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The Journal of Physical Chemistry Letters|June 25, 2021
Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural NetworksBipeng Wang, Weibin Chu, Alexandre Tkatchenko, et al.Proceedings of the National Academy of Sciences of the United States of America|August 28, 2012
Collective many-body van der Waals interactions in molecular systemsRobert A DiStasio, O Anatole von Lilienfeld, Alexandre TkatchenkoThe Journal of Chemical Physics|April 3, 2021
Improving molecular force fields across configurational space by combining supervised and unsupervised machine learningGregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo, et al.Digital Discovery|January 23, 2026
Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property predictionAlejandra Hinostroza Caldas, Artem Kokorin, Alexandre Tkatchenko, et al.Nature Communications|September 26, 2018
Towards exact molecular dynamics simulations with machine-learned force fieldsStefan Chmiela, Huziel E Sauceda, Klaus-Robert Müller, et al.The Journal of Chemical Physics|May 17, 2014
Long-range correlation energy calculated from coupled atomic response functionsAlberto Ambrosetti, Anthony M Reilly, Robert A DiStasio, et al.Physical Review Letters|August 16, 2006
"Textbook" adsorption at "nontextbook" adsorption sites: halogen atoms on alkali halide surfacesBo Li, Angelos Michaelides, Matthias SchefflerPhysical Review Letters|October 2, 2009
Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator filmsChristoph Freysoldt, Patrick Rinke, Matthias SchefflerPhysical Review Letters|May 16, 2007
Density-functional theory study of half-metallic heterostructures: interstitial Mn in SiHua Wu, Peter Kratzer, Matthias SchefflerThe Journal of Physical Chemistry. B|April 11, 2013
Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing lengthMariana Rossi, Matthias Scheffler, Volker BlumPageof 37