Publications by authors named "Thomas Froitzheim"

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Mind the gaps: what the STGABS27 set can teach about second-order excited state methods, solvent models, and charge transfer.
Thomas Froitzheim, Christof Hättig, Jan-Michael Mewes

Phys Chem Chem Phys· September 2025

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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

Phys Chem Chem Phys· September 2025

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The bond capacity electronegativity equilibration charge model (EEQBC) for the elements Z = 1-103.
Thomas Froitzheim, Marcel Müller, Andreas Hansen, Stefan Grimme

J Chem Phys· June 2025

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Advanced Charge Extended Hückel (CEH) Model and a Consistent Adaptive Minimal Basis Set for the Elements = 1-103.
Marcel Müller, Thomas Froitzheim, Andreas Hansen, Stefan Grimme

J Phys Chem A· December 2024

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Benchmarking Charge-Transfer Excited States in TADF Emitters: ΔDFT Outperforms TD-DFT for Emission Energies.
Thomas Froitzheim, Lukas Kunze, Stefan Grimme, John M Herbert, Jan-Michael Mewes

J Phys Chem A· August 2024

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ΔDFT Predicts Inverted Singlet-Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches.
Lukas Kunze, Thomas Froitzheim, Andreas Hansen, Stefan Grimme, Jan-Michael Mewes

J Phys Chem Lett· August 2024

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NBN- and BNB-Phenalenyls: the Yin and Yang of Heteroatom-doped π Systems.
Alexander S Scholz, Julian G Massoth, Lennart Stoess, Michael Bolte, Markus Braun, Thomas Froitzheim

Chemistry· May 2024

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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

J Chem Theory Comput· December 2022

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