Showing results (1-10 of 84) with videos related to
Sort By:
Pageof 9
The Journal of Chemical Physics|July 20, 2023
From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatmentsJean-Paul Malrieu, Jean-Louis HeullyThe Journal of Physical Chemistry. A|September 27, 2008
Direct evaluation of cyclic contributions to the pi energy of conjugated hydrocarbons from strongly localized zero-order picturesJean-Paul Malrieu, Mickaël Gicquel, Patrick W Fowler, et al.Physical Chemistry Chemical Physics : PCCP|October 6, 2017
Spreading out spin density in polyphenalenyl radicalsGeorges Trinquier, Jean-Paul MalrieuAngewandte Chemie (International Ed. in English)|November 2, 2019
Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage SettingRoald Hoffmann, Jean-Paul MalrieuChemistry (Weinheim an Der Bergstrasse, Germany)|November 4, 2014
Kekulé versus Lewis: when aromaticity prevents electron pairing and imposes polyradical characterGeorges Trinquier, Jean-Paul MalrieuAngewandte Chemie (International Ed. in English)|November 2, 2019
Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better or WorseRoald Hoffmann, Jean-Paul MalrieuThe Journal of Chemical Physics|June 10, 2016
Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicalsJean-Paul Malrieu, Georges TrinquierThe Journal of Chemical Physics|July 23, 2004
A local approach to delocalized electronic systems: semilocal evaluation of the cohesive energies of tight-binding HamiltoniansJean-Paul Malrieu, Vincent RobertThe Journal of Physical Chemistry. A|October 18, 2008
Aromaticity: an ab initio evaluation of the properly cyclic delocalization energy and the pi-delocalization energy distortivity of benzeneCelestino Angeli, Jean-Paul MalrieuAngewandte Chemie (International Ed. in English)|November 2, 2019
Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward ConsilienceRoald Hoffmann, Jean-Paul MalrieuPageof 9