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Physical Review Letters|January 17, 2012
Van der Waals interactions in ionic and semiconductor solidsGuo-Xu Zhang, Alexandre Tkatchenko, Joachim Paier, et al.Physical Review Letters|March 10, 2012
Fast and accurate modeling of molecular atomization energies with machine learningMatthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller, et al.Nature Communications|February 11, 2022
Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion modelAlberto Ambrosetti, Paolo Umari, Pier Luigi Silvestrelli, et al.Nature Communications|June 15, 2023
Efficient interatomic descriptors for accurate machine learning force fields of extended moleculesAdil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, et al.The Journal of Physical Chemistry Letters|June 29, 2023
Optimized Quantum Drude Oscillators for Atomic and Molecular Response PropertiesSzabolcs Góger, Almaz Khabibrakhmanov, Ornella Vaccarelli, et al.The Journal of Chemical Physics|November 26, 2008
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactionsBiswajit Santra, Angelos Michaelides, Martin Fuchs, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|March 28, 2017
Tuning the work function of stepped metal surfaces by adsorption of organic moleculesYingda Jiang, Jingtai Li, Guirong Su, et al.The Journal of Chemical Physics|February 12, 2026
QMeCha: Quantum Monte Carlo package for fermions in embedding environmentsMatteo Barborini, Jorge Charry, Matej Ditte, et al.Nature Communications|May 21, 2024
Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptorsMiguel Gallegos, Valentin Vassilev-Galindo, Igor Poltavsky, et al.Journal of Molecular Biology|December 11, 2020
Predictive QM/MM Modeling of Modulations in Protein-Protein Binding by Lysine MethylationSanim Rahman, Vered Wineman-Fisher, Yasmine Al-Hamdani, et al.Pageof 22