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Journal of Chemical Theory and Computation
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July 29, 2021
Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations
Alekos Segalina, Sébastien Lebègue, Dario Rocca, et al.
Journal of Chemical Theory and Computation
|
October 16, 2019
Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory
Bilal Chehaibou, Michael Badawi, Tomáš Bučko, et al.
Angewandte Chemie (International Ed. in English)
|
December 6, 2023
Reference-Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory
Jérôme Rey, Céline Chizallet, Dario Rocca, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 16, 2021
Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids
Minho Kim, Tim Gould, Ekaterina I Izgorodina, et al.
Nano Letters
|
September 30, 2009
High-energy excitations in silicon nanoparticles
Adam Gali, Márton Vörös, Dario Rocca, et al.
The Journal of Chemical Physics
|
May 27, 2009
Molecular design of photoactive acenes for organic photovoltaics
Liping Huang, Dario Rocca, Stefano Baroni, et al.
Beilstein Journal of Nanotechnology
|
April 26, 2019
Electronic properties of several two dimensional halides from ab initio calculations
Mohamed Barhoumi, Ali Abboud, Lamjed Debbichi, et al.
The Journal of Chemical Physics
|
February 17, 2018
Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions
Julien Claudot, Won June Kim, Anant Dixit, et al.
The Journal of Physical Chemistry. A
|
October 27, 2020
Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations
Fernanda C Bononi, Zekun Chen, Dario Rocca, et al.
Journal of Computational Chemistry
|
May 19, 2021
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids
Bastien Casier, Mauricio Chagas da Silva, Michael Badawi, et al.
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of 4
Search research articles
Search
Showing results (21-30 of 37) with videos related to
Sort By:
Page
of 4
Journal of Chemical Theory and Computation
|
July 29, 2021
Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations
Alekos Segalina, Sébastien Lebègue, Dario Rocca, et al.
Journal of Chemical Theory and Computation
|
October 16, 2019
Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory
Bilal Chehaibou, Michael Badawi, Tomáš Bučko, et al.
Angewandte Chemie (International Ed. in English)
|
December 6, 2023
Reference-Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory
Jérôme Rey, Céline Chizallet, Dario Rocca, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 16, 2021
Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids
Minho Kim, Tim Gould, Ekaterina I Izgorodina, et al.
Nano Letters
|
September 30, 2009
High-energy excitations in silicon nanoparticles
Adam Gali, Márton Vörös, Dario Rocca, et al.
The Journal of Chemical Physics
|
May 27, 2009
Molecular design of photoactive acenes for organic photovoltaics
Liping Huang, Dario Rocca, Stefano Baroni, et al.
Beilstein Journal of Nanotechnology
|
April 26, 2019
Electronic properties of several two dimensional halides from ab initio calculations
Mohamed Barhoumi, Ali Abboud, Lamjed Debbichi, et al.
The Journal of Chemical Physics
|
February 17, 2018
Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions
Julien Claudot, Won June Kim, Anant Dixit, et al.
The Journal of Physical Chemistry. A
|
October 27, 2020
Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations
Fernanda C Bononi, Zekun Chen, Dario Rocca, et al.
Journal of Computational Chemistry
|
May 19, 2021
Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids
Bastien Casier, Mauricio Chagas da Silva, Michael Badawi, et al.
Page
of 4