Number of items: 4.
2023
Sun, Wenbo, Fan, Guozheng, van der Heide, Tammo, McSloy, Adam, Frauenheim, Thomas and Aradi, Bálint
(2023)
Machine learning enhanced DFTB method for periodic systems : learning from electronic density of states.
Journal of Chemical Theory and Computation, 19
(13).
pp. 3877-3888.
doi:10.1021/acs.jctc.3c00152
ISSN 1549-9618.
McSloy, Adam, Fan, G., Sun, W., Hölzer, C., Friede, M., Ehlert, S., Schütte, N-E., Grimme, S., Frauenheim, T. and Aradi, B.
(2023)
TBMaLT, a flexible toolkit for combining tight-binding and machine learning.
The Journal of Chemical Physics, 158
(3).
034801.
doi:10.1063/5.0132892
ISSN 0021-9606.
2022
Zhang, Liwei, Onat, Berk, Dusson, Geneviève, McSloy, Adam, Anand, G., Maurer, Reinhard J., Ortner, Christoph and Kermode, James R.
(2022)
Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models.
npj Computational Materials, 8
(1).
158.
doi:10.1038/s41524-022-00843-2
ISSN 2057-3960.
2020
Gastegger, Michael, McSloy, Adam, Luya, Michael, Schütt, Kristof and Maurer, Reinhard J.
(2020)
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation.
Journal of Chemical Physics, 153
(4).
0444123.
doi:10.1063/5.0012911
ISSN 0021-9606.
This list was generated on Fri Dec 1 08:54:42 2023 GMT.