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Physical Review Letters
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March 10, 2012
Fast and accurate modeling of molecular atomization energies with machine learning
Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller, et al.
Nature Communications
|
February 11, 2022
Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model
Alberto Ambrosetti, Paolo Umari, Pier Luigi Silvestrelli, et al.
Nature Communications
|
June 15, 2023
Efficient interatomic descriptors for accurate machine learning force fields of extended molecules
Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, et al.
The Journal of Physical Chemistry Letters
|
June 29, 2023
Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties
Szabolcs Góger, Almaz Khabibrakhmanov, Ornella Vaccarelli, et al.
The Journal of Chemical Physics
|
November 26, 2008
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
Biswajit Santra, Angelos Michaelides, Martin Fuchs, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
March 28, 2017
Tuning the work function of stepped metal surfaces by adsorption of organic molecules
Yingda Jiang, Jingtai Li, Guirong Su, et al.
The Journal of Chemical Physics
|
February 12, 2026
QMeCha: Quantum Monte Carlo package for fermions in embedding environments
Matteo Barborini, Jorge Charry, Matej Ditte, et al.
Nature Communications
|
May 21, 2024
Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors
Miguel Gallegos, Valentin Vassilev-Galindo, Igor Poltavsky, et al.
Journal of Molecular Biology
|
December 11, 2020
Predictive QM/MM Modeling of Modulations in Protein-Protein Binding by Lysine Methylation
Sanim Rahman, Vered Wineman-Fisher, Yasmine Al-Hamdani, et al.
Journal of the American Chemical Society
|
December 29, 2017
Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111)
Aliaksandr V Yakutovich, Johannes Hoja, Daniele Passerone, et al.
Page
of 20
Search research articles
Search
Showing results (101-110 of 199) with videos related to
Sort By:
Page
of 20
Physical Review Letters
|
March 10, 2012
Fast and accurate modeling of molecular atomization energies with machine learning
Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller, et al.
Nature Communications
|
February 11, 2022
Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model
Alberto Ambrosetti, Paolo Umari, Pier Luigi Silvestrelli, et al.
Nature Communications
|
June 15, 2023
Efficient interatomic descriptors for accurate machine learning force fields of extended molecules
Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, et al.
The Journal of Physical Chemistry Letters
|
June 29, 2023
Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties
Szabolcs Góger, Almaz Khabibrakhmanov, Ornella Vaccarelli, et al.
The Journal of Chemical Physics
|
November 26, 2008
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
Biswajit Santra, Angelos Michaelides, Martin Fuchs, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
March 28, 2017
Tuning the work function of stepped metal surfaces by adsorption of organic molecules
Yingda Jiang, Jingtai Li, Guirong Su, et al.
The Journal of Chemical Physics
|
February 12, 2026
QMeCha: Quantum Monte Carlo package for fermions in embedding environments
Matteo Barborini, Jorge Charry, Matej Ditte, et al.
Nature Communications
|
May 21, 2024
Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors
Miguel Gallegos, Valentin Vassilev-Galindo, Igor Poltavsky, et al.
Journal of Molecular Biology
|
December 11, 2020
Predictive QM/MM Modeling of Modulations in Protein-Protein Binding by Lysine Methylation
Sanim Rahman, Vered Wineman-Fisher, Yasmine Al-Hamdani, et al.
Journal of the American Chemical Society
|
December 29, 2017
Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111)
Aliaksandr V Yakutovich, Johannes Hoja, Daniele Passerone, et al.
Page
of 20