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Journal of Chemical Theory and Computation
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January 6, 2021
Multicomponent CASSCF Revisited: Large Active Spaces Are Needed for Qualitatively Accurate Protonic Densities
O Jonathan Fajen, Kurt R Brorsen
The Journal of Physical Chemistry Letters
|
July 8, 2017
Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries
Kurt R Brorsen, Yang Yang, Sharon Hammes-Schiffer
The Journal of Chemical Physics
|
November 3, 2019
Vibrational adaptive sampling configuration interaction
Ethan Lesko, Muhammad Ardiansyah, Kurt R Brorsen
Journal of Computational Chemistry
|
July 7, 2026
Computational Analysis of the (4+3) Cycloaddition Reaction of a Sulfoximine-Stabilized Oxyallylic Cation With Furan
Mary J Richardson, Kurt R Brorsen, Michael Harmata
The Journal of Chemical Physics
|
June 4, 2017
Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure
Tanner Culpitt, Kurt R Brorsen, Sharon Hammes-Schiffer
The Journal of Physical Chemistry. A
|
December 22, 2016
Calculation of Positron Binding Energies and Electron-Positron Annihilation Rates for Atomic Systems with the Reduced Explicitly Correlated Hartree-Fock Method in the Nuclear-Electronic Orbital Framework
Kurt R Brorsen, Michael V Pak, Sharon Hammes-Schiffer
The Journal of Physical Chemistry. B
|
November 25, 2014
Surface affinity of the hydronium ion: the effective fragment potential and umbrella sampling
Kurt R Brorsen, Spencer R Pruitt, Mark S Gordon
The Journal of Chemical Physics
|
August 3, 2018
Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory
Kurt R Brorsen, Patrick E Schneider, Sharon Hammes-Schiffer
Physical Chemistry Chemical Physics : PCCP
|
September 29, 2015
Ab initio investigation of the aqueous solvation of the nitrate ion
Spencer R Pruitt, Kurt R Brorsen, Mark S Gordon
ACS Omega
|
February 13, 2023
Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum Chemistry
Irina Samsonova, Gabrielle B Tucker, Naresh Alaal, et al.
Page
of 3
Search research articles
Search
Showing results (11-20 of 29) with videos related to
Sort By:
Page
of 3
Journal of Chemical Theory and Computation
|
January 6, 2021
Multicomponent CASSCF Revisited: Large Active Spaces Are Needed for Qualitatively Accurate Protonic Densities
O Jonathan Fajen, Kurt R Brorsen
The Journal of Physical Chemistry Letters
|
July 8, 2017
Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries
Kurt R Brorsen, Yang Yang, Sharon Hammes-Schiffer
The Journal of Chemical Physics
|
November 3, 2019
Vibrational adaptive sampling configuration interaction
Ethan Lesko, Muhammad Ardiansyah, Kurt R Brorsen
Journal of Computational Chemistry
|
July 7, 2026
Computational Analysis of the (4+3) Cycloaddition Reaction of a Sulfoximine-Stabilized Oxyallylic Cation With Furan
Mary J Richardson, Kurt R Brorsen, Michael Harmata
The Journal of Chemical Physics
|
June 4, 2017
Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure
Tanner Culpitt, Kurt R Brorsen, Sharon Hammes-Schiffer
The Journal of Physical Chemistry. A
|
December 22, 2016
Calculation of Positron Binding Energies and Electron-Positron Annihilation Rates for Atomic Systems with the Reduced Explicitly Correlated Hartree-Fock Method in the Nuclear-Electronic Orbital Framework
Kurt R Brorsen, Michael V Pak, Sharon Hammes-Schiffer
The Journal of Physical Chemistry. B
|
November 25, 2014
Surface affinity of the hydronium ion: the effective fragment potential and umbrella sampling
Kurt R Brorsen, Spencer R Pruitt, Mark S Gordon
The Journal of Chemical Physics
|
August 3, 2018
Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory
Kurt R Brorsen, Patrick E Schneider, Sharon Hammes-Schiffer
Physical Chemistry Chemical Physics : PCCP
|
September 29, 2015
Ab initio investigation of the aqueous solvation of the nitrate ion
Spencer R Pruitt, Kurt R Brorsen, Mark S Gordon
ACS Omega
|
February 13, 2023
Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum Chemistry
Irina Samsonova, Gabrielle B Tucker, Naresh Alaal, et al.
Page
of 3