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.