👤 Stefan Grimme

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g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)

Thomas Froitzheim, Marcel Müller, Andreas Hansen +1 more · 2025 · · added 2026-04-22
no PDF DOI: 10.26434/chemrxiv-2025-bjxvt 📎 SI
computational chemistry electronic structure electronic structure method extended tight-binding quantum chemistry theoretical chemistry tight-binding xtb