Showing results (11-20 of 252) with videos related to
Sort By:
Pageof 26
The Journal of Chemical Physics|September 11, 2009
Dispersion-corrected Møller-Plesset second-order perturbation theoryAlexandre Tkatchenko, Robert A DiStasio, Martin Head-Gordon, et al.The Journal of Chemical Physics|July 2, 2018
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learningTristan Bereau, Robert A DiStasio, Alexandre Tkatchenko, et al.Physical Review Letters|March 25, 2022
Colossal Enhancement of Atomic Force Response in van der Waals Materials Arising from Many-Body Electronic CorrelationsPaul Hauseux, Alberto Ambrosetti, Stéphane P A Bordas, 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.Science Advances|February 13, 2019
Reliable and practical computational description of molecular crystal polymorphsJohannes Hoja, Hsin-Yu Ko, Marcus A Neumann, et al.Chemical Science|October 13, 2023
"Freedom of design" in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical propertiesLeonardo Medrano Sandonas, Johannes Hoja, Brian G Ernst, et al.Scientific Data|February 3, 2021
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic moleculesJohannes Hoja, Leonardo Medrano Sandonas, Brian G Ernst, et al.Nature Communications|April 5, 2020
From quantum to continuum mechanics in the delamination of atomically-thin layers from substratesPaul Hauseux, Thanh-Tung Nguyen, Alberto Ambrosetti, et al.Physical Review Letters|March 5, 2009
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference dataAlexandre Tkatchenko, Matthias SchefflerThe Journal of Physical Chemistry Letters|July 9, 2021
Machine Learning Force Fields: Recent Advances and Remaining ChallengesIgor Poltavsky, Alexandre TkatchenkoPageof 26