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The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|March 1, 2013
Understanding Structure and Bonding of Multilayered Metal-Organic NanostructuresDavid A Egger, Victor G Ruiz, Wissam A Saidi, et al.Science Advances|May 17, 2017
Machine learning of accurate energy-conserving molecular force fieldsStefan Chmiela, Alexandre Tkatchenko, Huziel E Sauceda, et al.Physical Review Letters|April 23, 2016
Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111)Reinhard J Maurer, Wei Liu, Igor Poltavsky, et al.Science Advances|February 13, 2019
Reliable and practical computational description of molecular crystal polymorphsJohannes Hoja, Hsin-Yu Ko, Marcus A Neumann, et al.Journal of Chemical Theory and Computation|November 20, 2015
Noncovalent Interactions of DNA Bases with Naphthalene and GrapheneYeonchoo Cho, Seung Kyu Min, Jeonghun Yun, et al.Journal of Chemical Theory and Computation|November 25, 2015
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density FunctionalsNoa Marom, Alexandre Tkatchenko, Mariana Rossi, et al.Proteins|April 17, 2021
Molecular basis for higher affinity of SARS-CoV-2 spike RBD for human ACE2 receptorJulián M Delgado, Nalvi Duro, David M Rogers, et al.The Journal of Chemical Physics|November 7, 2023
libMBD: A general-purpose package for scalable quantum many-body dispersion calculationsJan Hermann, Martin Stöhr, Szabolcs Góger, et al.The Journal of Chemical Physics|February 9, 2022
Dimensionality reduction in machine learning for nonadiabatic molecular dynamics: Effectiveness of elemental sublattices in lead halide perovskitesWei Bin How, Bipeng Wang, Weibin Chu, et al.Journal of Chemical Theory and Computation|November 1, 2021
Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum DisulfideWengen Ouyang, Reut Sofer, Xiang Gao, et al.Pageof 21