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Paul Geerlings

Showing results (121-130 of 165) with videos related to

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The Journal of Chemical Physics|May 12, 2009
Accurate interaction energies at density functional theory level by means of an efficient dispersion correctionAlisa Krishtal, Kenno Vanommeslaeghe, András Olasz, et al.
The Journal of Physical Chemistry Letters|November 4, 2024
Slope of the Delocalization Function Is Proportional to Analytical HardnessBin Wang, Paul Geerlings, Farnaz Heidar-Zadeh, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|November 10, 2020
Mechanochemically Triggered Topology Changes in Expanded PorphyrinsTom Bettens, Marvin Hoffmann, Mercedes Alonso, et al.
The Journal of Organic Chemistry|October 22, 2008
An intrinsic radical stability scale from the perspective of bond dissociation enthalpies: a companion to radical electrophilicitiesFreija De Vleeschouwer, Veronique Van Speybroeck, Michel Waroquier, et al.
Physical Chemistry Chemical Physics : PCCP|October 24, 2012
Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivativesFreija De Vleeschouwer, Weitao Yang, David N Beratan, et al.
Journal of Chemical Theory and Computation|February 4, 2025
Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional TheoryBin Wang, Paul Geerlings, Farnaz Heidar-Zadeh, et al.
The Journal of Physical Chemistry. A|July 2, 2011
Theoretical study on the regioselectivity of the B80 buckyball in electrophilic and nucleophilic reactions using DFT-based reactivity indicesJules Tshishimbi Muya, Frank De Proft, Paul Geerlings, et al.
Chemical Science|June 3, 2022
Extending conceptual DFT to include external variables: the influence of magnetic fieldsRobin Francotte, Tom J P Irons, Andrew M Teale, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|April 21, 2012
Electronic structure and aromaticity of graphene nanoribbonsFrancisco J Martín-Martínez, Stijn Fias, Gregory Van Lier, et al.
Journal of Nanoscience and Nanotechnology|November 14, 2009
Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubesGregory Van Lier, Christopher P Ewels, Montserrat Cases-Amat, et al.
Pageof 17

Showing results (121-130 of 165) with videos related to

Sort By:
Pageof 17
The Journal of Chemical Physics|May 12, 2009
Accurate interaction energies at density functional theory level by means of an efficient dispersion correctionAlisa Krishtal, Kenno Vanommeslaeghe, András Olasz, et al.
The Journal of Physical Chemistry Letters|November 4, 2024
Slope of the Delocalization Function Is Proportional to Analytical HardnessBin Wang, Paul Geerlings, Farnaz Heidar-Zadeh, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|November 10, 2020
Mechanochemically Triggered Topology Changes in Expanded PorphyrinsTom Bettens, Marvin Hoffmann, Mercedes Alonso, et al.
The Journal of Organic Chemistry|October 22, 2008
An intrinsic radical stability scale from the perspective of bond dissociation enthalpies: a companion to radical electrophilicitiesFreija De Vleeschouwer, Veronique Van Speybroeck, Michel Waroquier, et al.
Physical Chemistry Chemical Physics : PCCP|October 24, 2012
Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivativesFreija De Vleeschouwer, Weitao Yang, David N Beratan, et al.
Journal of Chemical Theory and Computation|February 4, 2025
Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional TheoryBin Wang, Paul Geerlings, Farnaz Heidar-Zadeh, et al.
The Journal of Physical Chemistry. A|July 2, 2011
Theoretical study on the regioselectivity of the B80 buckyball in electrophilic and nucleophilic reactions using DFT-based reactivity indicesJules Tshishimbi Muya, Frank De Proft, Paul Geerlings, et al.
Chemical Science|June 3, 2022
Extending conceptual DFT to include external variables: the influence of magnetic fieldsRobin Francotte, Tom J P Irons, Andrew M Teale, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|April 21, 2012
Electronic structure and aromaticity of graphene nanoribbonsFrancisco J Martín-Martínez, Stijn Fias, Gregory Van Lier, et al.
Journal of Nanoscience and Nanotechnology|November 14, 2009
Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubesGregory Van Lier, Christopher P Ewels, Montserrat Cases-Amat, et al.
Pageof 17