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Journal of Chemical Theory and Computation
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January 14, 2022
Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory
Paul B Calio, Donald G Truhlar, Laura Gagliardi
The Journal of Physical Chemistry. B
|
September 14, 2020
Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions
Paul B Calio, Chenghan Li, Gregory A Voth
Journal of the American Chemical Society
|
November 1, 2021
Resolving the Structural Debate for the Hydrated Excess Proton in Water
Paul B Calio, Chenghan Li, Gregory A Voth
Journal of Chemical Theory and Computation
|
August 14, 2020
Minimal Experimental Bias on the Hydrogen Bond Greatly Improves <i>Ab Initio</i> Molecular Dynamics Simulations of Water
Paul B Calio, Glen M Hocky, Gregory A Voth
The Journal of Chemical Physics
|
July 9, 2021
The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water
Christopher Arntsen, Chen Chen, Paul B Calio, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 4, 2020
Water plays a dynamical role in a hydrogen-bonded, hexameric supramolecular assembly
Ankita Katiyar, Julia C Freire Sovierzoski, Paul B Calio, et al.
Chemical Communications (Cambridge, England)
|
May 23, 2019
Water plays a diverse role in a hydrogen-bonded, hexameric supramolecular assembly
Ankita Katiyar, Julia C Freire Sovierzoski, Paul B Calio, et al.
The Journal of Physical Chemistry. A
|
February 26, 2024
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
Paul B Calio, Matthew R Hermes, Jie J Bao, et al.
Chemical Communications (Cambridge, England)
|
December 15, 2021
Electron transitions in a Ce(III)-catecholate metal-organic framework
Julia G Knapp, Debmalya Ray, Paul B Calio, et al.
Journal of Chemical Theory and Computation
|
May 22, 2023
The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
January 14, 2022
Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory
Paul B Calio, Donald G Truhlar, Laura Gagliardi
The Journal of Physical Chemistry. B
|
September 14, 2020
Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions
Paul B Calio, Chenghan Li, Gregory A Voth
Journal of the American Chemical Society
|
November 1, 2021
Resolving the Structural Debate for the Hydrated Excess Proton in Water
Paul B Calio, Chenghan Li, Gregory A Voth
Journal of Chemical Theory and Computation
|
August 14, 2020
Minimal Experimental Bias on the Hydrogen Bond Greatly Improves <i>Ab Initio</i> Molecular Dynamics Simulations of Water
Paul B Calio, Glen M Hocky, Gregory A Voth
The Journal of Chemical Physics
|
July 9, 2021
The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water
Christopher Arntsen, Chen Chen, Paul B Calio, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 4, 2020
Water plays a dynamical role in a hydrogen-bonded, hexameric supramolecular assembly
Ankita Katiyar, Julia C Freire Sovierzoski, Paul B Calio, et al.
Chemical Communications (Cambridge, England)
|
May 23, 2019
Water plays a diverse role in a hydrogen-bonded, hexameric supramolecular assembly
Ankita Katiyar, Julia C Freire Sovierzoski, Paul B Calio, et al.
The Journal of Physical Chemistry. A
|
February 26, 2024
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
Paul B Calio, Matthew R Hermes, Jie J Bao, et al.
Chemical Communications (Cambridge, England)
|
December 15, 2021
Electron transitions in a Ce(III)-catecholate metal-organic framework
Julia G Knapp, Debmalya Ray, Paul B Calio, et al.
Journal of Chemical Theory and Computation
|
May 22, 2023
The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, et al.
Page
of 1