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Journal of Chemical Theory and Computation
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December 2, 2015
Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies
Alston J Misquitta, Anthony J Stone, Sarah L Price
The Journal of Chemical Physics
|
March 25, 2014
Localized overlap algorithm for unexpanded dispersion energies
Fazle Rob, Alston J Misquitta, Rafał Podeszwa, et al.
The Journal of Chemical Physics
|
March 9, 2021
A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction
Alex A Aina, Alston J Misquitta, Sarah L Price
The Journal of Chemical Physics
|
December 17, 2005
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
Alston J Misquitta, Rafał Podeszwa, Bogumił Jeziorski, et al.
The Journal of Chemical Physics
|
November 4, 2017
From dimers to the solid-state: Distributed intermolecular force-fields for pyridine
Alexander A Aina, Alston J Misquitta, Sarah L Price
The Journal of Physical Chemistry Letters
|
January 13, 2026
Is the Atomic Quadrupole Moment of a Carbon Atom in Graphene Zero? The Case for a Rational Definition of the Properties of Atoms in a Molecule
Devin M Mulvey, Kenneth D Jordan, Alston J Misquitta
Journal of Chemical Theory and Computation
|
December 22, 2017
New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy
Mary J Van Vleet, Alston J Misquitta, J R Schmidt
Journal of Chemical Theory and Computation
|
November 27, 2019
First-Principles Many-Body Nonadditive Polarization Energies from Monomer and Dimer Calculations Only: A Case Study on Water
Rory A J Gilmore, Martin T Dove, Alston J Misquitta
The Journal of Chemical Physics
|
February 18, 2025
Multi-center decomposition of molecular densities: A numerical perspective
YingXing Cheng, Eric Cancès, Virginie Ehrlacher, et al.
The Journal of Physical Chemistry. A
|
February 18, 2017
Multipole Moments in the Effective Fragment Potential Method
Colleen Bertoni, Lyudmila V Slipchenko, Alston J Misquitta, et al.
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of 4
Search research articles
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Showing results (11-20 of 34) with videos related to
Sort By:
Page
of 4
Journal of Chemical Theory and Computation
|
December 2, 2015
Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies
Alston J Misquitta, Anthony J Stone, Sarah L Price
The Journal of Chemical Physics
|
March 25, 2014
Localized overlap algorithm for unexpanded dispersion energies
Fazle Rob, Alston J Misquitta, Rafał Podeszwa, et al.
The Journal of Chemical Physics
|
March 9, 2021
A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction
Alex A Aina, Alston J Misquitta, Sarah L Price
The Journal of Chemical Physics
|
December 17, 2005
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
Alston J Misquitta, Rafał Podeszwa, Bogumił Jeziorski, et al.
The Journal of Chemical Physics
|
November 4, 2017
From dimers to the solid-state: Distributed intermolecular force-fields for pyridine
Alexander A Aina, Alston J Misquitta, Sarah L Price
The Journal of Physical Chemistry Letters
|
January 13, 2026
Is the Atomic Quadrupole Moment of a Carbon Atom in Graphene Zero? The Case for a Rational Definition of the Properties of Atoms in a Molecule
Devin M Mulvey, Kenneth D Jordan, Alston J Misquitta
Journal of Chemical Theory and Computation
|
December 22, 2017
New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy
Mary J Van Vleet, Alston J Misquitta, J R Schmidt
Journal of Chemical Theory and Computation
|
November 27, 2019
First-Principles Many-Body Nonadditive Polarization Energies from Monomer and Dimer Calculations Only: A Case Study on Water
Rory A J Gilmore, Martin T Dove, Alston J Misquitta
The Journal of Chemical Physics
|
February 18, 2025
Multi-center decomposition of molecular densities: A numerical perspective
YingXing Cheng, Eric Cancès, Virginie Ehrlacher, et al.
The Journal of Physical Chemistry. A
|
February 18, 2017
Multipole Moments in the Effective Fragment Potential Method
Colleen Bertoni, Lyudmila V Slipchenko, Alston J Misquitta, et al.
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of 4