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The Journal of Chemical Physics
|
June 15, 2022
Finding critical points and reconstruction of electron densities on grids
Alberto Otero-de-la-Roza
The Journal of Physical Chemistry. A
|
September 29, 2011
Topological partition of the elastic constants of crystals
Alberto Otero-de-la-Roza, Víctor Luaña
Journal of Chemical Theory and Computation
|
November 24, 2015
Adsorption of Organic Molecules on Kaolinite from the Exchange-Hole Dipole Moment Dispersion Model
Erin R Johnson, Alberto Otero-de-la-Roza
Journal of Chemical Information and Modeling
|
August 18, 2022
Minimal Basis Set Hartree-Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction
Emilian Tuca, Gino DiLabio, Alberto Otero-de-la-Roza
Journal of Chemical Theory and Computation
|
December 21, 2017
Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Journal of Chemical Theory and Computation
|
July 31, 2025
Constructing Accurate Potential Energy Surfaces with Limited High-Level Data Using Atom-Centered Potentials and Density Functional Theory
Mahsa Nazemi-Ashani, Alberto Otero-de-la-Roza, Gino A DiLabio
Journal of Chemical Theory and Computation
|
April 12, 2022
Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Physical Chemistry Chemical Physics : PCCP
|
August 2, 2012
Revealing non-covalent interactions in solids: NCI plots revisited
Alberto Otero-de-la-Roza, Erin R Johnson, Julia Contreras-García
Scientific Data
|
January 23, 2019
PEPCONF, a diverse data set of peptide conformational energies
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Physical Chemistry Chemical Physics : PCCP
|
June 28, 2013
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
Gino A DiLabio, Erin R Johnson, Alberto Otero-de-la-Roza
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Search research articles
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Showing results (1-10 of 51) with videos related to
Sort By:
Page
of 6
The Journal of Chemical Physics
|
June 15, 2022
Finding critical points and reconstruction of electron densities on grids
Alberto Otero-de-la-Roza
The Journal of Physical Chemistry. A
|
September 29, 2011
Topological partition of the elastic constants of crystals
Alberto Otero-de-la-Roza, Víctor Luaña
Journal of Chemical Theory and Computation
|
November 24, 2015
Adsorption of Organic Molecules on Kaolinite from the Exchange-Hole Dipole Moment Dispersion Model
Erin R Johnson, Alberto Otero-de-la-Roza
Journal of Chemical Information and Modeling
|
August 18, 2022
Minimal Basis Set Hartree-Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction
Emilian Tuca, Gino DiLabio, Alberto Otero-de-la-Roza
Journal of Chemical Theory and Computation
|
December 21, 2017
Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Journal of Chemical Theory and Computation
|
July 31, 2025
Constructing Accurate Potential Energy Surfaces with Limited High-Level Data Using Atom-Centered Potentials and Density Functional Theory
Mahsa Nazemi-Ashani, Alberto Otero-de-la-Roza, Gino A DiLabio
Journal of Chemical Theory and Computation
|
April 12, 2022
Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Physical Chemistry Chemical Physics : PCCP
|
August 2, 2012
Revealing non-covalent interactions in solids: NCI plots revisited
Alberto Otero-de-la-Roza, Erin R Johnson, Julia Contreras-García
Scientific Data
|
January 23, 2019
PEPCONF, a diverse data set of peptide conformational energies
Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A DiLabio
Physical Chemistry Chemical Physics : PCCP
|
June 28, 2013
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
Gino A DiLabio, Erin R Johnson, Alberto Otero-de-la-Roza
Page
of 6