Christoph Bannwarth

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Christoph Bannwarth, Sebastian Ehlert, Stefan Grimme · Journal of Chemical Theory and Computation · 2019 · 3.9K citations · Full text

Engineering, Computational Chemistry, Chemistry +18

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (<i>Z</i> = 1–86)

Stefan Grimme, Christoph Bannwarth, Philip Shushkov · Journal of Chemical Theory and Computation · 2017 · 1.8K citations

All Spd-block Elements, Large Molecular Systems, Engineering +15

A generally applicable atomic-charge dependent London dispersion correction

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen et al. · The Journal of Chemical Physics · 2019 · 1.7K citations

D4 Model, Engineering, London Dispersion Interactions +16

Extended <scp>tight‐binding</scp> quantum chemistry methods

Christoph Bannwarth, Eike Caldeweyher, Sebastian Ehlert et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2020 · 1.4K citations · Full text

Electron Density, Molecular Dynamics, Engineering +13

Extension of the D3 dispersion coefficient model

Eike Caldeweyher, Christoph Bannwarth, Stefan Grimme · The Journal of Chemical Physics · 2017 · 1.3K citations

Engineering, Computational Chemistry, Chemistry +18