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Showing results (31-40 of 54) with videos related to

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The Journal of Chemical Physics|July 23, 2004
On the importance of the "density per particle" (shape function) in the density functional theoryF De Proft, P W Ayers, K D Sen, et al.
Journal of Chemical Theory and Computation|November 24, 2015
Evaluating London Dispersion Interactions in DFT: A Nonlocal Anisotropic Buckingham-Hirshfeld ModelA Krishtal, D Geldof, K Vanommeslaeghe, et al.
The Journal of Organic Chemistry|June 9, 2001
Theoretical Study of [2 + 1] cycloaddition of CO and CS to acetylenes forming cyclopropenones and cyclopropenethionesL T Nguyen, F De Proft, M T Nguyen, et al.
The Journal of Chemical Physics|August 22, 2008
Dual descriptors within the framework of spin-polarized density functional theoryE Chamorro, P Pérez, M Duque, et al.
The Journal of Physical Chemistry. A|July 13, 2006
Relative stability of mixed [3 + 1] Tc and Re complexes: a computational and conceptual DFT studyB Safi, J Mertens, F De Proft, et al.
Physical Chemistry Chemical Physics : PCCP|January 23, 2010
On the applicability of local softness and hardnessM Torrent-Sucarrat, F De Proft, P W Ayers, et al.
Physical Chemistry Chemical Physics : PCCP|May 9, 2017
Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocompositesS Güryel, M Walker, P Geerlings, et al.
The Journal of Chemical Physics|March 10, 2015
Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilitiesT Stuyver, S Fias, F De Proft, et al.
The Journal of Physical Chemistry. B|July 21, 2006
DFT study of oxygen adsorption on modified nanostructured gold pyramidsF Tielens, J Andrés, M Van Brussel, et al.
Journal of Computational Chemistry|July 13, 2002
Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron densityF De Proft, C Van Alsenoy, A Peeters, et al.
Pageof 6

Showing results (31-40 of 54) with videos related to

Sort By:
Pageof 6
The Journal of Chemical Physics|July 23, 2004
On the importance of the "density per particle" (shape function) in the density functional theoryF De Proft, P W Ayers, K D Sen, et al.
Journal of Chemical Theory and Computation|November 24, 2015
Evaluating London Dispersion Interactions in DFT: A Nonlocal Anisotropic Buckingham-Hirshfeld ModelA Krishtal, D Geldof, K Vanommeslaeghe, et al.
The Journal of Organic Chemistry|June 9, 2001
Theoretical Study of [2 + 1] cycloaddition of CO and CS to acetylenes forming cyclopropenones and cyclopropenethionesL T Nguyen, F De Proft, M T Nguyen, et al.
The Journal of Chemical Physics|August 22, 2008
Dual descriptors within the framework of spin-polarized density functional theoryE Chamorro, P Pérez, M Duque, et al.
The Journal of Physical Chemistry. A|July 13, 2006
Relative stability of mixed [3 + 1] Tc and Re complexes: a computational and conceptual DFT studyB Safi, J Mertens, F De Proft, et al.
Physical Chemistry Chemical Physics : PCCP|January 23, 2010
On the applicability of local softness and hardnessM Torrent-Sucarrat, F De Proft, P W Ayers, et al.
Physical Chemistry Chemical Physics : PCCP|May 9, 2017
Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocompositesS Güryel, M Walker, P Geerlings, et al.
The Journal of Chemical Physics|March 10, 2015
Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilitiesT Stuyver, S Fias, F De Proft, et al.
The Journal of Physical Chemistry. B|July 21, 2006
DFT study of oxygen adsorption on modified nanostructured gold pyramidsF Tielens, J Andrés, M Van Brussel, et al.
Journal of Computational Chemistry|July 13, 2002
Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron densityF De Proft, C Van Alsenoy, A Peeters, et al.
Pageof 6