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Theoretical and Computational Chemistry

Working Paper

MolBar: A Molecular Identifier for Inorganic and Organic Molecules with Full Support of Stereoisomerism

Nils van Staalduinen, Christoph Bannwarth

Version 2 posted 01 July 2024

642

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Tensor Train Optimization for Conformational Sampling of Organic Molecules

Christopher Zurek, Ruslan A. Mallaev, Alexander Paul, Nils van Staalduinen, Philipp Pracht, Roman Ellerbrock, Christoph Bannwarth

Version 1 posted 27 September 2024

526

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Theoretical and Computational Chemistry

Working Paper

Combining low-cost electronic structure theory and low-cost parallel computing architecture

Pit Steinbach, Christoph Bannwarth

Version 1 posted 14 December 2023

176

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Theoretical and Computational Chemistry

Working Paper

Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory: A Highly Efficient Electronic Structure Method Incorporating Dynamic and Static Correlation

Christoph Bannwarth, Jimmy K. Yu, Edward G. Hohenstein, Todd J. Martínez

Version 2 posted 18 June 2020

1,222

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Theoretical and Computational Chemistry

Working Paper

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

3,161

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1

Citations

Materials Chemistry

Working Paper

Hot Exciplexes in U-Shaped TADF Molecules with Emission from Locally Excited States

A. Lennart Schleper, Kenichi Goushi, Christoph Bannwarth, Bastian Haehnle, Philipp Welscher, Chihaya Adachi, Alexander Kuehne

Version 2 posted 11 August 2021

694

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Theoretical and Computational Chemistry

Working Paper

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

3,347

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3

Citations

Materials Chemistry

Working Paper

On the Effect of Donor Strength on the Photoluminescence Performance in Mono-substituted N-Donor Triarylmethyl Radicals

Mona Arnold, Lars Ross, Philipp Thielert, Francisca de Almeida Neno Bartley, Julia Zolg, Florian Bartsch, Ludwig Kibler, Sabine Richert, Christoph Bannwarth, Alexander Kühne

Version 3 posted 20 February 2024

721

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Refine Search

8 results in Christoph Bannwarth in Authors: Christoph Bannwarth

MolBar: A Molecular Identifier for Inorganic and Organic Molecules with Full Support of Stereoisomerism

Tensor Train Optimization for Conformational Sampling of Organic Molecules

Combining low-cost electronic structure theory and low-cost parallel computing architecture

Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory: A Highly Efficient Electronic Structure Method Incorporating Dynamic and Static Correlation

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

Hot Exciplexes in U-Shaped TADF Molecules with Emission from Locally Excited States

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

On the Effect of Donor Strength on the Photoluminescence Performance in Mono-substituted N-Donor Triarylmethyl Radicals

8 results in Authors: Christoph Bannwarth