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The Journal of Chemical Physics
|
April 3, 2021
Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning
Gregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo, et al.
The Journal of Chemical Physics
|
September 11, 2009
Dispersion-corrected Møller-Plesset second-order perturbation theory
Alexandre 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 prediction
Alejandra Hinostroza Caldas, Artem Kokorin, Alexandre Tkatchenko, et al.
Nature Communications
|
September 26, 2018
Towards exact molecular dynamics simulations with machine-learned force fields
Stefan 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 functions
Alberto Ambrosetti, Anthony M Reilly, Robert A DiStasio, et al.
Physical Review Letters
|
July 15, 2017
Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions
Prashanth S Venkataram, Jan Hermann, Alexandre Tkatchenko, et al.
Physical Review Letters
|
April 8, 2011
Unraveling the stability of polypeptide helices: critical role of van der Waals interactions
Alexandre Tkatchenko, Mariana Rossi, Volker Blum, et al.
The Journal of Physical Chemistry Letters
|
January 4, 2018
Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding
Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J Maurer, et al.
The Journal of Chemical Physics
|
June 10, 2018
Binding energies of benzene on coinage metal surfaces: Equal stability on different metals
Friedrich Maaß, Yingda Jiang, Wei Liu, et al.
Physical Review Letters
|
March 25, 2022
Colossal Enhancement of Atomic Force Response in van der Waals Materials Arising from Many-Body Electronic Correlations
Paul Hauseux, Alberto Ambrosetti, Stéphane P A Bordas, et al.
Page
of 20
Search research articles
Search
Showing results (81-90 of 199) with videos related to
Sort By:
Page
of 20
The Journal of Chemical Physics
|
April 3, 2021
Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning
Gregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo, et al.
The Journal of Chemical Physics
|
September 11, 2009
Dispersion-corrected Møller-Plesset second-order perturbation theory
Alexandre 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 prediction
Alejandra Hinostroza Caldas, Artem Kokorin, Alexandre Tkatchenko, et al.
Nature Communications
|
September 26, 2018
Towards exact molecular dynamics simulations with machine-learned force fields
Stefan 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 functions
Alberto Ambrosetti, Anthony M Reilly, Robert A DiStasio, et al.
Physical Review Letters
|
July 15, 2017
Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions
Prashanth S Venkataram, Jan Hermann, Alexandre Tkatchenko, et al.
Physical Review Letters
|
April 8, 2011
Unraveling the stability of polypeptide helices: critical role of van der Waals interactions
Alexandre Tkatchenko, Mariana Rossi, Volker Blum, et al.
The Journal of Physical Chemistry Letters
|
January 4, 2018
Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding
Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J Maurer, et al.
The Journal of Chemical Physics
|
June 10, 2018
Binding energies of benzene on coinage metal surfaces: Equal stability on different metals
Friedrich Maaß, Yingda Jiang, Wei Liu, et al.
Physical Review Letters
|
March 25, 2022
Colossal Enhancement of Atomic Force Response in van der Waals Materials Arising from Many-Body Electronic Correlations
Paul Hauseux, Alberto Ambrosetti, Stéphane P A Bordas, et al.
Page
of 20