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	Pour les 18 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page :	triés par Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante

		Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C-4n rings Grégoire David , Gregoire David , Nadia Ben Amor , Tao Zeng , Nicolas Suaud , et al. Journal of Chemical Physics, 2022, 156 (22), pp.224104. ⟨10.1063/5.0090129⟩ Article dans une revue hal-03711124v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		What governs magnetic exchange couplings in radical-bridged dinuclear complexes? Grégoire David , Gwenhaël Duplaix-Rata , Boris Le Guennic Physical Chemistry Chemical Physics, 2024, Physical Chemistry Chemical Physics : Pccp, 26 (11), pp.8952-8964. ⟨10.1039/d3cp06243k⟩ Article dans une revue hal-04513130v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Frustration, ring exchange, and the absence of long-range order in EtMe 3 Sb [ Pd ( dmit ) 2 ] 2 : From first principles to many-body theory E. Kenny , G. David , Nicolas Ferré , A. Jacko , B. Powell 2023 Pré-publication, Document de travail hal-02546774v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds? Grégoire David , Nathalie Guihéry , Nicolas Ferré Journal of Chemical Theory and Computation, 2017, 13 (12), pp.6253-6265. ⟨10.1021/acs.jctc.7b00976⟩ Article dans une revue hal-01684116v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory Tom Irons , Lucy Spence , Grégoire David , Benjamin Speake , Trygve Helgaker , et al. Journal of Physical Chemistry A, 2020, 124 (7), pp.1321-1333. ⟨10.1021/acs.jpca.9b10833⟩ Article dans une revue hal-03519777v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Qualitative Views on the Polyradical Character of Long Acenes Georges Trinquier , Grégoire David , Jean-Paul Malrieu Journal of Physical Chemistry A, 2018, 122 (34), pp.6926-6933. ⟨10.1021/acs.jpca.8b03344⟩ Article dans une revue hal-01873571v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A Cu12 Metallacycle Assembled from Four C3-Symmetric Spin Frustrated Triangular Units Basharat Ali , Grégoire David , Frédéric Gendron , Xiao-Lei Li , Olivier Cador , et al. Magnetochemistry, 2023, 9 (5), pp.122. ⟨10.3390/magnetochemistry9050122⟩ Article dans une revue hal-04128303v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory Grégoire David , Frank Wennmohs , Frank Neese , Nicolas Ferré Inorganic Chemistry, 2018, 57 (20), pp.12769-12776. ⟨10.1021/acs.inorgchem.8b01970⟩ Article dans une revue hal-02053142v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs Yann Garniron , Thomas Applencourt , Kevin Gasperich , Anouar Benali , Anthony Ferté , et al. Journal of Chemical Theory and Computation, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩ Article dans une revue hal-02045595v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		An Embedded Fragment Method for Molecules in Strong Magnetic Fields Benjamin T Speake , Tom J P Irons , Meilani Wibowo , Andrew G Johnson , Grégoire David , et al. Journal of Chemical Theory and Computation, 2022, 18 (12), pp.7412-7427. ⟨10.1021/acs.jctc.2c00865⟩ Article dans une revue hal-03886908v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Revisiting magnetic exchange couplings in heterodinuclear complexes through the decomposition method in KS-DFT Gwenhaël Duplaix-Rata , Boris Le Guennic , Gregoire David Physical Chemistry Chemical Physics, 2023, 25 (20), pp.14170-14178. ⟨10.1039/d3cp00697b⟩ Article dans une revue hal-04115743v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches Grégoire David , Tom Irons , Adam Fouda , James Furness , Andrew Teale Journal of Chemical Theory and Computation, 2021, 17 (9), pp.5492-5508. ⟨10.1021/acs.jctc.1c00236⟩ Article dans une revue hal-03519725v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Scrutinizing "invisible" astatine: A challenge for modern density functionals Dumitru-Claudiu Sergentu , Grégoire David , Gilles F Montavon , Rémi Maurice , Nicolas Galland Journal of Computational Chemistry, 2016, 37, pp.1345-1354. ⟨10.1002/jcc.24326⟩ Article dans une revue istex in2p3-01312975v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism Emmanuel Giner , Grégoire David , Anthony Scemama , Jean-Paul Malrieu Journal of Chemical Physics, 2016, 144 (6), pp.064101. ⟨10.1063/1.4940781⟩ Article dans une revue hal-01298011v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Optimizing Molecular Geometries in Strong Magnetic Fields Tom Irons , Grégoire David , Andrew Teale Journal of Chemical Theory and Computation, 2021, 17 (4), pp.2166-2185. ⟨10.1021/acs.jctc.0c01297⟩ Article dans une revue hal-03519727v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations Grégoire David , Nicolas Ferré , Georges Trinquier , Jean-Paul Malrieu Journal of Chemical Physics, 2020, 153 (5), pp.054120. ⟨10.1063/5.0011734⟩ Article dans une revue hal-02913985v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Consistent Evaluation of Magnetic Exchange Couplings in Multicenter Compounds in KS-DFT: The Recomposition Method Grégoire David , Nicolas Ferré , Boris Le Guennic Journal of Chemical Theory and Computation, 2023, 19 (1), pp.157-173. ⟨10.1021/acs.jctc.2c01022⟩ Article dans une revue hal-03897782v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Consistent spin decontamination of broken-symmetry calculations of diradicals Grégoire David , Georges Trinquier , Jean-Paul Malrieu Journal of Chemical Physics, 2020, 153 (19), pp.194107. ⟨10.1063/5.0029201⟩ Article dans une revue hal-03519729v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More