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Evert Jan Baerends

Showing results (1-10 of 82) with videos related to

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The Journal of Chemical Physics|August 10, 2018
Density functional approximations for orbital energies and total energies of molecules and solidsEvert Jan Baerends
Journal of the American Chemical Society|May 3, 2013
A frontier orbital study with ab initio molecular dynamics of the effects of solvation on chemical reactivity: solvent-induced orbital control in FeO-activated hydroxylation reactionsLeonardo Bernasconi, Evert Jan Baerends
Journal of Computational Chemistry|January 3, 2013
Assessment of density functional methods for reaction energetics: iridium-catalyzed water oxidation as case studyAndranik Kazaryan, Evert Jan Baerends
Inorganic Chemistry|December 17, 2008
Generation of ferryl species through dioxygen activation in iron/EDTA systems: a computational studyLeonardo Bernasconi, Evert Jan Baerends
The Journal of Chemical Physics|June 1, 2015
Real-space representation of electron correlation in π-conjugated systemsJian Wang, Evert Jan Baerends
The Journal of Chemical Physics|July 21, 2004
Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitationsOleg Gritsenko, Evert Jan Baerends
Physical Review Letters|January 21, 2022
Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant EnergyJian Wang, Evert Jan Baerends
The Journal of Chemical Physics|February 14, 2006
A simple natural orbital mechanism of "pure" van der Waals interaction in the lowest excited triplet state of the hydrogen moleculeOleg Gritsenko, Evert Jan Baerends
The Journal of Chemical Physics|January 18, 2006
Coupled-perturbed density-matrix functional theory equations. Application to static polarizabilitiesKatarzyna Pernal, Evert Jan Baerends
The Journal of Physical Chemistry. A|January 20, 2006
First hyperpolarizability of a sesquifulvalene transition metal complex by time-dependent density-functional theoryWolfgang Hieringer, Evert Jan Baerends
Pageof 9

Showing results (1-10 of 82) with videos related to

Sort By:
Pageof 9
The Journal of Chemical Physics|August 10, 2018
Density functional approximations for orbital energies and total energies of molecules and solidsEvert Jan Baerends
Journal of the American Chemical Society|May 3, 2013
A frontier orbital study with ab initio molecular dynamics of the effects of solvation on chemical reactivity: solvent-induced orbital control in FeO-activated hydroxylation reactionsLeonardo Bernasconi, Evert Jan Baerends
Journal of Computational Chemistry|January 3, 2013
Assessment of density functional methods for reaction energetics: iridium-catalyzed water oxidation as case studyAndranik Kazaryan, Evert Jan Baerends
Inorganic Chemistry|December 17, 2008
Generation of ferryl species through dioxygen activation in iron/EDTA systems: a computational studyLeonardo Bernasconi, Evert Jan Baerends
The Journal of Chemical Physics|June 1, 2015
Real-space representation of electron correlation in π-conjugated systemsJian Wang, Evert Jan Baerends
The Journal of Chemical Physics|July 21, 2004
Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitationsOleg Gritsenko, Evert Jan Baerends
Physical Review Letters|January 21, 2022
Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant EnergyJian Wang, Evert Jan Baerends
The Journal of Chemical Physics|February 14, 2006
A simple natural orbital mechanism of "pure" van der Waals interaction in the lowest excited triplet state of the hydrogen moleculeOleg Gritsenko, Evert Jan Baerends
The Journal of Chemical Physics|January 18, 2006
Coupled-perturbed density-matrix functional theory equations. Application to static polarizabilitiesKatarzyna Pernal, Evert Jan Baerends
The Journal of Physical Chemistry. A|January 20, 2006
First hyperpolarizability of a sesquifulvalene transition metal complex by time-dependent density-functional theoryWolfgang Hieringer, Evert Jan Baerends
Pageof 9