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3 results in Authors: Christopher Grimm

Theoretical and Computational Chemistry

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

Version 2 posted 19 November 2018

3,269

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1

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Theoretical and Computational Chemistry

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth, Stefan Grimme

Version 2 posted 25 January 2019

3,426

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3

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Data-Driven Construction of an Imine Reductase Library Capable of Broad-Scope Reductive Amination at Equimolar Substrate Concentrations

Sarah A. Berger, Christopher Grimm, Marco Cespugli, Andreas Krassnigg, Tobias Schopper, Irene Marzuoli, Isabel Oroz-Guinea, Stephan Vrabl, Lukas Roemer, Melanie A. Weber, Fabian M. Kulier, Yuliya Orel, Bettina M. Nestl, Christian C. Gruber, Georg Steinkellner, Serena Bisagni, Francis Gosselin, Hans Iding, Kurt Puentener, Dennis Wetzl, Wolfgang Kroutil, Joerg H. Schrittwieser

Version 1 posted 18 December 2024

170

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