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Frank De Proft

Showing results (61-70 of 211) with videos related to

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The Journal of Physical Chemistry. A|December 17, 2008
Theoretical study of the regioselectivity of [2 + 2] photocycloaddition reactions of acrolein with olefinsPablo Jaque, Alejandro Toro-Labbé, Paul Geerlings, et al.
Physical Chemistry Chemical Physics : PCCP|November 9, 2007
On the position of the potential wall in DFT temporary anion calculationsNick Sablon, Frank De Proft, Paul Geerlings, et al.
The Journal of Chemical Physics|December 15, 2006
Woodward-Hoffmann rules in density functional theory: initial hardness responseFrank De Proft, Paul W Ayers, Stijn Fias, et al.
Physical Chemistry Chemical Physics : PCCP|May 8, 2009
Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potentialAlex Borgoo, David J Tozer, Paul Geerlings, et al.
Journal of Biomolecular Structure & Dynamics|April 26, 2014
How does the protein environment optimize the thermodynamics of thiol sulfenylation? Insights from model systems to QM/MM calculations on human 2-Cys peroxiredoxinJulianna Oláh, Laura van Bergen, Frank De Proft, et al.
Journal of Chemical Theory and Computation|November 21, 2015
Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for AtomsZino Boisdenghien, Christian Van Alsenoy, Frank De Proft, et al.
The Journal of Chemical Physics|September 22, 2022
Properties of the density functional response kernels and its implications on chemistryStijn Fias, Paul W Ayers, Frank De Proft, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|November 22, 2012
Halogen bonding from a hard and soft acids and bases perspective: investigation by using density functional theory reactivity indicesBalazs Pinter, Nick Nagels, Wouter A Herrebout, et al.
The Journal of Chemical Physics|June 22, 2007
Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functionsNick Sablon, Frank De Proft, Paul W Ayers, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 23, 2011
Using DFT in search for support effects during methanol oxidation on supported molybdenum oxidesTim Fievez, Paul Geerlings, Bert M Weckhuysen, et al.
Pageof 22

Showing results (61-70 of 211) with videos related to

Sort By:
Pageof 22
The Journal of Physical Chemistry. A|December 17, 2008
Theoretical study of the regioselectivity of [2 + 2] photocycloaddition reactions of acrolein with olefinsPablo Jaque, Alejandro Toro-Labbé, Paul Geerlings, et al.
Physical Chemistry Chemical Physics : PCCP|November 9, 2007
On the position of the potential wall in DFT temporary anion calculationsNick Sablon, Frank De Proft, Paul Geerlings, et al.
The Journal of Chemical Physics|December 15, 2006
Woodward-Hoffmann rules in density functional theory: initial hardness responseFrank De Proft, Paul W Ayers, Stijn Fias, et al.
Physical Chemistry Chemical Physics : PCCP|May 8, 2009
Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potentialAlex Borgoo, David J Tozer, Paul Geerlings, et al.
Journal of Biomolecular Structure & Dynamics|April 26, 2014
How does the protein environment optimize the thermodynamics of thiol sulfenylation? Insights from model systems to QM/MM calculations on human 2-Cys peroxiredoxinJulianna Oláh, Laura van Bergen, Frank De Proft, et al.
Journal of Chemical Theory and Computation|November 21, 2015
Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for AtomsZino Boisdenghien, Christian Van Alsenoy, Frank De Proft, et al.
The Journal of Chemical Physics|September 22, 2022
Properties of the density functional response kernels and its implications on chemistryStijn Fias, Paul W Ayers, Frank De Proft, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|November 22, 2012
Halogen bonding from a hard and soft acids and bases perspective: investigation by using density functional theory reactivity indicesBalazs Pinter, Nick Nagels, Wouter A Herrebout, et al.
The Journal of Chemical Physics|June 22, 2007
Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functionsNick Sablon, Frank De Proft, Paul W Ayers, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 23, 2011
Using DFT in search for support effects during methanol oxidation on supported molybdenum oxidesTim Fievez, Paul Geerlings, Bert M Weckhuysen, et al.
Pageof 22