104083 Pontoh, R.; Rarisavitri, V. E.; Yang, C. C.; Putra, M. F.; Anugrah, D. S. B. Density Functional Theory Study of Intermolecular Interactions between Amylum and Cellulose Indonesian Journal of Chemistry, (22): 253-262 2022. 10.22146/ijc.69241 Pooja, K.; Fatima, A.; Sharma, A.; Garima, K.; Savita, S.; Kumar, M.; Verma, I.; Siddiqui, N.; Javed, S. Experimental, theoretical, hirschfeld surface, electronic excitation and molecular docking studies on fomepizole(4-Methyl-1H-pyrazole) Journal of Molecular Structure, (1256) 2022. 10.1016/j.molstruc.2022.132549 Poojith, N.; Kigga, M.; Rose, J. J.; Potla, K. M.; Vankayalapati, S.; Chinnam, S.; Adimoole, S. P.; Pillai, R. R. Structural, spectroscopic, and in silico studies of 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol: A potential antidepressant agent Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131859 Pooventhiran, T.; Thomas, R. Hydrogen bonds between valsartan and solvents (water and methanol): Evidences for solvation dynamics using local energy decomposition and abinitio molecular dynamics analysis Journal of Molecular Liquids, (354) 2022. 10.1016/j.molliq.2022.118856 Postolovic, K.; Ljujic, B.; Kovacevic, M. M.; Dordevic, S.; Nikolic, S.; Zivanovic, S.; Stanic, Z. Optimization, characterization, and evaluation of carrageenan/alginate/ poloxamer/curcumin hydrogel film as a functional wound dressing material Materials Today Communications, (31) 2022. 10.1016/j.mtcomm.2022.103528 Pozo-Martinez, J.; Salgado, F.; Liempi, A.; Kemmerling, U.; Mera-Adasme, R.; Olea-Azar, C.; Moncada-Basualto, M.; Borges, F.; Uriarte, E.; Matos, M. J. Synthesis and study of the trypanocidal activity of catechol-containing 3-arylcoumarins, inclusion in betacyclodextrin complexes and combination with benznidazole Arabian Journal of Chemistry, (15) 2022. 10.1016/j.arabjc.2021.103641 Prajapati, P.; Pandey, J.; Tandon, P.; Sinha, K.; Shimpi, M. R. Molecular Structural, Hydrogen Bonding Interactions, and Chemical Reactivity Studies of Ezetimibe-L-Proline Cocrystal Using Spectroscopic and Quantum Chemical Approach Frontiers in Chemistry, (10) 2022. 10.3389/fchem.2022.848014 Prasad, H. S. N.; Ananda, A. P.; Lohith, T. N.; Prabhuprasad, P.; Jayanth, H. S.; Krishnamurthy, N. B.; Sridhar, M. A.; Mallesha, L.; Mallu, P. Design, synthesis, molecular docking and DFT computational insight on the structure of Piperazine sulfynol derivatives as a new antibacterial contender against superbugs MRSAY Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131333 Priola, E.; Giordana, A.; Gomila, R. M.; Zangrando, E.; Andreo, L.; Rabezzana, R.; Operti, L.; Diana, E.; Mahmoudi, G.; Frontera, A. Metallophilic interactions in sitver(I) dicyanoaurate cornplexes Dalton Transactions, (51): 5818-5827 2022. 10.1039/d2dt00615d Priya, M. K.; Jonathan, D. R.; Muthu, S.; Shirmila, D. A.; Hemalatha, J.; Usha, G. Structural examination, theoretical calculations, and pharmaceutical scanning of a new tetralone based chalcone derivative Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132296 Pugliese, E. R.; Benner, F.; Castellanos, E.; Delano, F.; Demir, S. Heteroleptic Rare-Earth Tris(metallocenes) Containing a Dibenzocyclooctatetraene Dianion Inorganic Chemistry, (61): 2444-2454 2022. 10.1021/acs.inorgchem.1c03230 Qureshi, S.; Asif, M.; Sajid, H.; Gilani, M. A.; Ayub, K.; Mahmood, T. First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via h-g-C3N4 quantum dot Surfaces and Interfaces, (30) 2022. 10.1016/j.surfin.2022.101913 Radael, G. N.; Martinelli, V.; Pontes, R. M. The ethanol-metal interaction in bimetallic clusters of Pt and Rh Theoretical Chemistry Accounts, (141) 2022. 10.1007/s00214-022-02877-7 Rafique, J.; Afzal, Q. Q.; Perveen, M.; Iqbal, J.; Akhter, M. S.; Nazir, S.; Al-Buriahi, M. S.; Alomairy, S.; Alrowaili, Z. A. Drug delivery of carvedilol (cardiovascular drug) using phosphorene as a drug carrier: a DFT study Journal of Taibah University for Science, (16): 31-46 2022. 10.1080/16583655.2021.2021789 Rahaman, M. S.; Tulaphol, S. C.; Hossain, M. A. M.; Mulvehill, M.; Spurgeon, J.; Maihom, T.; Sathitsuksanoh, N. Mechanism of transfer hydrogenation of carbonyl compounds by zirconium and hafnium-containing metalorganic frameworks Molecular Catalysis, (522) 2022. 10.1016/j.mcat.2022.112247 Rahdar, A.; Hajinezhad, M. R.; Barani, M.; Sargazi, S.; Zaboli, M.; Ghazy, E.; Baino, F.; Cucchiarini, M.; Bilal, M.; Pandey, S. Pluronic F127/Doxorubicin microemulsions: Preparation, characterization, and toxicity evaluations Journal of Molecular Liquids, (345) 2022. 10.1016/j.molliq.2021.117028 Rahman, N. U.; Khan, A. A.; Ullah, R.; Ahmad, R.; Ahmad, I. Selective sensing of NH3 and CH2O molecules by novel 2D porous hexagonal boron oxide (B3O3) monolayer: A DFT approach Surfaces and Interfaces, (29) 2022. 10.1016/j.surfin.2022.101767 Rajamanickam, R.; Mannangatty, R.; Sampathkumar, J.; Senthamaraikannan, K.; Diravidamani, B. Synthesis, crystal structure, DFT and molecular docking studies of N-acetyl-2,4- diaryl-3-azabicyclo 3.3.1 nonan-9-yl -9-spiro-4'-acetyl-2' - (acetylamino)-4',9-dihydro- 1',3',4' -thiadiazoles: A potential SARS-nCoV-2 Mpro (COVID-19) inhibitor Journal of Molecular Structure, (1259) 2022. 10.1016/j.molstruc.2022.132747 Rajamanickam, R.; Sivakolunthu, S.; Sampathkumar, J. Synthesis, crystal structure, Hirshfeld surface, DFT and docking studies of 4- (5-hydroxy-3-methyl-1-phenyl-1Hpyrazol-4-yl)(phenyl)methyl -5-methyl -2-phenyl-1,2-dihydro-3H-pyrazol-3-one Journal of Molecular Structure, (1252) 2022. 10.1016/j.molstruc.2021.132170 Rajmohan, G.; Shanmugam, R.; Elangovan, A.; Sankaranarayanan, R. K.; Ravindran, G.; Dineshkumar, P.; Arivazhagan, G. Synthesize, characterization and topological properties of new hydrazone derivatives Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.132028 Ramana, P. V.; Sundius, T.; Muthu, S.; Mouli, K. C.; Krishna, Y. R.; Prasad, K. V.; Devi, R. N.; Irfan, A.; Santhamma, C. Spectroscopic, quantum mechanical, electronic excitation properties (Ethanol solvent), DFT investigations and molecular docking analysis of an anti-cancer drug Bendamustine Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132211 Ramanathan, N.; Bootharajan, M.; Kumar, G.; Sundararajan, K.; Murthy, A. S. R.; Chandra, S.; Jayaraman, V. Interaction of krypton and xenon with sodium and activated charcoal: Identification and modeling using gas chromatography and density functional theory Journal of Nuclear Materials, (558) 2022. 10.1016/j.jnucmat.2021.153326 Ramesh, G.; Venkateshwarlu, C.; Rajashekar, K.; Vinod, G.; Naresh, B.; Harikishan, G.; Naik, J. L. Structure Conformation, Vibrational Properties, NLO Activity, HOMO-LUMO and Thermodynamic Parameters of Dinicotinic Acid Using Experimental and Theoretical Approach Biointerface Research in Applied Chemistry, (12): 2752-2761 2022. 10.33263/briac123.27522761 Ramuthai, M.; Jeyavijayan, S.; Premkumar, R.; Priya, M. U.; Jayram, N. D. Structure, Spectroscopic Investigation, Molecular Docking and In vitro Cytotoxicity Studies on 4,7dihydroxycoumarin: A Breast Cancer Drug Journal of Computational Biophysics and Chemistry, (21): 219-236 2022. 10.1142/s2737416522500119 Rani, J. S.; Felscia, U. R.; Eastman, S. W. N.; Yamini, D. Theoretical Investigations on Structural, Optical and Vibrational Properties of Pyridine 3-Carboxylic Acid Adsorbed on a Silver Cluster Journal of Electronic Materials, (51): 3970-3979 2022. 10.1007/s11664-022-09638-z Rani, M.; Jayanthi, S.; Kabilan, S.; Ramachandran, R. Synthesis, Spectral, Crystal structure, Hirshfeld surface, Computational analysis, and Antimicrobial studies of Ethyl-(E)-4-(2-(2arylidenehydrazinyl)-2-oxoethyl)piperazine-1-carboxylat es Journal of Molecular Structure, (1252) 2022. 10.1016/j.molstruc.2021.132082 Rao, M. L. N.; Nand, S. Pd-Catalyzed cross-coupling synthesis of 4-aryl-3-formylcoumarins Organic & Biomolecular Chemistry, (20): 1053-1057 2022. 10.1039/d1ob02016a Rasool, F.; Hussain, A.; Ayub, K.; Tariq, M.; Mahmood, K.; Yousuf, S.; Yar, M.; Khalid, M.; Samreen, H. S.; Lateef, M.; Malik, A. Experimental and Theoretical investigations on (E)-3-(4-ethoxyphenyl)-1-(2-(trifluoromethyl)phenyl)prop-2-en1-one and (E)-3-(naphthalen-2-yl)-1-(2-(trifluoromethyl) phenyl)prop-2-en-1-one: DNA binding, Urease inhibition and Promising NLO response Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132194 Raut, S. D.; Ubaidullah, M.; Shaikh, S. F.; Abdulhameed, M. M.; Pandit, B.; Tyagi, A.; Kumar, D. Synthesis, crystal structure, quantum calculation and Hirshfeld surface analysis of 4-bromoanilinium oxalate hemihydrate single crystal Journal of Molecular Structure, (1252) 2022. 10.1016/j.molstruc.2021.132087 Ray, M.; Mandal, S. C.; Chakrabarti, J. Quantum chemical studies on chelation in nano-bio conjugate between ZnO nanoparticles and cellular energy carrier molecules Materials Chemistry and Physics, (279) 2022. 10.1016/j.matchemphys.2022.125744 Rayene, K.; Imane, D.; Abdelaziz, B.; Leila, N.; Fatiha, M.; Abdelkrim, G.; Bouzid, G.; Ismahan, L.; Brahim, H.; Rabah, O. Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and (HNMR)-H-1 of thymoquinone/hydroxypropyl-beta-cyclodextrin inclusion complex from QM calculations Journal of Molecular Structure, (1249) 2022. 10.1016/j.molstruc.2021.131565 Redjem, N.; Lakehal, S.; Lakehal, A.; Morell, C.; Merzoud, L.; Chermette, H. Reactivity and a Charge-Transfer Model Analysis in Aminopolycarboxylic-Metal Complexes Inorganic Chemistry, (61): 4673-4680 2022. 10.1021/acs.inorgchem.1c03860 Ren, B. H.; Shi, Y. L.; Lu, Y. X.; Xu, Z. J.; Liu, H. L. Double pentavalent pnictogen-bonding interactions in the homodimers of pnictogenoxide species: CSD search and theoretical study Computational and Theoretical Chemistry, (1209) 2022. 10.1016/j.comptc.2022.113636 Revanna, B. N.; Madegowda, M.; Neelufar; Rangaswamy, J.; Naik, N. A novel Schiffbase derivative as a fluorescent probe for selective detection of Cu2+ ions in buffered solution at pH 7.5: Experimental and quantum chemical calculations Journal of Molecular Structure, (1254) 2022. 10.1016/j.molstruc.2021.132327 Richter, W. E.; Duarte, L. J.; Bruns, R. E. Unavoidable failure of point charge descriptions of electronic density changes for out-of-plane distortions Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (271) 2022. 10.1016/j.saa.2022.120891 Rios, P.; See, M. S.; Handford, R. C.; Teat, S. J.; Tilley, T. D. Robust dicopper(I) mu-boryl complexes supported by a dinucleating naphthyridine-based ligand Chemical Science, (13): 6619-6625 2022. 10.1039/d2sc00848c Romashev, N. F.; Mirzaeva, I. V.; Bakaev, I. V.; Komlyagina, V. I.; Komarov, V. Y.; Fomenko, I. S.; Gushchin, A. L. STRUCTURE OF A BINUCLEAR RHODIUM(I) COMPLEX WITH THE ACENAPHTHENE-1,2-DIIMINE LIGAND Journal of Structural Chemistry, (63): 242-251 2022. 10.1134/s0022476622020056 Rosales-Vazquez, L. D.; Valdes-Garcia, J.; German-Acacio, J. M.; Paez-Franco, J. C.; Martinez-Otero, D.; Vilchis-Nestor, A. R.; Barroso-Flores, J.; Sanchez-Mendieta, V.; Dorazco-Gonzalez, A. A water-stable luminescent Zn-MOF based on a conjugated pi-electron ligand as an efficient sensor for atorvastatin and its application in pharmaceutical samples Journal of Materials Chemistry C, (10): 5944-5955 2022. 10.1039/d2tc00291d Rozhenko, A. B.; Horbenko, Y. S.; Kyrylchuk, A. A.; Zarudnitskii, E. V.; Mykhaylychenko, S. S.; Shermolovich, Y. G.; Grafov, A. V. Stable Carbenes as Structural Components of Partially Saturated Sulfur-Containing Heterocycles Molecules, (27) 2022. 10.3390/molecules27051458 Ryzhov, I. V.; Eroshin, A. V.; Zhabanov, Y. A.; Finogenov, D. N.; Stuzhin, P. A. DFT Study of Molecular Structure, Electronic and Vibrational Spectra of Tetrapyrazinoporphyrazine, Its Perchlorinated Derivative and Their Al, Ga and In Complexes International Journal of Molecular Sciences, (23) 2022. 10.3390/ijms23105379 Sa, M. R.; Sarraguca, J. M. G.; de Sousa, F. F.; Sarraguca, M. S. C.; Lopes, J. A.; Lima, A.; Lage, M. R.; Ribeiro, P. R. S. Structural, thermal, vibrational, solubility and DFT studies of a tolbutamide co-amorphous drug delivery system for treatment of diabetes International Journal of Pharmaceutics, (615) 2022. 10.1016/j.ijpharm.2022.121500 Sahin, S. A single-molecule with multiple investigations: Synthesis, characterization, computational methods, inhibitory activity against Alzheimer?s disease, toxicity, and ADME studies Computers in Biology and Medicine, (146) 2022. 10.1016/j.compbiomed.2022.105514 Sahu, K.; Dutta, J.; Nayak, S.; Nayak, P.; Biswal, H. S.; Kar, S. Investigation of the Nature of Intermolecular Interactions in Tetra(thiocyanato) corrolato-Ag(III) Complexes: Agostic or Hydrogen Bonded? br Inorganic Chemistry, (61): 6539-6546 2022. 10.1021/acs.inorgchem.2c00353 Saidi, I.; Manachou, M.; Znati, M.; Bouajila, J.; Ben Jannet, H. Synthesis of new halogenated flavonoid-based isoxazoles: in vitro and in silico evaluation of alpha-amylase inhibitory potential, a SAR analysis and DFT studies Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131379 Saikia, J.; Devi, T. G.; Karlo, T. Study of the molecular interaction between hormone and anti-cancer drug using DFT and vibrational spectroscopic methods Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131889 Saini, V.; Sharma, A.; Nivatia, D. A machine learning approach for predicting the nucleophilicity of organic molecules Physical Chemistry Chemical Physics, (24): 1821-1829 2022. 10.1039/d1cp05072a Sajid, H.; Siddique, S. A.; Ahmed, E.; Arshad, M.; Gilani, M. A.; Rauf, A.; Imran, M.; Mahmood, T. DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases Computational and Theoretical Chemistry, (1211) 2022. 10.1016/j.comptc.2022.113694 Sajid, H.; Ahmed, E.; Arshad, M.; Mahmood, T.; Siddique, S. A.; Gilani, M. A. Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations Computational and Theoretical Chemistry, (1209) 2022. 10.1016/j.comptc.2022.113606 Sajid, H.; Khan, S.; Ayub, K.; Gilani, M. A.; Mahmood, T.; Farooq, U.; Akhter, M. S. Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia Hasnain Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05159-y Sajid, H.; Ayub, K.; Mahmood, T. Sensing behaviour of monocyclic C-18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach Surfaces and Interfaces, (30) 2022. 10.1016/j.surfin.2022.101912 Sakamoto, Y.; Kikkawa, S.; Yokojima, S.; Matsushita, N.; Nakamura, S. A Theoretical Study on Non-Bridging Dimer Formation of a Cationic Platinum Complex with a Redox-Active Ligand Chemistryselect, (7) 2022. 10.1002/slct.202103827 Sakr, M. A. S.; Saad, M. A. Spectroscopic investigation, DFT, NBO and TD-DFT calculation for porphyrin (PP) and porphyrin-based materials (PPBMs) Journal of Molecular Structure, (1258) 2022. 10.1016/j.molstruc.2022.132699 Salari, H.; Erami, M.; Dokoohaki, M. H.; Zolghadr, A. R. New insights into adsorption equilibrium of organic pollutant on MnO2 nanorods: Experimental and computational studies Journal of Molecular Liquids, (345) 2022. 10.1016/j.molliq.2021.117016 Salehpour, M.; Saadati, Z.; Asadi, L. Potential application of Al and Si doped carbon nanotubes for metronidazole detection: A theoretical study Computational and Theoretical Chemistry, (1209) 2022. 10.1016/j.comptc.2021.113573 Sangeetha, P.; Mullainathan, S.; Muthu, S.; Irfan, A.; Sevvanthi, S.; Asif, F. B. Electronic properties (in different solvents), spectroscopic progression and evaluation on 4morpholinepropane sulfonic acid along with molecular docking analysis Journal of Molecular Liquids, (349) 2022. 10.1016/j.molliq.2021.118107 Sangolkar, A. A.; Faizan, M.; Pawar, R.; Pooja, R. Structure, stability and properties of alternating boron-nitride nanotubes (BNNTs): A density functional theory calculations Computational and Theoretical Chemistry, (1211) 2022. 10.1016/j.comptc.2022.113668 Santos, M. O.; Borges, I. D.; Santin, L. G.; Oliveira, S. S.; Rosseto, L. P.; Sallum, L. O.; Camargo, A. J.; Fajemiroye, J. O.; Perjesi, P.; Napolitano, H. B. Structural insights and supramolecular description of Gliclazide and its Impurity F Computational and Theoretical Chemistry, (1212) 2022. 10.1016/j.comptc.2022.113707 Santos, T. J.; Paggiaro, J.; Pimentel, H.; Pereira, A. K. D.; Cavallini, G. S.; Pereira, D. H. Computational study of the interaction of heavy metal ions, Cd(II), Hg(II), and Pb(II) on lignin matrices Journal of Molecular Graphics & Modelling, (111) 2022. 10.1016/j.jmgm.2021.108080 Santos, J. C.; Fantuzzi, F.; Quitian-Lara, H. M.; Martins-Franco, Y.; Menendez-Delmestre, K.; Boechat-Roberty, H. M.; Oliveira, R. R. Multiply charged naphthalene and its C10H8 isomers: bonding, spectroscopy, and implications in AGN environments Monthly Notices of the Royal Astronomical Society, (512): 4669-4682 2022. 10.1093/mnras/stac679 Santos-Jr, C. V.; Kraka, E.; Jr, R. M. T.; de Souza, M. A. F. Analysis of spectator chemical bonds in S(N)2@C and @Si reaction mechanisms in the gas phase Chemical Physics Letters, (787) 2022. 10.1016/j.cplett.2021.139282 Saputri, W. D.; Pranowo, H. D.; Hofer, T. S. Can't we negotiate the importance of electron correlation? HF vs RIMP2 in ab initio quantum mechanical charge field molecular dynamics simulations of Cu+ in pure liquid ammonia Journal of Molecular Liquids, (347) 2022. 10.1016/j.molliq.2021.118286 Saral, A.; Sudha, P.; Muthu, S.; Sevvanthi, S.; Irfan, A. Molecular structure spectroscopic Elucidation, IEFPCM solvation (UV-Vis, MEP, FMO, NBO, NLO), molecular docking and biological assessment studies of lepidine (4-Methylquinoline) Journal of Molecular Liquids, (345) 2022. 10.1016/j.molliq.2021.118249 Saral, A.; Sudha, P.; Muthu, S.; Irfan, A. Computational, spectroscopic and molecular docking investigation on a bioactive anti-cancer drug: 2-Methyl8-nitro quinoline Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131414 Sarfaraz, S.; Yar, M.; Khan, A. A.; Ahmad, R.; Ayub, K. DFT investigation of adsorption of nitro-explosives over C2N surface: Highly selective towards trinitro benzene Journal of Molecular Liquids, (352) 2022. 10.1016/j.molliq.2022.118652 Sarfaraz, S.; Yar, M.; Ans, M.; Gilani, M. A.; Ludwig, R.; Hashmi, M. A.; Hussain, M.; Muhammad, S.; Ayub, K. Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor Rsc Advances, (12): 3909-3923 2022. 10.1039/d1ra08738j Sarvestani, M. R. J.; Doroudi, Z.; Ahmadi, R. Picric Acid Adsorption on the Surface of Pristine and Al-doped Boron Nitride Nanocluster: a Comprehensive Theoretical Study Russian Journal of Physical Chemistry B, (16): 185-196 2022. 10.1134/s1990793122010286 Sattar, N.; Sajid, H.; Tabassum, S.; Ayub, K.; Mahmood, T.; Gilani, M. A. Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approach Science of the Total Environment, (824) 2022. 10.1016/j.scitotenv.2022.153858 Savenko, E. S.; Kostjukov, V. V. Excitations of safranin and phenosafranin in aqueous solution: Comparative theoretical analysis Journal of Molecular Liquids, (354) 2022. 10.1016/j.molliq.2022.118897 Scheiner, S. Characterization of Type I and II Interactions between Halogen Atoms Crystal Growth & Design, (22): 2692-2702 2022. 10.1021/acs.cgd.2c00110 Scheiner, S. Principles Guiding the Square Bonding Motif Containing a Pair of Chalcogen Bonds between Chalcogenadiazoles Journal of Physical Chemistry A, (126): 1194-1203 2022. 10.1021/acs.jpca.1c10818 Scheiner, S. Search for an exothermic halogen bond between anions Physical Chemistry Chemical Physics, (24): 6964-6972 2022. 10.1039/d1cp05628j Schneider, E. K.; Weis, P.; Munzfeld, L.; Roesky, P. W.; Kappes, M. M. Anionic Stacks of Alkali-Interlinked Yttrium and Dysprosium Bicyclooctatetraenes in Isolation Journal of the American Society for Mass Spectrometry, (33): 695-703 2022. 10.1021/jasms.1c00378 Schoening, J.; Ganesamoorthy, C.; Wolper, C.; Solel, E.; Schreiner, P. R.; Schulz, S. Synthesis, electronic nature, and reactivity of selected silylene carbonyl complexes Dalton Transactions, (51): 8249-8257 2022. 10.1039/d2dt01335e Sciortino, G.; Maseras, F. Computational Study of Homogeneous Multimetallic Cooperative Catalysis Topics in Catalysis, (65): 105-117 2022. 10.1007/s11244-021-01493-2 Sebastian, S.; Sylvestre, S.; Sundaraganesan, N.; Karthikeyan, B.; Silvan, S. Conformational analysis, molecular structure, spectroscopic, NBO, reactivity descriptors, wavefunction and molecular docking investigations of 5,6-dimethoxy-1-indanone: A potential anti Alzheimer's agent Heliyon, (8) 2022. 10.1016/j.heliyon.2022.e08821 Seif, A.; Ahmadi, T. S.; Klein, A. Kinetics and mechanism of the Barton-Kellogg olefination: a computational DFT study using CTST theory and topological approaches New Journal of Chemistry, (46): 10907-10919 2022. 10.1039/d2nj01476a Selvakumari, S.; Venkataraju, C.; Muthu, S.; Irfan, A.; Shanthi, D. Donor acceptor groups effect, polar protic solvents influence on electronic properties and reactivity of 2Chloropyridine-4-carboxylic acid Journal of the Indian Chemical Society, (99) 2022. 10.1016/j.jics.2022.100478 Selvaraj, S.; Kumar, A. R.; Ahilan, T.; Kesavan, M.; Serdaroglu, G.; Rajkumar, P.; Mani, M.; Gunasekaran, S.; Kumaresan, S. Experimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide Physical Chemistry Research, (10): 333-344 2022. 10.22036/pcr.2021.304087.1966 Serdaroglu, G.; Uludag, N.; Ercag, E. Cyanomethylation of 2,3,4,9-tetrahydro-1H-carbazol-1-one based on using two different reagents: Antioxidant activity and DFT studies Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132262 Serdaroglu, G.; Sahin, N.; Sahin-Bolukbasi, S.; Ustun, E. Novel Ag(I)-NHC complex: synthesis, in vitro cytotoxic activity, molecular docking, and quantum chemical studies Zeitschrift Fur Naturforschung Section C-a Journal of Biosciences, (77): 21-36 2022. 10.1515/znc-2021-0130 Sergentu, D. C.; Autschbach, J. Covalency in actinide(iv) hexachlorides in relation to the chlorine K-edge X-ray absorption structure Chemical Science, (13): 3194-3207 2022. 10.1039/d1sc06454a Sergentu, D. C.; Gendron, F.; Walter, E. D.; Park, S.; Capan, C.; Surbella, R. G.; Soderquist, C. Z.; Hall, G. B.; Sinkov, S. I.; Autschbach, J.; Cho, H. Equatorial Electronic Structure in the Uranyl Ion: Cs2UO2Cl4 and Cs2UO2Br4 Inorganic Chemistry, (61): 3821-3831 2022. 10.1021/acs.inorgchem.1c02832 Sertbakan, T. R.; Ozcelik, F. Molecular structure, quantum chemical and spectroscopic properties of 2,6-dibromonaphthalene by density functional theory calculations Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131834 Shaaban, I. A.; Assiri, M. A.; Ali, T. E.; Mohamed, T. A. Keto-enol tautomerism, spectral (infrared, Raman and NMR) studies and Normal coordinate analysis of 4Methyl-2-hydroxyquinoline using quantum mechanical calculations Journal of Molecular Structure, (1252) 2022. 10.1016/j.molstruc.2021.132137 Shahab, S.; Sheikhi, M.; Khaleghian, M.; Murashko, M.; Ahmadianarog, M.; Atroshko, M. Investigation of Adsorption Effect of Carbon Monoxide on Coniine: A DFT Study Letters in Organic Chemistry, (19): 298-313 2022. 10.2174/1570178617666210108114822 Shan, N.; Wang, Q. Q.; Xiao, H. G.; Wan, L.; Gao, T. Ab Initio Molecular Dynamics Study, the Reaction Mechanism and Topological Properties of the Microscopic Interaction of PuO2 and H2O Chemistryselect, (7) 2022. 10.1002/slct.202104589 Shan, A. T.; Li, X. Y.; Zeng, Y. L.; Meng, L. P.; Zhang, X. Y. Theoretical investigation on the nature of substituted benzeneMIDLINE HORIZONTAL ELLIPSISAuX interactions: covalent or noncovalent? New Journal of Chemistry, (46): 3315-3324 2022. 10.1039/d1nj05328k Shang, C. J.; Wang, L. L.; Cao, Y. J.; Yu, X. R.; Li, Y. Z.; Sun, C. F.; Cui, J. G. Is it possible to switch ESIPT-channel of hydroxyanthraquinones with the strategy of modifying electronic groups? Journal of Molecular Liquids, (347) 2022. 10.1016/j.molliq.2021.118343 Shang, C. J.; Cao, Y. J.; Sun, C. F.; Li, Y. Z. Unveiling the influence of atomic electronegativity on the double ESIPT processes of uralenol: A theoretical study Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (268) 2022. 10.1016/j.saa.2021.120660 Sharif, S.; Saeed, M.; Dege, N.; Bano, R.; Ahmad, S.; Gilani, M. A.; Sahin, O.; Ahmad, S.; Ch, A. R. Solvothermal synthesis, crystal structure, thermal, magnetic properties and DFT computations of a Ytterbium(III) complex derived from pyridine-2,6-dicarboxylic acid & nbsp; Journal of Molecular Structure, (1260) 2022. 10.1016/j.molstruc.2022.132877 Sharifi, S.; Khaleghian, M. Study of the Adsorption Antioxidant Compound Malva on the BNNT(9,9-9): An Investigation based on DFT Method Russian Journal of Physical Chemistry B, (16): 175-184 2022. 10.1134/s1990793122010146 Sharma, A.; Khanum, G.; Kumar, A.; Fatima, A.; Singh, M.; Abualnaja, K. M.; Althubeiti, K.; Muthu, S.; Siddiqui, N.; Javed, S. Conformational stability, quantum computational, spectroscopic, molecular docking and molecular dynamic simulation study of 2-hydroxy-1-naphthaldehyde & nbsp; Journal of Molecular Structure, (1259) 2022. 10.1016/j.molstruc.2022.132755 Sharma, K.; Melavanki, R.; Hiremath, S. M.; Kusanur, R.; Geethanjali, H. S.; Nagaraja, N. Synthesis, spectroscopic characterization, electronic and docking studies on novel chalcone derivatives (3DPP and 5PPD) by experimental and DFT methods Journal of Molecular Structure, (1256) 2022. 10.1016/j.molstruc.2022.132553 Sharma, H.; Kakkar, R.; Bishnoi, S.; Milton, M. D. Synthesis of acceptor-donor-acceptor based phenothiazine-5-oxide aldehydes displaying large Stokes shift"on-off-on" acidofluorochromic switch and molecular logic gate operation Journal of Photochemistry and Photobiology a-Chemistry, (430) 2022. 10.1016/j.jphotochem.2022.113944 Shcherbina, N. A.; Kazakov, I. V.; Lisovenko, A. S.; Kryukova, M. A.; Krasnova, I. S.; Bodensteiner, M.; Timoshkin, A. Y. Molecular complexes of non-chelating polydentate Lewis bases with group 13 Lewis acids: crystal structure and computed energy of stepwise donor-acceptor bond formation Mendeleev Communications, (32): 74-77 2022. 10.1016/j.mencom.2022.01.024 Sheikhi, M.; Kaviani, S.; Azarakhshi, F.; Shahab, S. Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach Computational and Theoretical Chemistry, (1212) 2022. 10.1016/j.comptc.2022.113722 Shekarkhand, M.; Zare, K.; Monajjemi, M.; Tazikeh-Lemeski, E.; Sayadian, M. Computational study of heterocyclic anticancer compounds through nbo method Nexo Revista Cientifica, (35): 367-381 2022. Shibuta, M.; Inoue, T.; Kamoshida, T.; Eguchi, T.; Nakajima, A. Al-13(-) and B@Al-12(-) superatoms on a molecularly decorated substrate Nature Communications, (13) 2022. 10.1038/s41467-022-29034-9 Shobana, D.; Sudha, S.; Ramarajan, D.; Ristivojevic, N.; Rakic, A.; Dimic, D. Structural, spectroscopic (IR, Raman, and NMR), quantum chemical, and molecular docking analysis of (E)-2(2,5-dimethoxybenzylidene)hydrazinecarbothioamide and its dimers Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131277 Shobana, D.; Sudha, S.; Ramarajan, D.; Dimic, D. Synthesis, crystal structure, spectral characterization and Hirshfeld surface analysis of (E)-N ' -(3-ethoxy-4hydroxybenzylidene)-4-fluorobenzohydrazide single-crystal-a novel NLO active material Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131856 Shor, A. M.; Nasluzov, V. A.; Rubaylo, A. I.; Ivanova-Shor, E. A. Characterization of metal - metal and metal - ligand interactions in binuclear MnPt vinylidene complexes by molecular orbital and charge density analyses Journal of Organometallic Chemistry, (961) 2022. 10.1016/j.jorganchem.2021.122249 Shyni, V.; Leenaraj, D. R.; Ittyachan, R.; Rajan, R. V.; Shyju, G. J.; Joseph, L.; Sajan, D. Density functional theoretical study, spectroscopic characterization and molecular docking of the diuretic drug, spironolactone, adsorbed on AuNPs surface and in-vitro studies based on anticancer activity studies against A549 lung cancer cell line Colloids and Surfaces a-Physicochemical and Engineering Aspects, (646) 2022. 10.1016/j.colsurfa.2022.128255 Shyni, V.; Leenaraj, D. R.; Ittyachan, R.; Shyju, G. J.; Joseph, L.; Sajan, D. Spectroscopic studies, quantum chemical investigations, and in silico and in vitro scrutiny of the diuretic drug trichlormethiazide adsorbed on AuNPs Journal of Molecular Recognition, (35) 2022. 10.1002/jmr.2939 Singh, M. K.; Etcheverry-Berrios, A.; Vallejo, J.; Sanz, S.; Martinez-Lillo, J.; Nichol, G. S.; Lusby, P. J.; Brechin, E. K. Guest-induced magnetic exchange in paramagnetic M2L4 (4+) coordination cages Dalton Transactions, (51): 8377-8381 2022. 10.1039/d2dt01385a Singh, N.; Fatima, A.; Singh, M.; Kumar, M.; Verma, I.; Muthu, S.; Siddiqui, N.; Javed, S. Exploration of experimental, theoretical, Hirshfeld surface, molecular docking and electronic excitation studies of Menadione: A potent anti-cancer agent Journal of Molecular Liquids, (351) 2022. 10.1016/j.molliq.2022.118670 Singh, H. Crystal structure, surface analysis, and computational investigations of 1-(4-chloro-3-nitrophenyl)-6,7dihydro-1H-benzo d 1,2,3 triazol-4(5H)-o ne as potential acceptor molecule for photovoltaics applications Journal of Molecular Structure, (1254) 2022. 10.1016/j.molstruc.2022.132349 Singh, A.; Gogoi, H. P.; Barman, P. Comparative study of palladium(II) complexes bearing tridentate ONS and NNS Schiff base ligands: Synthesis, characterization, DFT calculation, DNA binding, bioactivities, catalytic activity, and molecular docking Polyhedron, (221) 2022. 10.1016/j.poly.2022.115895 Singh, M.; Kanaparthi, R. K. Theoretical exploration of 1,3-Indanedione as electron acceptor-cum-anchoring group for designing sensitizers towards DSSC applications Solar Energy, (237): 456-469 2022. 10.1016/j.solener.2022.01.018 Sinha, S.; Giri, S. Unraveling H2O activation by intermolecular frustrated Lewis pair Chemical Physics Letters, (799) 2022. 10.1016/j.cplett.2022.139634 Sinha, A.; Banerjee, S.; Gangopadhyay, J. An account of chronological computational investigations to ascertain the role of pn-pn bonding in influencing the Lewis acidity of BX3 (X = F, Cl, Br and I): Evolution of novel parameters and relegation of n-type back bonding concept Coordination Chemistry Reviews, (463) 2022. 10.1016/j.ccr.2022.214519 Sinhababu, S.; Radzhabov, M. R.; Telser, J.; Mankad, N. P. Cooperative Activation of CO2 and Epoxide by a Heterobinuclear Al-Fe Complex via Radical Pair Mechanisms Journal of the American Chemical Society, (144): 3210-3221 2022. 10.1021/jacs.1c13108 Sinharoy, P.; Nair, D.; Panja, S.; Ali, S. M.; Banerjee, D.; Sugilal, G.; Kaushik, C. P. Pyridine diglycolamide: A novel ligand for plutonium extraction from nitric acid medium Separation and Purification Technology, (282) 2022. 10.1016/j.seppur.2021.120026 Sitha, S. Planar in Brooker's mode and twisted in Reichardt's mode: defying the steric forces in biphenyl types of zwitterionic systems through metameric resonance stabilizations Physical Chemistry Chemical Physics, (24): 13110-13118 2022. 10.1039/d1cp05372h Slassi, S.; Aarjane, M.; Amine, A. Synthesis, spectroscopic characterization (FT-IR, NMR, UV-Vis), DFT study, antibacterial and antioxidant in vitro investigations of 4,6-bis((E)-1-((3-(1H-imidazol-1-yl)propyl)imino)ethyl)benzene-1,3-diol Journal of Molecular Structure, (1255) 2022. 10.1016/j.molstruc.2022.132457 Slimani, I.; Zouaghi, M. O.; Jebli, N.; Youssef, A.; Ozdemir, N.; Ozdemir, I.; Gurbuz, N.; Mansour, L.; Dridi, K.; Naceur, H. Experimental and Quantum Mechanical Investigation of N-heterocyclic Carbene Palladium Complex: Synthesis and Antibacterial Activity Biointerface Research in Applied Chemistry, (12): 7804-7816 2022. 10.33263/briac126.78047816 Soares, E. A.; Tellez, C.; Fortes, S. A.; Coelho, A.; Versiane, O.; Ferreira, G. B.; Mondragon, M. A.; Tellez, C. A. Fourier transform infrared and Raman spectra of the complex cation diethyldithiocarbamate Cr(III) Dihydrate, Cr(DDTC)(2)(OH2)(2) (+). UV-Vis spectrum, DFT:B3LYP/6-311G(d, p) structural determination, vibrational and natural bond orbital analysis Journal of Molecular Structure, (1256) 2022. 10.1016/j.molstruc.2022.132555 Socha, B. N.; Patel, U. H.; Patel, R. H.; Bhatt, B. S.; Dhaduk, M. P.; Alalawy, M. D. Qualitative and quantitative contributions of intermolecular interactions of dinuclear Ag complexes of sulfathiazole and sulfadiazine: X-ray crystallographic, Hirshfeld surface analysis, DFT studies and biological activities Journal of Molecular Structure, (1255) 2022. 10.1016/j.molstruc.2022.132426 Sohail, U.; Ullah, F.; Mahmood, T.; Ayub, K. Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight Materials Science in Semiconductor Processing, (144) 2022. 10.1016/j.mssp.2022.106620 Soliman, S. M.; Haukka, M.; Salama, E. E.; Sopaih, M.; Barakat, A.; Sarhan, A. A. M.; Boraei, A. T. A. Straightforward green synthesis of indeno-furan carboxylates from ninhydrin and beta-ketoesters: X-Ray crystal structure, Hirshfeld and DFT investigations Journal of Molecular Structure, (1255) 2022. 10.1016/j.molstruc.2022.132433 Soliman, K. A.; Aal, S. A. Ti, Ni, and Cu decorated borospherene as potential molecular sensor for phosgene Materials Science in Semiconductor Processing, (144) 2022. 10.1016/j.mssp.2022.106574 Somashekar, M. N.; Chetana, P. R.; Chethan, B. S.; Rajegowda, H. R.; Cooper, M. A.; Ziora, Z. M.; Lokanath, N. K.; Ganapathy, P. S. S.; Srinatha, B. S. Synthesis and characterization of Zinc(II) complex with ONO donor type new phenylpropanehydrazide based ligand: Crystal structure, Hirshfeld surface analysis, DFT, energy frameworks and molecular docking Journal of Molecular Structure, (1255) 2022. 10.1016/j.molstruc.2022.132429 Somerville, R. J.; Borys, A. M.; Perez-Jimenez, M.; Nova, A.; Balcells, D.; Malaspina, L. A.; Grabowsky, S.; Carmona, E.; Hevia, E.; Campos, J. Unmasking the constitution and bonding of the proposed lithium nickelate "Li3NiPh3(solv)(3)": revealing the hidden C6H4 ligand Chemical Science, (13): 5268-5276 2022. 10.1039/d2sc01244h Song, S. Y.; Liu, K. K.; Cao, Q.; Mao, X.; Zhao, W. B.; Wang, Y.; Liang, Y. C.; Zang, J. H.; Lou, Q.; Dong, L.; Shan, C. X. Ultraviolet phosphorescent carbon nanodots Light-Science & Applications, (11) 2022. 10.1038/s41377-022-00837-1 Soon, N. K.; Abdullah, S. B. Density functional theory on ionic liquid as carbonate scale dissolver in petroleum pipelines Computational and Theoretical Chemistry, (1208) 2022. 10.1016/j.comptc.2021.113576 Sravani, V. V.; Sengupta, S.; Sreenivasulu, B.; Gopakumar, G.; Tripathi, S.; Chandra, M.; Rao, C.; Suresh, A.; Nagarajan, S. Highly efficient functionalized MOF-LIC-1 for extraction of U(vi) and Th(iv) from aqueous solution: experimental and theoretical studies Dalton Transactions, (51): 3557-3571 2022. 10.1039/d1dt03317d Srivastava, A. K.; Srivastava, H.; Tiwari, A.; Misra, N. X(CH3)(k+1)+ superalkali cations (X = F, O and N) with methyl ligands Chemical Physics Letters, (790) 2022. 10.1016/j.cplett.2022.139352 Srivastava, H.; Srivastava, A. K. Superalkalis for the Activation of Carbon Dioxide: A Review Frontiers in Physics, (10) 2022. 10.3389/fphy.2022.870205 Srivastava, A. K. M(BO)(k+1)(-) Anions: Novel Superhalogens Based on Boronyl Ligands Journal of Physical Chemistry A, (126): 513-520 2022. 10.1021/acs.jpca.1c08773 Staacke, C. G.; Wengert, S.; Kunkel, C.; Csanyi, G.; Reuter, K.; Margraf, J. T. Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machinelearning enhanced electron density model Machine Learning-Science and Technology, (3) 2022. 10.1088/2632-2153/ac568d Stanger, A. The Aromatic Character of Diindeno 2,1-b:2 ',1 '-h biphenylene Organic Letters, (24): 1243-1246 2022. 10.1021/acs.orglett.2c00104 Stropoli, S. J.; Khuu, T.; Boyer, M. A.; Karimova, N. V.; Gavin-Hanner, C. F.; Mitra, S.; Lachowicz, A. L.; Yang, N.; Gerber, R. B.; McCoy, A. B.; Johnson, M. A. Electronic and mechanical anharmonicities in the vibrational spectra of the H-bonded, cryogenically cooled Xcenter dot HOCl (X=Cl, Br, I) complexes: Characterization of the strong anionic H-bond to an acidic OH group Journal of Chemical Physics, (156) 2022. 10.1063/5.0083078 Stuyver, T.; Coley, C. W. Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability Journal of Chemical Physics, (156) 2022. 10.1063/5.0079574 Sukanya, R.; Aruldhas, D.; Joe, I. H.; Balachandran, S. Spectroscopic and quantum chemical computation on molecular structure, AIM, ELF, RDG, NCI, and NLO activity of 4-VINYL benzoic acid: A DFT approach Journal of Molecular Structure, (1253) 2022. 10.1016/j.molstruc.2021.132273 Sumrra, S. H.; Zafar, W.; Malik, S. A.; Mahmood, K.; Shafqat, S. S.; Arif, S. Metal Based Bioactive Nitrogen and Oxygen Donor Mono and Bis Schiff Bases: Design, Synthesis, Spectral Characterization, Computational Analysis and Antibacterial Screening Acta Chimica Slovenica, (69): 200-216 2022. 10.17344/acsi.2021.7182 Sumrra, S. H.; Ul Hassan, A.; Zafar, M. N.; Shafqat, S. S.; Mustafa, G.; Zafar, M. N.; Zubair, M.; Imran, M. Metal incorporated sulfonamides as promising multidrug targets: Combined enzyme inhibitory, antimicrobial, antioxidant and theoretical exploration Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131710 Sun, Y.; Zhou, Y.; Bai, W.; Li, Y.; Wang, Y. L. Metalla-phenalene complexes: synthesis, structure and aromaticity Chemical Communications, (58): 435-438 2022. 10.1039/d1cc05855j Sun, Q.; Deng, T. Y.; Chen, J. J.; Liu, J. Y.; Lu, X.; Zhang, Z. X.; Li, J. H. Insights into the gold(i)-catalyzed intermolecular annulations of alkynes with N-allenamides: a mechanistic DFT study Dalton Transactions, (51): 3734-3739 2022. 10.1039/d1dt04028f Sun, X. Y.; Wang, J.; Yin, P. F.; Zhang, Y.; Wang, K. M.; Jiang, G. H2O adsorption and O-H breaking on Co5M (M = Co, Y-Ag) clusters: A DFT study Journal of Molecular Liquids, (348) 2022. 10.1016/j.molliq.2022.118469 Sun, Y. Y.; Li, Y.; Li, X. Y.; Zeng, Y. L. The mechanism and impact of mono/bis(iodoimidazolium) halogen bond donor catalysts on Michael addition of indole with trans-crotonophenone: DFT calculations Physical Chemistry Chemical Physics, (24): 6690-6698 2022. 10.1039/d2cp00075j Surendar, P.; Pooventhiran, T.; Rajam, S.; Irfan, A.; Thomas, R. Schiff Bases from alpha-innone with Adenine, Cytosine, and l-leucine Biomotecutes: Synthesis, Structural. Features, Electronic Structure, and Medicinal Activities Journal of Computational Biophysics and Chemistry, (21): 1-22 2022. 10.1142/s2737416522500016 Suslonov, V. V.; Soldatova, N. S.; Postnikov, P. S.; Resnati, G.; Kukushkin, V. Y.; Ivanov, D. M.; Bokach, N. A. Diaryliodonium Tetracyanidometallates Self-Assemble into Halogen-Bonded Square-Like Arrays Crystal Growth & Design, (22): 2749-2758 2022. 10.1021/acs.cgd.2c00175 Szymanska, M.; Majerz, I. Theoretical Study of the Geometry of Dibenzoazepine Analogues Molecules, (27) 2022. 10.3390/molecules27030790 Taha, H. O.; Ramadan, M. A.; El Mahdy, A. M. ?Influence of point defects on the hydrogen storage in nickel decorated GeC and SnC nanotubes? Computational and Theoretical Chemistry, (1212) 2022. 10.1016/j.comptc.2022.113691 Tan, Y. Q.; Yin, Y. L.; Cao, S. S.; Zhao, X. W.; Qu, G. R.; Jiang, Z. Y. Conjugate addition-enantioselective protonation to forge tertiary stereocentres alpha to azaarenes via cooperative hydrogen atom transfer and chiral hydrogen-bonding catalysis Chinese Journal of Catalysis, (43): 558-563 2022. 10.1016/s1872-2067(21)63887-1 Tan, J. A.; Kuo, J. L. Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers Molecules, (27) 2022. 10.3390/molecules27103198 Tan, X. D.; Zhang, L.; Yuan, X. F.; Li, S. T. Dynamics of classical and quantum correlations in a zigzag graphene nanoribbon under noisy environments Quantum Information Processing, (21) 2022. 10.1007/s11128-022-03439-3 Tan, D. H.; Xian, S. Y.; Li, A. Y. Substituent Effects of Structures and Bonds of Noble Gas Compounds F-Rg-BR2 (Rg = Ar, Kr, Xe, and Rn; R = F, OH, CN, and CCH) Russian Journal of Physical Chemistry A, (96): 611-623 2022. 10.1134/s0036024422030098 Tankov, I.; Yankova, R. Crystal structure, chemical bonds nature and thermodynamic functions for the new ionic liquid pyridinium bis(dihydrogen phosphate) Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131363 Tarannam, N.; Voelkel, M. H. H.; Huber, S. M.; Kozuch, S. Chalcogen vs Halogen Bonding Catalysis in a Water-BridgeCocatalyzed Nitro-Michael Reaction Journal of Organic Chemistry, (87): 1661-1668 2022. 10.1021/acs.joc.1c00894 Tarika, J. D. D.; Dexlin, X. D. D.; Kumar, A. A.; Rathika, A.; Jayanthi, D. D.; Beaula, T. J. Computational Insights On Charge Transfer and Non-covalent Interactions of Antibacterial Compound 4dimethylaminopyridinium pyridine-2-carboxylate pentahydrate Journal of Molecular Structure, (1256) 2022. 10.1016/j.molstruc.2022.132525 Tarika, J. D. D.; Rathika, A.; Kumar, A. A.; Dexlin, X. D. D.; Jayanthi, D. D.; Beaula, T. J. Consequence of Proton Transfer and Hydrogen Bonding Interactions on the Molecular, Vibrational and Biological properties of the Novelly Synthesized Antibacterial Compound bis-(4-Dimethylaminopyridinium) bis(3, 5-Dinitrobenzoate) monohydrate using DFT Study Journal of Molecular Structure, (1261) 2022. 10.1016/j.molstruc.2022.132914 Tarika, J. D. D.; Shiny, C. L.; Dexlin, X. D. D.; Jayanthi, D. D.; Antony, S.; Beaula, T. J. Probing into the Outcome of Charge Transfer Interactions and Hyperconjugative Effect on the Antibacterial Molecule 4-dimethylaminopyridine using Spectroscopic Elucidations and DFT Calculations Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.132059 Tasharofi, H.; Jamaat, P. R.; Asli, M. D. Investigation of different substitutions, structure, charge and multiplicity spin of the iron verdoheme-rat heme oxygenase complex: a DFT study Journal of Porphyrins and Phthalocyanines, (26): 44-55 2022. 10.1142/s108842462150084x Tavhare, P.; Chaudhari, A. p Ti decorated heterocyclic rings for hydrogen storage International Journal of Hydrogen Energy, (47): 3948-3960 2022. 10.1016/j.ijhydene.2021.11.031 Teka, S.; Hajji, M.; Jebnouni, A.; Messaoudi, O.; Mansour, D.; Guerfel, T. Non-covalent assembly of beta-iminoamine-chlorocobaltate(II) hybrid material: Molecular structure, computational simulations and antimicrobial activity Journal of Molecular Structure, (1251) 2022. 10.1016/j.molstruc.2021.131967 Thamarai, A.; Vadamalar, R.; Kumaran, S.; Ramesh, P.; Muthu, S.; Aayisha, S.; Raja, M.; Narayana, B.; Irfan, A. Investigations on spectroscopic, ADMET properties and drug-likeness, molecular docking, chemical properties of (2E)-3-(biphenyl-4-yl)-1-(2,4-dichlorophenyl)-prop-2-en-1-one by combined density-functional theory Journal of Molecular Structure, (1262) 2022. 10.1016/j.molstruc.2022.132973 Thirunavukkarasu, M.; Balaji, G.; Muthu, S.; Sakthivel, S.; Prabakaran, P.; Irfan, A. Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by quantum computational methods Computational and Theoretical Chemistry, (1208) 2022. 10.1016/j.comptc.2021.113534 Tighadouini, S.; Roby, O.; Mortada, S.; Lakbaibi, Z.; Radi, S.; Al-Ali, A.; Faouzi, M. E.; Ferbinteanu, M.; Garcia, Y.; AlZaqri, N.; Zarrouk, A.; Warad, I. Crystal structure, physicochemical, DFT, optical, keto-enol tautomerization, docking, and anti-diabetic studies of (Z)-pyrazol beta-keto-enol derivative Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131308 Tkachenko, N. V.; Rublev, P.; Boldyrev, A. I.; Lehn, J. M. Superalkali Coated Rydberg Molecules Frontiers in Chemistry, (10) 2022. 10.3389/fchem.2022.880804 Toader, A. M.; Buta, M. C.; Mischie, A.; Putz, M. V.; Cimpoesu, F. The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin Molecules, (27) 2022. 10.3390/molecules27010045 Torubaev, Y. V.; Skabitsky, I. V.; Anisimov, A. A.; Ananyev, I. V. Long-range supramolecular synthon polymorphism: a case study of two new polymorphic cocrystals of Ph2Te2-1,4-C6F4I2 Crystengcomm, (24): 1442-1452 2022. 10.1039/d1ce01487k Trabelsi, S.; Tlili, M.; Abdelmoulahi, H.; Bouazizi, S.; Nasr, S.; Gonzalez, M. A.; Bellissent-Funel, M. C.; Darpentigny, J. Intermolecular interactions in an equimolar methanol-water mixture: Neutron scattering, DFT, NBO, AIM, and MD investigations Journal of Molecular Liquids, (349) 2022. 10.1016/j.molliq.2021.118131 Tripathi, M. K.; Ramanathan, V. Conformational and structural stability of n and 2-propylthiols: a revisit Rsc Advances, (12): 10336-10344 2022. 10.1039/d2ra01034h Trivedi, R.; Chakraborty, B.; Singh, P. P. Quantum computational study of small bismuth-cobalt nanoalloy clusters Optical and Quantum Electronics, (54) 2022. 10.1007/s11082-022-03790-w Tsubonouchi, Y.; Hayasaka, T.; Wakai, Y.; Mohamed, E. A.; Zahran, Z. N.; Yagi, M. Highly Efficient and Durable Electrocatalysis by a Molecular Catalyst with Long Alkoxyl Chains Immobilized on a Carbon Electrode for Water Oxidation Acs Applied Materials & Interfaces, (14): 15154-15164 2022. 10.1021/acsami.1c24263 Tuncer, Y. G.; Nazir, H.; Gurpinar, K.; Svoboda, I.; Yilmaz, N.; Atakol, O.; Inal, E. K. Synthesis, Structure, Thermal Decomposition and Computational Calculation of Heterodinuclear Ni-II - Zn-II Complexes Acta Chimica Slovenica, (69): 147-156 2022. 10.17344/acsi.2021.7126 Turan, H. T.; Brickel, S.; Meuwly, M. Solvent Effects on the Menshutkin Reaction Journal of Physical Chemistry B, (126): 1951-1961 2022. 10.1021/acs.jpcb.1c09710 Ullah, S.; Sadia, H.; Ullah, F.; Jadoon, T. Inclusive DFT insight into sensing mechanism of cyclotetrapyrole towards lung irritants Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05100-3 Uludag, N.; Serdaroglu, G. An efficient studies on C-2 cyanomethylation of the indole synthesis: The electronic and spectroscopic characterization (FT-IR, NMR, UV-Vis), antioxidant activity, and theoretical calculations Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131416 Uludag, N.; Serdaroglu, G.; Sugumar, P.; Rajkumar, P.; Colak, N.; Ercag, E. Synthesis of thiophene derivatives: Substituent effect, antioxidant activity, cyclic voltammetry, molecular docking, DFT, and TD-DFT calculations Journal of Molecular Structure, (1257) 2022. 10.1016/j.molstruc.2022.132607 Umar, A. R.; Opoku, E. Mechanistic studies on stereoselective domino 4+2 /retro 3+2 / 3+2 cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes Theoretical Chemistry Accounts, (141) 2022. 10.1007/s00214-022-02872-y Unimuke, T. O.; Louis, H.; Emori, W.; Idante, P. S.; Agwamba, E. C.; Nwobodo, I. C.; Wei, K.; Cheng, C. R.; Adalikwu, S. A.; Bassey, V. M.; Anyama, C. A. Spectroscopic and molecular electronic property investigation of 2-phenylpyrimidine-4, 6-diamine via (1) H NMR, UV-vis, FT-Raman, FT-IR, and DFT approach Journal of Molecular Structure, (1263) 2022. 10.1016/j.molstruc.2022.133195 Ura, R.; Tsurusaki, A.; Kamikawa, K. Palladium(II) complexes of bis(diphosphene) with different coordination behaviors Dalton Transactions, (51): 2943-2952 2022. 10.1039/d1dt03806k Usha, C.; Santhakumari, R.; Jayasree, R.; Bhuvaneswari, M.; Sagadevan, S. Growth, NBO, and vibrational studies combined with intramolecular hydrogen bond interaction of L-Valine lead (II) nitrate complex: DFT Journal of Molecular Structure, (1249) 2022. 10.1016/j.molstruc.2021.131570 Usha, R.; Kanagathara, N.; Magesh, M.; Natarajan, Y. Quantum Chemical Computational Elucidation on Thiosemicarbazide 5 - Sulfosalicylate - Semi Organic Single Crystals for Nonlinear Optical Applications Nonlinear Optics Quantum Optics-Concepts in Modern Optics, (56): 109-122 2022. Usharani, D.; Crestoni, M. E.; Fornarini, S. Prevailing charge transfer in the reaction of protonated and neutral nitric oxide: A theoretical and experimental study International Journal of Mass Spectrometry, (471) 2022. 10.1016/j.ijms.2021.116724 Uzun, S.; Demircioglu, Z.; Koc, E.; Ceylan, M. X-ray, DFT (Chemical activity, Charge transfer and Non-linear optical properties) and Spectroscopic Studies on 2-amino-4-(4-bromophenyl)-5,6 H quinoline-3-carbonitrile (I) and 2-amino-4-(2-bromophenyl)-5,6 H quinoline3-carbonitrile (II) Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131318 Vakili, M.; Kheirabadi, R. Insight into the computational modeling and reaction mechanism of the catalytic cycle of benzyldichalcogenide compounds in capture and release of carbon dioxide Molecular Catalysis, (517) 2022. 10.1016/j.mcat.2021.112045 Varadwaj, P. R.; Marques, H. M.; Varadwaj, A.; Yamashita, K. Chalcogen center dot center dot center dot Chalcogen Bonding in Molybdenum Disulfide, Molybdenum Diselenide and Molybdenum Ditelluride Dimers as Prototypes for a Basic Understanding of the Local Interfacial Chemical Bonding Environment in 2D Layered Transition Metal Dichalcogenides Inorganics, (10) 2022. 10.3390/inorganics10010011 Varadwaj, P. R.; Varadwaj, A.; Marques, H. M.; Yamashita, K. Chalcogen Bonding in the Molecular Dimers of WCh(2) (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides International Journal of Molecular Sciences, (23) 2022. 10.3390/ijms23031263 Vasiliu, M.; Edwards, K. C.; Tapu, D.; Castillo, C. E.; Stein, T. H.; Craciun, R.; Arduengo, A. J.; Dixon, D. A. Bond Dissociation Energies of Carbene-Carbene and Carbene-Main Group Adducts Journal of Physical Chemistry A, (126): 2658-2669 2022. 10.1021/acs.jpca.2c00921 Vasiliu, M.; Marshall, M.; Zhu, Z. G.; Bowen, K. H.; Dixon, D. A. Molecular Properties of Thorium Hydrides: Electron Affinities and Thermochemistry Journal of Physical Chemistry A, (126): 2388-2396 2022. 10.1021/acs.jpca.2c01460 Verma, P.; Srivastava, A.; Tandon, P.; Shimpi, M. R. Experimental and Quantum Chemical Studies of Nicotinamide-Oxalic Acid Salt: Hydrogen Bonding, AIM and NBO Analysis Frontiers in Chemistry, (10) 2022. 10.3389/fchem.2022.855132 Verma, P. K.; Gujar, R. B.; Ansari, S. A.; Ali, S. M.; Egberink, R. J. M.; Huskens, J.; Verboom, W.; Mohapatra, P. K. Sequestration of Am3+ and Eu3+ into ionic liquid containing Aza-macrocycle based multiple-diglycolamide ligands: Extraction, complexation, luminescence and DFT studies Journal of Molecular Liquids, (347) 2022. 10.1016/j.molliq.2021.118291 Verma, S.; Verma, A.; Mondal, M.; Monika; Prasad, N. E.; Srivastava, J.; Singh, S.; Verma, J. P.; Saha, S. Drastic influence of amide functionality and alkyl chain length dependent physical, thermal and structural properties of new pyridinium-amide cation based biodegradable room temperature ionic liquids Journal of Molecular Structure, (1250) 2022. 10.1016/j.molstruc.2021.131679 Vidya, V. M.; Pola, S.; Chetti, P. Synthesis and optical properties of mono- and di-substituted 1,3,5-triazines functionalized with thiophene and furan Journal of Molecular Structure, (1254) 2022. 10.1016/j.molstruc.2022.132408 Vincy, C. D.; Tarika, J. D. D.; Dexlin, X. D. D.; Rathika, A.; Beaula, T. J. Exploring the antibacterial activity of 1, 2 diaminoethane hexanedionic acid by spectroscopic, electronic, ELF, LOL, RDG analysis and molecular docking studies using DFT method Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131388 Vlasiou, M.; Pafiti, K. S. DFT Studies and Molecular Dynamics of the Molecular and Electronic Structure of Cu (II) and Zn (II) Complexes with the Symmetric Ligand (Z)-2-((3,5-dimethyl-2H-pyrrol-2-yl) methylene)-3,5-dimethyl-2H-pyrrole Biointerface Research in Applied Chemistry, (12): 5953-5968 2022. 10.33263/briac125.59535968 Wagner, J. P. br 2H-Imidazol-2-oneO-Oxide: A Criegee Intermediate from a sigma(0 )pi(2 )Singlet Ground-State Carbene Journal of the American Chemical Society, (144): 5937-5944 2022. 10.1021/jacs.1c13705 Wandji, B. L. N.; Fouegue, A. D. T.; Nkungli, N. K.; Ntieche, R. A.; Wahabou, A. DFT investigation on the application of pure and doped X12N12 (X = B and Al) fullerene-like nano-cages toward the adsorption of temozolomide Royal Society Open Science, (9) 2022. 10.1098/rsos.211650 Wang, L. D.; Lu, Y. C.; Ma, S. Y.; Lian, Z.; Gu, X. L.; Li, J.; Li, Z. J.; Liu, Q. C. Optimizing CO2 reduction and evolution reaction mediated by o-phenylenediamine toward high performance Li-CO2 battery Electrochimica Acta, (419) 2022. 10.1016/j.electacta.2022.140424 Wang, Z.; Qin, Y. T.; Huang, H. J.; Li, G. B.; Xu, Y.; Jin, P.; Peng, B.; Zhao, Y. J. Solvent Effect on Product Distribution in the Aerobic Autoxidation of 2-Ethylhexanal: Critical Role of Polarity Frontiers in Chemistry, (10) 2022. 10.3389/fchem.2022.855843 Wang, T. F.; Zheng, D. N.; Zhang, Z. K.; Wang, L.; Zhang, J. L. Exploration of catalytic species for highly efficient preparation of quinazoline-2,4(1H,3H)-diones by succinimide-based ionic liquids under atmospheric pressure: Combination of experimental and theoretical study Fuel, (319) 2022. 10.1016/j.fuel.2022.123628 Wang, R. H.; Ding, B. T.; Liang, G. Z. Interaction poses, intermolecular forces, dynamic preferences between flavonoids and maltosyl-betacyclodextrin Journal of Molecular Liquids, (346) 2022. 10.1016/j.molliq.2021.117068 Wang, Y. F.; Huang, J. G.; Wang, Z. J.; Liu, X. X.; Li, J.; Li, Z. R. Superalkali-alkalide ion pairs (delta+)(M-HMHC)-M ' (delta -) (M, M ' = Li, Na and K) serving as highperformance NLO molecular materials Journal of Molecular Liquids, (349) 2022. 10.1016/j.molliq.2021.118101 Wang, Y. Quantitative Resonance Theory Based on the Clar Sextet Model Journal of Physical Chemistry A, (126): 164-176 2022. 10.1021/acs.jpca.1c08661 Wang, Z. W.; Ge, Q. Y.; Mao, R. F.; Qi, J. Y. Theoretical Study on the Structure and Spectral Properties of Several Classical and Non-Classical C-76 Isomers and Their Newly Synthesized Derivatives Journal of Physical Chemistry A, (126): 742-751 2022. 10.1021/acs.jpca.1c09978 Wang, M.; Lv, C. D.; Hu, C. W.; Su, Z. S. Origin of enantioselectivity and product-distribution control in isocyanide-based multicomponent reaction catalysed by chiral N, N'-dioxide-Mg(II) complex Molecular Catalysis, (524) 2022. 10.1016/j.mcat.2022.112277 Wang, F.; Ji, X. Y.; Ying, F.; Zhang, J. T.; Zhao, C. Y.; Xie, J. Computational Studies of Coinage Metal Anion M- + CH3X (X = F, Cl, Br, I) Reactions in Gas Phase Molecules, (27) 2022. 10.3390/molecules27010307 Wang, N.; Fan, L. W.; Zhang, J.; Gu, Q. S.; Lin, J. S.; Chen, G. Q.; Liu, X. Y.; Yu, P. Y. Chiral N-triflylphosphoramide-catalyzed asymmetric hydroamination of unactivated alkenes: a hetero-ene reaction mechanism Organic Chemistry Frontiers, (9): 1649-1661 2022. 10.1039/d1qo01874d Wang, Z. H.; Cheng, J. H.; Ding, W. J.; Wang, D. Q. C(sp(3))-H Amination Catalyzed by Ir(Me)-Porphyrin: A Computational Study Organometallics, (41): 569-580 2022. 10.1021/acs.organomet.1c00668 Wang, Y. J.; Feng, L. Y.; Yan, M.; Miao, C. Q.; Feng, S. Q.; Zhai, H. J. The unique sandwich K6Be2B6H6 cluster with a real borozene B6H6 core Rsc Advances, (12): 8617-8623 2022. 10.1039/d2ra00692h Wang, S.; Sears, J. D.; Moore, C. E.; Rheingold, A. L.; Neidig, M. L.; Figueroa, J. S. Side-on coordination of diphosphorus to a mononuclear iron center Science, (375): 1393-+ 2022. 10.1126/science.abn7100 Wang, Z.; Xu, Y. G.; Li, W. Q.; Lu, T.; Feng, G. Conformations and structures of 1,4-pentadien-3-ol and its water complex characterized by rotational spectroscopy Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, (267) 2022. 10.1016/j.saa.2021.120589 Wang, K.; Lu, S. J.; Zhang, C. B. B6C8 and its anion: a planar dodecagon reinforced by the central strong B-B single bond and aromaticity Theoretical Chemistry Accounts, (141) 2022. 10.1007/s00214-022-02885-7 Wei, S. M.; Azari, A.; Saedi, L. Novel heteroborospherene as drug delivery systems for favipiravir drug: Ab-initio study Chemical Physics Letters, (796) 2022. 10.1016/j.cplett.2022.139552 Wei, K.; Louis, H.; Emori, W.; Idante, P. S. S.; Agwamba, E. C. C.; Cheng, C. R.; Eno, E. A. A.; Unimuke, T. O. O. Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations Journal of Molecular Structure, (1260) 2022. 10.1016/j.molstruc.2022.132795 Wei, J. Y.; Kahlal, S.; Halet, J. F.; Saillard, J. Y.; Munoz-Castro, A. Insight Into the Stability and Electronic and Optical Properties of N-Heterocyclic Carbene Analogues of Halogen/Phosphine-Protected Au-13 Superatomic Clusters Journal of Physical Chemistry A, (126): 536-545 2022. 10.1021/acs.jpca.1c09084 Wei, J. Y.; Marchal, R.; Astruc, D.; Kahlal, S.; Halet, J. F.; Saillard, J. Y. Looking at platinum carbonyl nanoclusters as superatoms Nanoscale, (14): 3946-3957 2022. 10.1039/d1nr08216g Weinhold, F. Anti-Electrostatic Pi-Hole Bonding: How Covalency Conquers Coulombics Molecules, (27) 2022. 10.3390/molecules27020377 Weng, P. M.; Yan, X. S.; Cao, J. L.; Li, Z.; Jiang, Y. B. Intramolecular chalcogen bonding to tune the molecular conformation of helical building blocks for a supramolecular helix Chemical Communications, (58): 6461-6464 2022. 10.1039/d2cc01615j Wieczorkiewicz, P. A.; Szatylowicz, H.; Krygowski, T. M. Energetic and Geometric Characteristics of Substituents, Part 3: The Case of NO2 and NH2 Groups in Their Mono-Substituted Derivatives of Six-Membered Heterocycles Symmetry-Basel, (14) 2022. 10.3390/sym14010145 Willington, D.; Sindhusha, S.; Joema, S. E.; Robert, H. M. Experimental and theoretical approaches of nonlinear optical active 4-aminopyridinium hydrogen maleate single crystal for laser assisted opto-electronic applications Journal of Crystal Growth, (589) 2022. 10.1016/j.jcrysgro.2022.126686 Withanage, K. P. K.; Sharkas, K.; Johnson, J. K.; Perdew, J. P.; Peralta, J. E.; Jackson, K. A. Fermi-Lowdin orbital self-interaction correction of adsorption energies on transition metal ions Journal of Chemical Physics, (156) 2022. 10.1063/5.0078970 Wojtkowiak, K.; Jezierska, A.; Panek, J. J. Revealing Intra- and Intermolecular Interactions Determining Physico-Chemical Features of Selected Quinolone Carboxylic Acid Derivatives Molecules, (27) 2022. 10.3390/molecules27072299 Wolinski, P.; Kacka-Zych, A.; Mirostaw, B.; Wielgus, E.; Olszewska, A.; Jasinski, R. Green, one-pot synthesis of 1,2-oxazine-type herbicides via non-catalyzed Hetero Diels-Alder reactions comprising (2E)-3-aryl-2-nitroprop-2-enenitriles Journal of Cleaner Production, (356) 2022. 10.1016/j.jclepro.2022.131878 Wu, J. Y.; Yan, H.; Chen, H.; Jin, Y. X.; Zhong, A. G.; Wang, Z. X.; Dai, G. L. Three types of noncovalent interactions studied between pyrazine and XF Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-021-05012-8 Wu, Q. M.; Zheng, Z. P.; Ye, W. J.; Guo, Q.; Liao, T. H.; Yang, D.; Zhao, C. S.; Liao, W. K.; Chai, H. F.; Zhou, Z. X. Synthesis, crystal and molecular structure, vibrational spectroscopic, DFT and molecular docking of 4-(2chlorobenzyl)-1-(4-hydroxy-3-((4-hydroxypiperidin-1-yl) methyl-5-methoxyphenyl)- 1,2,4 triazolo 4,3-a quinazolin-5(4H)-one Journal of Molecular Structure, (1247) 2022. 10.1016/j.molstruc.2021.131367 Wu, X. Y.; Zhang, S. W.; Xie, J. Investigating the competing E2 and S(N)2 mechanisms for the microsolvated HO- (H2O)(n=0-4) + CH3CH2X (X = Cl, Br, I) reactions Physical Chemistry Chemical Physics, (24): 12993-13005 2022. 10.1039/d1cp04010c Xi, S. G.; Li, Q. Y.; Hu, Y. F.; Yuan, Y. Q.; Zhao, Y. R.; Yuan, J. J.; Li, M. C.; Yang, Y. J. Probing structural and electronic properties of divalent metal Mg n+1 and SrMg n (n=2-12) clusters and their anions Chinese Physics B, (31) 2022. 10.1088/1674-1056/ac04aa Xi, H. W.; Bedoura, S.; Sk, M. A.; Lim, K. H. Mono-, di-, tri- and tetra-silacyclobutenes: Strain energy, hyperconjugation and ring-opening reaction Polyhedron, (211) 2022. 10.1016/j.poly.2021.115538 Xiao, W. M.; Yu, J.; Xin, J. F.; Jin, R. F.; Ma, N. N.; Liu, Y. H. Theoretical Study on Nonlinear Optical Properties of M-3-Phenalenyl and M3O-Phenalenyl (M = Li, Na, K) Molecules Russian Journal of Physical Chemistry A, (96): S95-S100 2022. 10.1134/s0036024422140291 Xie, X. H.; Xu, T. T.; Fu, Y. W.; Zhao, X. H.; Zhao, X. W. The effects of electronic structures of two non-fullerene systems on their photovoltaic performances Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05163-2 Xu, W. J.; Long, J.; Liu, J.; Luo, H.; Duan, H. R.; Zhang, Y. P.; Li, J. C.; Qi, X. J.; Chu, L. Y. A novel porous polyimide membrane with ultrahigh chemical stability for application in vanadium redox flow battery Chemical Engineering Journal, (428) 2022. 10.1016/j.cej.2021.131203 Xu, J. H.; Ma, X. X.; Liu, C. B.; Zhang, D. J. Density Functional Theory Study of Gold-Catalyzed 1,2-Diarylation of Alkenes: pi-Activation versus Migratory Insertion Mechanisms Journal of Organic Chemistry, (87): 4078-4087 2022. 10.1021/acs.joc.1c02861 Xue, D. M.; Chen, Z. R.; Liu, J. Y.; Wu, D.; Li, Z. R.; Li, Y. High electron affinity triggered by lithium coordination: quasi-chalcogen properties of Li2Sn8Be Physical Chemistry Chemical Physics, (24): 10611-10621 2022. 10.1039/d2cp00967f Yadav, B.; Srivastav, G.; Yadav, R. A.; Yadav, R. K. Experimental Raman, FTIR and UV-vis spectra, DFT studies of molecular structures and barrier heights, thermodynamic functions and bioactivity of kaempferol Journal of Molecular Structure, (1258) 2022. 10.1016/j.molstruc.2022.132637 Yadav, A.; Dindorkar, S. S.; Ramisetti, S. B. Adsorption behaviour of boron nitride nanosheets towards the positive, negative and the neutral antibiotics: Insights from first principle studies Journal of Water Process Engineering, (46) 2022. 10.1016/j.jwpe.2021.102555 Yakimov, A. V.; Sushkevich, V. L.; van Bokhoven, J. A.; Coperet, C. Probing Acid Sites in MOR Zeolite Using Low-Temperature C-13 Solid-State NMR Spectroscopy of Adsorbed Carbon Monoxide Journal of Physical Chemistry C, (126): 3681-3687 2022. 10.1021/acs.jpcc.1c10026 Yan, S. T.; Xu, H. G.; Xu, X. L.; Zheng, W. J. Anion photoelectron spectroscopy and theoretical calculations of Cu4On-/0 (n=1-4): Identification of stable quasi-square structure for Cu4O4 Journal of Chemical Physics, (156) 2022. 10.1063/5.0078415 Yan, Y. R.; Wei, Z. Ca2C MXene monolayer as a superior material for detection of toxic pnictogen hydrides Materials Chemistry and Physics, (281) 2022. 10.1016/j.matchemphys.2022.125869 Yang, X. P.; Li, H. X.; Zuo, G. F.; Quan, Z. J.; Li, Z. F. The structure and spectroscopic properties of the metallophilic Pt/Pd complexes based on pyridine/pyrazol ligands: A computational investigation Inorganica Chimica Acta, (529) 2022. 10.1016/j.ica.2021.120663 Yang, B.; Xu, X. L.; Zheng, W. J.; Xu, H. G. Structural Evolution and Bonding Properties of Cr2Sin- (n=1-12) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations Journal of Physical Chemistry A, (126): 1182-1193 2022. 10.1021/acs.jpca.1c10810 Yang, Y. X.; Zheng, W. R.; Ren, L. F.; Xu, X. F. A theoretical study on the proton affinity of sulfur ylides New Journal of Chemistry, (46): 7910-7921 2022. 10.1039/d2nj00948j Yang, X.; Chin, R. M.; Hall, M. B. Protonating metal-metal bonds: Changing the metal-metal interaction from bonding, to nonbonding, and to antibonding Polyhedron, (212) 2022. 10.1016/j.poly.2021.115585 Yang, T. L.; Sheong, F. K.; Lin, Z. Y. Understanding of Co(I)-Catalyzed Hydrogenation of C = C and C = O Substrates Topics in Catalysis, (65): 472-480 2022. 10.1007/s11244-021-01481-6 Yao, C. C.; Xiang, F.; Xu, Z. Y. Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05054-6 Yaqoob, J.; Mahmood, T.; Ayub, K.; Tabassum, S.; Khan, A. F.; Perveen, S.; Yang, J. C.; Gilani, M. A. Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals doping: a DFT insight European Physical Journal Plus, (137) 2022. 10.1140/epjp/s13360-022-02418-y Yaremenko, I. A.; Belyakova, Y. Y.; Radulov, P. S.; Novikov, R. A.; Medvedev, M. G.; Krivoshchapov, N. V.; Korlyukov, A. A.; Alabugin, I. V.; Terent'ev, A. O. Inverse alpha-Effect as the Ariadne's Thread on the Way to Tricyclic Aminoperoxides: Avoiding Thermodynamic Traps in the Labyrinth of Possibilities Journal of the American Chemical Society, (144): 7264-7282 2022. 10.1021/jacs.2c00406 Ye, Z. R.; Wu, Q. Y.; Wang, C. Z.; Lan, J. H.; Chai, Z. F.; Wang, H. Q.; Shi, W. Q. Theoretical Insights into the Selective Separation of Am(III)/Eu(III)Using Hydrophilic Triazolyl-Based Ligands br Inorganic Chemistry, (61): 6110-6119 2022. 10.1021/acs.inorgchem.2c00232 Yedase, G. S.; Jha, A. K.; Yatham, V. R. Visible-Light Enabled C(sp(3))-C(sp(2)) Cross-Electrophile Coupling via Synergistic Halogen-Atom Transfer (XAT) and Nickel Catalysis Journal of Organic Chemistry, (87): 5442-5450 2022. 10.1021/acs.joc.2c00251 Yeddu, S. P.; Thangaiyan, P.; Veeraiah, A.; Vijay, D.; Srikanth, K. E.; Irfan, A.; Thomas, R. Vibrational Spectral Studies, Quantum Mechanical Properties, and Biological Activity Prediction and Inclusion Molecular Self-Assembly Formation of N-N'- Dimethylethylene Urea Biointerface Research in Applied Chemistry, (12): 3996-4017 2022. 10.33263/briac123.39964017 Yi, X. G.; Wang, Y. F.; Zhang, H. R.; Cai, J. H.; Liu, X. X.; Li, J.; Wang, Z. J.; Bai, F. Q.; Li, Z. R. Can a molecular switch exist in both superalkali electride and superalkalide forms? Physical Chemistry Chemical Physics, (24): 5690-5699 2022. 10.1039/d1cp05657c Yildiko, U.; Tanriverdi, A. A. Synthesis and characterization of pyromellitic dianhydride based sulfonated polyimide: Survey of structure properties with DFT and QTAIM Journal of Polymer Research, (29) 2022. 10.1007/s10965-021-02872-9 Yildirim, E.; Goh, S. S.; Luo, H. K.; Jin, H. M.; Wu, G.; Tan, T. L.; Wong, Z. M.; Xu, J. W.; Yang, S. W. A Dual-Surface Mechanism of Oxidant-Free Pyrrole Polymerization in the Two-Dimensional Titanium Carbide (MXene) Interlayer Nanospace Journal of Physical Chemistry C, (126): 1316-1325 2022. 10.1021/acs.jpcc.1c08231 Yogeswari, B.; Tamilselvan, K. S.; Thanikaikarasan, S.; Lal, N. D.; Anandaram, H.; Madhusudhanan, J.; Karthik, R.; Batu, A. Quantum Density Functional Theory Studies on Additive Hydration of Tuftsin Tetrapeptide Journal of Nanomaterials, (2022) 2022. 10.1155/2022/2830708 Yoshida, T.; Shabana, A.; Zhang, H. T.; Izuogu, D. C.; Sato, T.; Fuku, K.; Abe, H.; Horii, Y.; Cosquer, G.; Hoshino, N.; Akutagawa, T.; Thom, A. J. W.; Takaishi, S.; Yamashita, M. Insight into the Gd-Pt Bond: Slow Magnetic Relaxation of a Heterometallic Gd-Pt Complex Bulletin of the Chemical Society of Japan, (95): 513-521 2022. 10.1246/bcsj.20210429 Yu, G. F.; Xie, Y. B.; Ge, Q. F.; Dai, Q.; Xu, J.; Cao, H. B. Mechanism of ozone adsorption and activation on B-, N-, P-, and Si-doped graphene: A DFT study Chemical Engineering Journal, (430) 2022. 10.1016/j.cej.2021.133114 Yu, X. R.; Shang, C. J.; Cao, Y. J.; Cui, J. G.; Sun, C. F. A DFT/TD-DFT Study on the ESIPT-Type Flavonoid Derivatives with High Emission Intensity Materials, (15) 2022. 10.3390/ma15082896 Yuan, S. H.; Yang, Z. G.; Shang, C. J.; Yang, D. Y.; Wang, Y. X.; Qi, H. F.; Sun, C. F.; Wang, L. L.; Zhao, X. H. A DFT study on the structure activity relationship of the natural xanthotoxin-based pharmaceutical cocrystals Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05152-5 Yumura, T.; Fukuura, S.; Miki, R. Roles of Carbon Nanotube Confinement in Enhancing Second-Order Nonlinear Optical Properties of Triiodobenzene Aggregates Journal of Physical Chemistry C, (126): 365-377 2022. 10.1021/acs.jpcc.1c08718 Zanella, B. S.; Jones, S. B.; Lee, H. S.; Hancock, R. D. Evidence for Participation of 4f and 5d Orbitals in Lanthanide Metal-Ligand Bonding and That Y(III) Has Less of This Complex-Stabilizing Ability. A Thermodynamic, Spectroscopic, and DFT Study of Their Complexation by the Nitrogen Donor Ligand TPEN Inorganic Chemistry, (61): 4627-4638 2022. 10.1021/acs.inorgchem.1c03443 Zhabanov, Y. A.; Giricheva, N. I.; Islyaikin, M. K. Structural Particularities of Monodeprotonated Hemihexaphyrazine Complexes with Y, La, and Lu according to Quantum Chemical Calculations Russian Journal of Inorganic Chemistry, (67): 350-361 2022. 10.1134/s0036023622030172 Zhang, Z.; Du, Y. K.; Hou, G. L.; Gao, H. Photoionization Spectroscopic and Theoretical Study on the Molecular Structures of cis- and trans-3Chlorothioanisole Acs Omega, (7): 8456-8465 2022. 10.1021/acsomega.1c06003 Zhang, Y. Y.; Wang, C.; Li, G.; Zang, X. Y.; Yu, Y.; Hu, H. S.; Yang, J. Y.; Zhang, W.; Dai, D. X.; Wu, G. R.; Jiang, L.; Yang, X. M.; Li, J. Infrared spectroscopic signature of the structural diversity of the water heptamer Cell Reports Physical Science, (3) 2022. 10.1016/j.xcrp.2022.100748 Zhang, L.; Liu, Y.; Zhou, Y. Z. A Computational Study on Cycloaddition Reactions between Isatin Azomethine Imine and in situ Generated Azaoxyallyl Cation Chemistryselect, (7) 2022. 10.1002/slct.202104059 Zhang, B.; Deng, W.; Xu, Z. Y. Mechanism of Ligand-Controlled Chemoselectivity-Switchable Ni-Catalyzed C-N Cross-Coupling of Amine Chemistryselect, (7) 2022. 10.1002/slct.202103723 Zhang, W. Q.; Tkachenko, N. V.; Qiao, L.; Boldyrev, A. I.; Sun, Z. M. Synthesis and Structure of Binary Copper/Silver-Arsenic Clusters Derived from Zintl Ion As-7(3-) Chinese Journal of Chemistry, (40): 65-70 2022. 10.1002/cjoc.202100682 Zhang, Y.; Wang, W. Z. Origin of the unexpected attractive interactions between positive sigma-holes and positive pi-lumps Computational and Theoretical Chemistry, (1213) 2022. 10.1016/j.comptc.2022.113736 Zhang, W. J.; Wang, C.; Wang, K.; Zhang, P.; Hu, S. X. The stability and chemical bonding of a series tridentate ligand-actinyl complexes: AnO(2)(L)(2) (2+) (An: U and Am) Journal of Molecular Liquids, (358) 2022. 10.1016/j.molliq.2022.119118 Zhang, Y. Y.; Zhang, L. B.; Zhang, D. L.; Li, Y. C.; Liu, S.; Yang, B.; Gan, C. Y. The interaction between H and CH3 of adsorption on the diamond (100)-2 x 1 surface based on DFT Calculations Journal of Molecular Modeling, (28) 2022. 10.1007/s00894-022-05119-6 Zhang, Y.; Yang, Y. S.; Xue, Y. Elucidating the mechanism and reactivity of the reaction between the donor-acceptor-acceptor 1,3-bisdiazo compound and cinnamyl alcohol catalyzed by Rh-2(OAc)(4): a DFT study New Journal of Chemistry, (46): 4179-4188 2022. 10.1039/d1nj05542a Zhang, Z. F.; Su, M. D. Theoretical investigations in the reactions of group 15 analogues of the monocationic five-membered Nheterocyclic carbenes: interplay of electrophilicity, basicity, and aromaticity governing the reactivity New Journal of Chemistry, (46): 642-653 2022. 10.1039/d1nj04631d Zhang, H.; Xiong, W.; Lu, J. C.; Cai, J. M. Magnetic Properties and Engineering of Nanographene in Ultra?High Vacuum Progress in Chemistry, (34): 557-567 2022. 10.7536/pc210616 Zhang, X. Y.; Shi, X.; Deng, M.; Wang, Y.; Ning, P.; Tang, L. H.; Ning, Z. Y. Stability study of the As(V)-Fe(III) oxyhydroxide coprecipitate over a broad pH range: Characteristics and mechanism Science of the Total Environment, (806) 2022. 10.1016/j.scitotenv.2021.150794 Zhao, R. H.; Zhang, B. B.; Liu, Z. Y.; Cheng, G. J.; Wang, Z. X. DFT Mechanistic Insights into Aldehyde Deformylations with Biomimetic Metal-Dioxygen Complexes: Distinct Mechanisms and Reaction Rules Jacs Au, (2): 745-761 2022. 10.1021/jacsau.2c00014 Zhao, J. M.; Liu, X. D.; Zhang, Y.; Xue, Y. Exploring the Effects of Water on the Mechanism of the Catalyst-Free Reaction between Isatin and 3-Methyl2-pyrazolin-5-one from the Mixed Implicit/Explicit Multiple Types of Water Clusters Journal of Physical Chemistry B, (126): 249-261 2022. 10.1021/acs.jpcb.1c08636 Zhao, Y.; Liu, Q. X.; Xing, J. P.; Jiang, X.; Zhao, J. J. FeSi2: a two-dimensional ferromagnet containing planar hexacoordinate Fe atoms Nanoscale Advances, (4): 600-607 2022. 10.1039/d1na00772f Zhao, L. Q.; Guo, J. C.; Zhai, H. J. Ternary 14-electron XB2Be2 (X = Si, Ge, Sn, Pb) clusters: a planar tetracoordinate silicon (ptSi) system and its ptGe/Sn/Pb congeners Physical Chemistry Chemical Physics, (24): 7068-7076 2022. 10.1039/d1cp05226h Zheng, Y.; Yang, Q.; Herbers, S.; Cheng, W. Y.; Jiang, Z. M.; Wang, H.; Xu, X. F.; Bloino, J.; Gou, Q. Modulation of pi character upon complexation captured by molecular rotation spectra Physical Chemistry Chemical Physics, (24): 10928-10932 2022. 10.1039/d2cp01321e Zhou, M.; Wang, H. F. Optimally Selecting Photo- and Electrocatalysis to Facilitate CH4 Activation on TiO2(110) Surface: Localized Photoexcitation versus Global Electric-Field Polarization Jacs Au, (2): 188-196 2022. 10.1021/jacsau.1c00466 Zhu, B. C.; Deng, P. J.; Guo, J.; Kang, W. B. Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMgn (n=2-12) Nanoclusters: DFT Study Frontiers in Chemistry, (10) 2022. 10.3389/fchem.2022.870985 Zhu, Z. G.; Marshall, M.; Bowen, K. H.; Peterson, K. A. ThAu2-, ThAu2O-, and ThAuOH- anions: Photoelectron spectroscopic and theoretical characterization Journal of Chemical Physics, (156) 2022. 10.1063/5.0079795 Zhu, B. F.; Jiang, J. J.; Lu, B.; Li, X. L.; Zeng, X. Q. Fluoromethylsulfinyl radicals: spectroscopic characterization and photoisomerization via intramolecular hydrogen shift Physical Chemistry Chemical Physics, (24): 8881-8889 2022. 10.1039/d1cp05556a Zohrevandi, M.; Abdolmaleki, S.; Ghadermazi, M.; Gholiee, Y.; Aliabadi, A.; Motieiyan, E.; Hakimi, M.; Marabello, D. Synthesis, characterization, crystallographic structure, theoretical studies, and in vitro cytotoxicity assessment of two Gd(III) and Ce(IV) complexes containing pyridine-2,6-dicarboxylate Polyhedron, (211) 2022. 10.1016/j.poly.2021.115561 Zondlo, N. J. Solvation stabilizes intercarbonyl n ->pi* interactions and polyproline II helix Physical Chemistry Chemical Physics, (24): 13571-13586 2022. 10.1039/d2cp00857b