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The Role of Temperature and Adsorbate on Negative Gas Adsorption in the Mesoporous Metal-Organic Framework DUT-49

Simon Krause, Jack D. Evans, Volodymyr Bon, Irena Senkovska, François-Xavier Coudert, Daniel D. Többens, Dirk Wallacher, Nico Grimm, Stefan Kaskel

Version 1 posted 28 January 2020

531

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1

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Theoretical and Computational Chemistry

Working Paper

∆DFT predicts inverted singlet-triplet gaps with chemical accuracy at a fraction of the cost of wavefunction-based approaches

Lukas Kunze, Thomas Froitzheim, Andreas Hansen, Stefan Grimme, Jan-Michael Mewes

Version 1 posted 03 June 2024

620

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1

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Materials Chemistry

Working Paper

Charge Transfer and Recombination Pathways through Fullerene Guests in Porphyrin-based MOFs

Alison Arissa, Thomas Rose, Noemi Leick, Stefan Grimme, Justin Johnson, Jenny Lockard

Version 1 posted 20 December 2024

68

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Theoretical and Computational Chemistry

Working Paper

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Stefan Grimme

Version 1 posted 01 February 2019

1,473

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Theoretical and Computational Chemistry

Working Paper

A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules

Philipp Pracht, Eike Caldeweyher, Sebastian Ehlert, Stefan Grimme

Version 1 posted 27 June 2019

3,185

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58

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Theoretical and Computational Chemistry

Working Paper

Benchmarking London dispersion corrected density functional theory for noncovalent ion-pi interactions

Sebastian Spicher, Eike Caldeweyher, Andreas Hansen, Stefan Grimme

Version 3 posted 03 May 2021

1,023

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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

3,269

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1

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Theoretical and Computational Chemistry

Working Paper

A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

Sebastian Ehlert, Marcel Stahn, Sebastian Spicher, Stefan Grimme

Version 1 posted 10 May 2021

1,422

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1

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Physical Chemistry

Working Paper

Massive Pressure Amplification by Stimulated Contraction of Mesoporous Frameworks

Volodymyr Bon, Simon Krause, Irena Senkovska, Nico Grimm, Dirk Wallacher, Daniel D. Többens, Stefan Kaskel

Version 3 posted 13 January 2021

453

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Theoretical and Computational Chemistry

Working Paper

Extension and Evaluation of the D4 London Dispersion Model for Periodic Systems

Eike Caldeweyher, Jan-Michael Mewes, Sebastian Ehlert, Stefan Grimme

Version 1 posted 25 November 2019

1,079

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30 results in Stefan Grimme in Authors: Stefan Grimme

The Role of Temperature and Adsorbate on Negative Gas Adsorption in the Mesoporous Metal-Organic Framework DUT-49

∆DFT predicts inverted singlet-triplet gaps with chemical accuracy at a fraction of the cost of wavefunction-based approaches

Charge Transfer and Recombination Pathways through Fullerene Guests in Porphyrin-based MOFs

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules

Benchmarking London dispersion corrected density functional theory for noncovalent ion-pi interactions

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

A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

Massive Pressure Amplification by Stimulated Contraction of Mesoporous Frameworks

Extension and Evaluation of the D4 London Dispersion Model for Periodic Systems

30 results in Authors: Stefan Grimme