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The Journal of Physical Chemistry Letters|August 14, 2020
Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural NetworksMartin Stöhr, Leonardo Medrano Sandonas, Alexandre TkatchenkoThe Journal of Physical Chemistry Letters|February 24, 2017
Molecular Seesaw: Intricate Dynamics and Versatile Chemistry of Heteroaromatics on Metal SurfacesSergey N Filimonov, Wei Liu, Alexandre TkatchenkoNature Communications|July 18, 2024
Inverse mapping of quantum properties to structures for chemical space of small organic moleculesAlessio Fallani, Leonardo Medrano Sandonas, Alexandre TkatchenkoFaraday Discussions|May 11, 2026
Rethinking catalysis: interpretable AI and description of real-world conditions via materials genesLucas Foppa, Matthias SchefflerDigital Discovery|July 17, 2025
Coherent collections of rules describing exceptional materials identified with a multi-objective optimization of subgroupsLucas Foppa, Matthias SchefflerPhysical Review Letters|February 7, 2003
First-principles atomistic thermodynamics for oxidation catalysis: surface phase diagrams and catalytically interesting regionsKarsten Reuter, Matthias SchefflerThe Journal of Chemical Physics|September 4, 2009
Density functional theory study of the conformational space of an infinitely long polypeptide chainJoel Ireta, Matthias SchefflerThe Journal of Chemical Physics|September 17, 2015
Many-body dispersion effects in the binding of adsorbates on metal surfacesReinhard J Maurer, Victor G Ruiz, Alexandre TkatchenkoThe Journal of Chemical Physics|June 6, 2018
Quantum tunneling of thermal protons through pristine grapheneIgor Poltavsky, Limin Zheng, Majid Mortazavi, et al.Journal of the American Chemical Society|October 31, 2024
A Gravitational-like Relationship of Dispersion Interactions is Exhibited by 40 Pairs of Molecules and Noble Gas AtomsDavid Danovich, Alexandre Tkatchenko, Santiago Alvarez, et al.Pageof 37