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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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Physical Chemistry

Working Paper

Predicting Elemental Boiling Points from First Principles

Jan-Michael Mewes, Odile Smits

Version 4 posted 11 September 2020

1,182

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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

Citations

Physical Chemistry

Working Paper

Benchmarking Charge-Transfer Excited States in TADF Emitters: ∆DFT outperforms TD-DFT for Emission Energies

Thomas Froitzheim, Lukas Kunze, Stefan Grimme, John Herbert, Jan-Michael Mewes

Version 1 posted 20 May 2024

612

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Either accurate singlet-triplet gaps or excited-state structures: Testing and understanding the performance of TD-DFT for TADF emitters

Thomas Froitzheim, Stefan Grimme, Jan-Michael Mewes

Version 1 posted 06 September 2022

723

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Theoretical and Computational Chemistry

Review

Best Practice DFT Protocols for Basic Molecular Computational Chemistry

Markus Bursch, Jan-Michael Mewes, Andreas Hansen, Stefan Grimme

Version 2 posted 28 June 2022

8,796

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3

Citations

Theoretical and Computational Chemistry

Working Paper

r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

Stefan Grimme, Andreas Hansen, Sebastian Ehlert, Jan-Michael Mewes

Version 2 posted 15 December 2020

2,823

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7 results in Jan-Michael Mewes in Authors: Jan-Michael Mewes

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

Predicting Elemental Boiling Points from First Principles

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

Benchmarking Charge-Transfer Excited States in TADF Emitters: ∆DFT outperforms TD-DFT for Emission Energies

Either accurate singlet-triplet gaps or excited-state structures: Testing and understanding the performance of TD-DFT for TADF emitters

Best Practice DFT Protocols for Basic Molecular Computational Chemistry

r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

7 results in Authors: Jan-Michael Mewes