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Tammo van der Heide
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ...
The Journal of chemical physics 152 (12), 2020
7522020
Fortnet, a software package for training Behler-Parrinello neural networks
T van der Heide, J Kullgren, P Broqvist, V Bačić, T Frauenheim, B Aradi
Computer Physics Communications 284, 108580, 2023
62023
Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States
W Sun, G Fan, T van der Heide, A McSloy, T Frauenheim, B Aradi
Journal of Chemical Theory and Computation 19 (13), 3877-3888, 2023
32023
Molecular dynamics study of plasmon-mediated chemical transformations
X Wu, T van der Heide, S Wen, T Frauenheim, S Tretiak, CY Yam, ...
Chemical Science 14 (18), 4714-4723, 2023
32023
Hybrid functionals for periodic systems in the density functional tight-binding method
T van der Heide, B Aradi, B Hourahine, T Frauenheim, TA Niehaus
Physical Review Materials 7 (6), 063802, 2023
22023
Why DFT‐Based Tight Binding Gives a Better Representation of the Potential at Metal‐Solution Interfaces than DFT Does
P Quaino, JL Nuñez, B Aradi, T van Der Heide, E Santos, W Schmickler
ChemElectroChem 10 (20), e202300230, 2023
12023
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight-binding
T van der Heide, B Hourahine, B Aradi, T Frauenheim, TA Niehaus
arXiv preprint arXiv:2403.14210, 2024
2024
Free energy curves for the Volmer reaction obtained from molecular dynamics simulation based on quantum chemistry
E Santos, B Aradi, T van der Heide, W Schmickler
Journal of Electroanalytical Chemistry 954, 118044, 2024
2024
Benchmark Data Set of Crystalline Organic Semiconductors
A Zhugayevych, W Sun, T van der Heide, CR Lien-Medrano, ...
Journal of Chemical Theory and Computation 19 (22), 8481-8490, 2023
2023
Flexible and Efficient Semi-Empirical DFTB methods for Electronic Structure Prediction of 3D, 2D and 3D/2D Halide Perovskites
J Jiang, T van der Heide, S Thébaud, CR Lien-Medrano, B Aradi, C Katan, ...
EMRS Fall Meeting 2023, 2023
2023
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