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Paul Geerlings

Showing results (71-80 of 165) with videos related to

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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 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.
The Journal of Biological Chemistry|July 18, 2002
A nucleophile activation dyad in ribonucleases. A combined X-ray crystallographic/ab initio quantum chemical studyPierre Mignon, Jan Steyaert, Remy Loris, 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.
Chemistry (Weinheim an Der Bergstrasse, Germany)|July 20, 2007
Understanding the Woodward-Hoffmann rules by using changes in electron densityPaul W Ayers, Christophe Morell, Frank De Proft, et al.
The Journal of Physical Chemistry. A|July 13, 2006
Spin-polarized conceptual density functional theory study of the regioselectivity in the [2+2] photocycloaddition of enones to substituted alkenesF De Proft, S Fias, C Van Alsenoy, et al.
Pageof 17

Showing results (71-80 of 165) with videos related to

Sort By:
Pageof 17
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 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.
The Journal of Biological Chemistry|July 18, 2002
A nucleophile activation dyad in ribonucleases. A combined X-ray crystallographic/ab initio quantum chemical studyPierre Mignon, Jan Steyaert, Remy Loris, 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.
Chemistry (Weinheim an Der Bergstrasse, Germany)|July 20, 2007
Understanding the Woodward-Hoffmann rules by using changes in electron densityPaul W Ayers, Christophe Morell, Frank De Proft, et al.
The Journal of Physical Chemistry. A|July 13, 2006
Spin-polarized conceptual density functional theory study of the regioselectivity in the [2+2] photocycloaddition of enones to substituted alkenesF De Proft, S Fias, C Van Alsenoy, et al.
Pageof 17