Sebastian Ehlert

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 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

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng et al. · The Journal of Chemical Physics · 2021 · 1.3K citations · Full text

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B. Hourahine, Bálint Aradi, Volker Blüm et al. · The Journal of Chemical Physics · 2020 · 1.1K citations · Full text

Quantum Dynamic, Engineering, Material Simulation +21