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The Journal of Chemical Physics|December 3, 2008
Is it possible to determine rigorous magnetic Hamiltonians in spin s = 1 systems from density functional theory calculations?Pierre Labèguerie, Corentin Boilleau, Roland Bastardis, et al.Physical Chemistry Chemical Physics : PCCP|March 3, 2026
Unraveling the magnetoelectric effect using electric field-controlled magnetic anisotropy: a theoretical studyFlaurent Heully-Alary, Barthélémy Pradines, Benjamin Cahier, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|September 15, 2021
Trinuclear Cyanido-Bridged [Cr2 Fe] Complexes: To Be or not to Be a Single-Molecule Magnet, a Matter of StraightnessCéline Pichon, Nicolas Suaud, Valentin Jubault, et al.Journal of Computational Chemistry|May 22, 2012
Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculationsZahra Tabookht, Xavier López, Coen de Graaf, et al.Journal of Chemical Theory and Computation|November 27, 2015
Universal Theoretical Approach to Extract Anisotropic Spin HamiltoniansRémi Maurice, Roland Bastardis, Coen de Graaf, et al.Journal of the American Chemical Society|December 12, 2002
Electron delocalization in mixed-valence Keggin polyoxometalates. Ab initio calculation of the local effective transfer integrals and its consequences on the spin couplingNicolas Suaud, Alejandro Gaita-Ariño, Juan Modesto Clemente-Juan, et al.Inorganic Chemistry|May 24, 2008
Role of the electron transfer and magnetic exchange interactions in the magnetic properties of mixed-valence polyoxovanadate complexesCarmen J Calzado, Juan M Clemente-Juan, Eugenio Coronado, et al.The Journal of Chemical Physics|June 15, 2022
Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C4n ringsGrégoire David, Nadia Ben Amor, Tao Zeng, et al.Chemical Communications (Cambridge, England)|September 12, 2013
Modelling electric field control of the spin state in the mixed-valence polyoxometalate [GeV14O40]8-Salvador Cardona-Serra, Juan M Clemente-Juan, Alejandro Gaita-Ariño, et al.Journal of the American Chemical Society|January 30, 2025
Assessing the Robustness of the Clock Transition in a Mononuclear S = 1 Ni(II) Complex Spin QubitIdris Tlemsani, François Lambert, Nicolas Suaud, et al.Pageof 5