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Nature Communications|September 5, 2020
Identifying domains of applicability of machine learning models for materials scienceChristopher Sutton, Mario Boley, Luca M Ghiringhelli, et al.Journal of the American Chemical Society|August 30, 2014
Van der Waals interactions determine selectivity in catalysis by metallic goldJuan Carlos F Rodriguez-Reyes, Cassandra G F Siler, Wei Liu, et al.Communications Chemistry|July 3, 2023
Accurate quantification of the stability of the perylene-tetracarboxylic dianhydride on Au(111) molecule-surface interfaceVictor G Ruiz, Christian Wagner, Friedrich Maaß, et al.Physical Review Letters|August 1, 2015
Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage MetalsWei Liu, Friedrich Maaß, Martin Willenbockel, et al.Lung Cancer (Amsterdam, Netherlands)|August 21, 2021
On target: Rational approaches to KRAS inhibition for treatment of non-small cell lung carcinomaColin R Lindsay, Marina C Garassino, Ernest Nadal, et al.Physical Review Letters|August 12, 2022
Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of PerovskitesLucas Foppa, Thomas A R Purcell, Sergey V Levchenko, et al.Journal of Chemical Theory and Computation|February 4, 2025
Finite-Size Effects in Periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic LimitEvgeny Moerman, Alejandro Gallo, Andreas Irmler, et al.Chemical Reviews|March 11, 2021
Machine Learning Force FieldsOliver T Unke, Stefan Chmiela, Huziel E Sauceda, et al.Nature Communications|November 27, 2014
Non-additivity of molecule-surface van der Waals potentials from force measurementsChristian Wagner, Norman Fournier, Victor G Ruiz, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 9, 2005
Density of configurational states from first-principles calculations: the phase diagram of Al-Na surface alloysMikael Borg, Catherine Stampfl, Anders Mikkelsen, et al.Pageof 37