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Physical Review Letters|February 28, 2002
Ab initio evaluation of the charge ordering in alpha'NaV2O5Nicolas Suaud, Marie-Bernadette Lepetit
The Journal of Chemical Physics|December 20, 2012
Ab initio study of the influence of structural parameters on the potential energy surfaces of spin-crossover Fe(II) model compoundsCorentin Boilleau, Nicolas Suaud, Nathalie Guihéry
The Journal of Physical Chemistry. A|December 5, 2014
In search of a rational dressing of intermediate effective HamiltoniansBarthélémy Pradines, Nicolas Suaud, Jean-Paul Malrieu
Inorganic Chemistry|October 24, 2001
Ab Initio Calculations of the Magnetic Coupling between a Ni(II) Ion and Two Nitroxide Radicals in cis and trans PositionsNicolas Suaud, Hélène Bolvin, Jean-Pierre Daudey
Chemistry (Weinheim an Der Bergstrasse, Germany)|June 24, 2010
Theoretical design of high-spin polycyclic hydrocarbonsGeorges Trinquier, Nicolas Suaud, Jean-Paul Malrieu
Physical Chemistry Chemical Physics : PCCP|January 12, 2016
An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clustersLéo Dontot, Nicolas Suaud, Mathias Rapacioli, et al.
The Journal of Chemical Physics|December 1, 2022
Impact of the electric field on isotropic and anisotropic spin Hamiltonian parametersBarthélémy Pradines, Benjamin Cahier, Nicolas Suaud, et al.
The Journal of Chemical Physics|November 30, 2006
Competition between double exchange and purely magnetic Heisenberg models in mixed valence systems: application to half-doped manganitesRoland Bastardis, Nathalie Guihéry, Nicolas Suaud, et al.
The Journal of Chemical Physics|October 31, 2021
Extraction of giant Dzyaloshinskii-Moriya interaction from ab initio calculations: First-order spin-orbit coupling model and methodological studyMohammed-Amine Bouammali, Nicolas Suaud, Rémi Maurice, et al.
The Journal of Chemical Physics|August 6, 2024
Physical origin of the anisotropic exchange tensor close to the first-order spin-orbit coupling regime and impact of the electric field on its magnitudeFlaurent Heully-Alary, Barthélémy Pradines, Nicolas Suaud, et al.
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