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5 results in Authors: Thomas Froitzheim

Theoretical and Computational Chemistry

∆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

685

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1

Citations

Theoretical and Computational Chemistry

Advanced Charge Extended Hückel (CEH) Model and a Consistent Adaptive Minimal Basis Set for the Elements Z=1-103

Marcel Müller, Thomas Froitzheim, Andreas Hansen, Stefan Grimme

Version 1 posted 28 October 2024

302

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Physical Chemistry

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

683

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1

Citations

Theoretical and Computational Chemistry

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

769

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Theoretical and Computational Chemistry

The Bond Capacity Electronegativity Equilibration Charge Model (EEQBC) for the Elements Z=1–103

Thomas Froitzheim, Marcel Müller, Andreas Hansen, Stefan Grimme

Version 1 posted 07 March 2025

292

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