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Journal of Computational Chemistry
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February 23, 2008
Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments
Julien Pilmé, Jean-Philip Piquemal
Journal of Molecular Structure
|
September 26, 2007
Comments on the nature of the bonding in oxygenated dinuclear copper enzyme models
Jean-Philip Piquemal, Julien Pilmé
Molecules (Basel, Switzerland)
|
January 11, 2022
On the Quantum Chemical Nature of Lead(II) "Lone Pair"
Christophe Gourlaouen, Jean-Philip Piquemal
Interdisciplinary Sciences, Computational Life Sciences
|
July 20, 2010
Editorial: special issue on quantum mechanical modeling of biological systems
Jean-Philip Piquemal, Dennis Salahub
Frontiers in Molecular Biosciences
|
December 24, 2019
Accurate Biomolecular Simulations Account for Electronic Polarization
Josef Melcr, Jean-Philip Piquemal
The Journal of Chemical Physics
|
November 4, 2017
Preface: Special Topic: From Quantum Mechanics to Force Fields
Jean-Philip Piquemal, Kenneth D Jordan
Chemical Science
|
November 29, 2023
Force-field-enhanced neural network interactions: from local equivariant embedding to atom-in-molecule properties and long-range effects
Thomas Plé, Louis Lagardère, Jean-Philip Piquemal
Journal of Computational Chemistry
|
June 4, 2005
Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations
Nohad Gresh, Jean-Philip Piquemal, Morris Krauss
Journal of Chemical Theory and Computation
|
December 2, 2015
Fragment-Localized Kohn-Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis
Peter Reinhardt, Jean-Philip Piquemal, Andreas Savin
The Journal of Chemical Physics
|
November 4, 2017
The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces
Félix Aviat, Louis Lagardère, Jean-Philip Piquemal
Page
of 16
Search research articles
Search
Showing results (1-10 of 157) with videos related to
Sort By:
Page
of 16
Journal of Computational Chemistry
|
February 23, 2008
Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments
Julien Pilmé, Jean-Philip Piquemal
Journal of Molecular Structure
|
September 26, 2007
Comments on the nature of the bonding in oxygenated dinuclear copper enzyme models
Jean-Philip Piquemal, Julien Pilmé
Molecules (Basel, Switzerland)
|
January 11, 2022
On the Quantum Chemical Nature of Lead(II) "Lone Pair"
Christophe Gourlaouen, Jean-Philip Piquemal
Interdisciplinary Sciences, Computational Life Sciences
|
July 20, 2010
Editorial: special issue on quantum mechanical modeling of biological systems
Jean-Philip Piquemal, Dennis Salahub
Frontiers in Molecular Biosciences
|
December 24, 2019
Accurate Biomolecular Simulations Account for Electronic Polarization
Josef Melcr, Jean-Philip Piquemal
The Journal of Chemical Physics
|
November 4, 2017
Preface: Special Topic: From Quantum Mechanics to Force Fields
Jean-Philip Piquemal, Kenneth D Jordan
Chemical Science
|
November 29, 2023
Force-field-enhanced neural network interactions: from local equivariant embedding to atom-in-molecule properties and long-range effects
Thomas Plé, Louis Lagardère, Jean-Philip Piquemal
Journal of Computational Chemistry
|
June 4, 2005
Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations
Nohad Gresh, Jean-Philip Piquemal, Morris Krauss
Journal of Chemical Theory and Computation
|
December 2, 2015
Fragment-Localized Kohn-Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis
Peter Reinhardt, Jean-Philip Piquemal, Andreas Savin
The Journal of Chemical Physics
|
November 4, 2017
The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces
Félix Aviat, Louis Lagardère, Jean-Philip Piquemal
Page
of 16