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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.Physical Review Letters|May 16, 2007
Towards an exact treatment of exchange and correlation in materials: application to the "CO adsorption puzzle" and other systemsQing-Miao Hu, Karsten Reuter, Matthias SchefflerScientific Data|August 29, 2025
Materials Database from All-electron Hybrid Functional DFT CalculationsAkhil S Nair, Lucas Foppa, Matthias SchefflerThe Journal of Chemical Physics|October 17, 2015
Insight into organic reactions from the direct random phase approximation and its correctionsAdrienn Ruzsinszky, Igor Ying Zhang, Matthias SchefflerPhysical Review Letters|July 15, 2003
Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalystWei-Xue Li, Catherine Stampfl, Matthias SchefflerPhysical Review Letters|March 24, 2005
Preserving the half-metallicity at the Heusler alloy Co2MnSi(001) surface: a density functional theory studyS Javad Hashemifar, Peter Kratzer, Matthias SchefflerFaraday Discussions|May 1, 2026
Interpretable Bayesian optimization for catalyst discoveryAkhil S Nair, Lucas Foppa, Matthias SchefflerThe 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.Pageof 37