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Physical Chemistry Chemical Physics : PCCP
|
July 30, 2014
New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes
David Mendive-Tapia, Aurélie Perrier, Michael J Bearpark, et al.
The Journal of Organic Chemistry
|
August 17, 2002
Theoretical study of the photochemical [2 + 2]-cycloadditions of cyclic and acyclic alpha,beta-unsaturated carbonyl compounds to ethylene
Elena García-Expósito, Michael J Bearpark, Rosa M Ortuño, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 2, 2009
Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space'
Martin J Paterson, Michael J Bearpark, Michael A Robb, et al.
The Journal of Physical Chemistry Letters
|
June 26, 2023
Coherent Mixing of Singlet and Triplet States in Acrolein and Ketene: A Computational Strategy for Simulating the Electron-Nuclear Dynamics of Intersystem Crossing
Don Danilov, Andrew J Jenkins, Michael J Bearpark, et al.
The Journal of Chemical Physics
|
April 2, 2008
Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry
Benjamin Lasorne, Fabrizio Sicilia, Michael J Bearpark, et al.
The Journal of Chemical Physics
|
October 9, 2007
Molecular mechanics-valence bond method for planar conjugated hydrocarbon cations
Katherine F Hall, Andrei M Tokmachev, Michael J Bearpark, et al.
Journal of Computational Chemistry
|
June 27, 2003
A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene
Marco Garavelli, Fabrizio Ruggeri, Francois Ogliaro, et al.
The Journal of Chemical Physics
|
July 1, 2022
How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation
Don Danilov, Thierry Tran, Michael J Bearpark, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 22, 2021
Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states
Hans Hon Sang Chan, Nathan Fitzpatrick, Javier Segarra-Martí, et al.
The Journal of Chemical Physics
|
February 2, 2010
Fluorescence of the perylene radical cation and an inaccessible D(0)/D(1) conical intersection: An MMVB, RASSCF, and TD-DFT computational study
Andrei M Tokmachev, Martial Boggio-Pasqua, David Mendive-Tapia, et al.
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Search research articles
Search
Showing results (51-60 of 72) with videos related to
Sort By:
Page
of 8
Physical Chemistry Chemical Physics : PCCP
|
July 30, 2014
New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes
David Mendive-Tapia, Aurélie Perrier, Michael J Bearpark, et al.
The Journal of Organic Chemistry
|
August 17, 2002
Theoretical study of the photochemical [2 + 2]-cycloadditions of cyclic and acyclic alpha,beta-unsaturated carbonyl compounds to ethylene
Elena García-Expósito, Michael J Bearpark, Rosa M Ortuño, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 2, 2009
Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space'
Martin J Paterson, Michael J Bearpark, Michael A Robb, et al.
The Journal of Physical Chemistry Letters
|
June 26, 2023
Coherent Mixing of Singlet and Triplet States in Acrolein and Ketene: A Computational Strategy for Simulating the Electron-Nuclear Dynamics of Intersystem Crossing
Don Danilov, Andrew J Jenkins, Michael J Bearpark, et al.
The Journal of Chemical Physics
|
April 2, 2008
Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry
Benjamin Lasorne, Fabrizio Sicilia, Michael J Bearpark, et al.
The Journal of Chemical Physics
|
October 9, 2007
Molecular mechanics-valence bond method for planar conjugated hydrocarbon cations
Katherine F Hall, Andrei M Tokmachev, Michael J Bearpark, et al.
Journal of Computational Chemistry
|
June 27, 2003
A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene
Marco Garavelli, Fabrizio Ruggeri, Francois Ogliaro, et al.
The Journal of Chemical Physics
|
July 1, 2022
How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation
Don Danilov, Thierry Tran, Michael J Bearpark, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 22, 2021
Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states
Hans Hon Sang Chan, Nathan Fitzpatrick, Javier Segarra-Martí, et al.
The Journal of Chemical Physics
|
February 2, 2010
Fluorescence of the perylene radical cation and an inaccessible D(0)/D(1) conical intersection: An MMVB, RASSCF, and TD-DFT computational study
Andrei M Tokmachev, Martial Boggio-Pasqua, David Mendive-Tapia, et al.
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of 8