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The Journal of Chemical Physics
|
March 1, 2013
Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem
Alexandre Tkatchenko, Alberto Ambrosetti, Robert A DiStasio
The Journal of Chemical Physics
|
March 17, 2018
Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials
Igor Poltavsky, Robert A DiStasio, Alexandre Tkatchenko
Chemical Reviews
|
March 9, 2017
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
Jan Hermann, Robert A DiStasio, Alexandre Tkatchenko
Journal of Chemical Theory and Computation
|
November 15, 2021
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based <i>Ab Initio</i> Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
Hsin-Yu Ko, Biswajit Santra, Robert A DiStasio
Journal of Chemical Theory and Computation
|
November 9, 2023
Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-iterative Orbital Localization Scheme for the Occupied Space
Eric G Fuemmeler, Anil Damle, Robert A DiStasio
Physical Chemistry Chemical Physics : PCCP
|
March 5, 2021
Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes
Ka Un Lao, Yan Yang, Robert A DiStasio
Physical Review Letters
|
February 6, 2019
Influence of Pore Size on the van der Waals Interaction in Two-Dimensional Molecules and Materials
Yan Yang, Ka Un Lao, Robert A DiStasio
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
May 9, 2014
Many-body van der Waals interactions in molecules and condensed matter
Robert A DiStasio, Vivekanand V Gobre, Alexandre Tkatchenko
Journal of Chemical Theory and Computation
|
December 8, 2015
A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies
Robert A DiStasio, Yousung Jung, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
August 15, 2015
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
Alberto Ambrosetti, Dario Alfè, Robert A DiStasio, et al.
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Search research articles
Search
Showing results (1-10 of 56) with videos related to
Sort By:
Page
of 6
The Journal of Chemical Physics
|
March 1, 2013
Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem
Alexandre Tkatchenko, Alberto Ambrosetti, Robert A DiStasio
The Journal of Chemical Physics
|
March 17, 2018
Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials
Igor Poltavsky, Robert A DiStasio, Alexandre Tkatchenko
Chemical Reviews
|
March 9, 2017
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
Jan Hermann, Robert A DiStasio, Alexandre Tkatchenko
Journal of Chemical Theory and Computation
|
November 15, 2021
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based <i>Ab Initio</i> Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
Hsin-Yu Ko, Biswajit Santra, Robert A DiStasio
Journal of Chemical Theory and Computation
|
November 9, 2023
Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-iterative Orbital Localization Scheme for the Occupied Space
Eric G Fuemmeler, Anil Damle, Robert A DiStasio
Physical Chemistry Chemical Physics : PCCP
|
March 5, 2021
Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes
Ka Un Lao, Yan Yang, Robert A DiStasio
Physical Review Letters
|
February 6, 2019
Influence of Pore Size on the van der Waals Interaction in Two-Dimensional Molecules and Materials
Yan Yang, Ka Un Lao, Robert A DiStasio
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
May 9, 2014
Many-body van der Waals interactions in molecules and condensed matter
Robert A DiStasio, Vivekanand V Gobre, Alexandre Tkatchenko
Journal of Chemical Theory and Computation
|
December 8, 2015
A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies
Robert A DiStasio, Yousung Jung, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
August 15, 2015
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
Alberto Ambrosetti, Dario Alfè, Robert A DiStasio, et al.
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