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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

752

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1

Citations

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

737

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1

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

3,305

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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

1,199

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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

9,590

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4

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

799

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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

1,319

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Theoretical and Computational Chemistry

Working Paper

Mind the Gaps: What the STGABS27 Set Can Teach About Second Order Excited State Methods, Solvent Models, and Charge Transfer

Thomas Froitzheim, Christoph Hättig, Jan-Michael Mewes

Version 1 posted 10 June 2025

125

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Theoretical and Computational Chemistry

Working Paper

On the Performance of DFT/MRCI for Singlet–Triplet Gaps and Emission Energies of Thermally Activated Delayed Fluorescence Molecules

Mike Pauls, Thomas Froitzheim, Alexei Torgashov, Jan-Michael Mewes, Stefan Grimme, Christoph Bannwarth

Version 1 posted 26 May 2025

252

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

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

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

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

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

Best Practice DFT Protocols for Basic Molecular Computational Chemistry

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

Predicting Elemental Boiling Points from First Principles

Mind the Gaps: What the STGABS27 Set Can Teach About Second Order Excited State Methods, Solvent Models, and Charge Transfer

On the Performance of DFT/MRCI for Singlet–Triplet Gaps and Emission Energies of Thermally Activated Delayed Fluorescence Molecules

9 results in Authors: Jan-Michael Mewes