Showing results (91-100 of 209) with videos related to

Sort By:
Pageof 21
Physical Chemistry Chemical Physics : PCCP|August 11, 2023
Data-driven tailoring of molecular dipole polarizability and frontier orbital energies in chemical compound spaceSzabolcs Góger, Leonardo Medrano Sandonas, Carolin Müller, et al.
The Journal of Chemical Physics|March 9, 2021
Challenges for machine learning force fields in reproducing potential energy surfaces of flexible moleculesValentin Vassilev-Galindo, Gregory Fonseca, Igor Poltavsky, et al.
The Journal of Chemical Physics|August 13, 2022
Quantum machine learning corrects classical forcefields: Stretching DNA base pairs in explicit solventJoshua T Berryman, Amirhossein Taghavi, Florian Mazur, et al.
The Journal of Physical Chemistry Letters|June 25, 2021
Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural NetworksBipeng Wang, Weibin Chu, Alexandre Tkatchenko, et al.
Proceedings of the National Academy of Sciences of the United States of America|August 28, 2012
Collective many-body van der Waals interactions in molecular systemsRobert A DiStasio, O Anatole von Lilienfeld, Alexandre Tkatchenko
The Journal of Chemical Physics|April 3, 2021
Improving molecular force fields across configurational space by combining supervised and unsupervised machine learningGregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo, et al.
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.
Digital Discovery|January 23, 2026
Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property predictionAlejandra Hinostroza Caldas, Artem Kokorin, Alexandre Tkatchenko, et al.
Nature Communications|September 26, 2018
Towards exact molecular dynamics simulations with machine-learned force fieldsStefan Chmiela, Huziel E Sauceda, Klaus-Robert Müller, et al.
The Journal of Chemical Physics|May 17, 2014
Long-range correlation energy calculated from coupled atomic response functionsAlberto Ambrosetti, Anthony M Reilly, Robert A DiStasio, et al.
Pageof 21