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	1 2 3 4	Sort  Relevance  Author A→Z  Author Z→A  Title A→Z  Title Z→A  Date de publication croissante  Date de publication décroissante  Date de dépôt croissante  Date de dépôt décroissante Number 30 results per page 50 results per page 100 results per page × Merci d'indiquer la raison de votre demande Annuler Envoyer la demande  Tools  o  Export XML-TEI BibTeX EndNote CSV PDF RTF  Advanced export...  Syndicated feeds RSS ATOM
	hal-00003621v1  Preprints, Working Papers, ... Mohamad Al Hajj, Jean-Paul Malrieu, Nathalie Guihéry. A renormalized excitonic method in terms of block excitations. Application to spin lattices 2004
	hal-01401590v1  Journal articles Emmanuel Giner, Lorenzo Tenti, Celestino Angeli, Jean-Paul Malrieu. The “Fermi hole” and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function Journal of Chemical Physics, American Institute of Physics, 2016, 145 (12), pp.124114. ⟨10.1063/1.4963018⟩
	hal-00832884v1  Journal articles Isabelle Dixon, Fabienne Alary, Jean-Louis Heully. Electronic peculiarities of the excited states of [RuN5C]+ vs. [RuN6]2+ polypyridine complexes: insight from theory. Dalton Transactions, Royal Society of Chemistry, 2010, 39 (45), pp.10959-66. ⟨10.1039/c0dt00563k⟩
	hal-00866257v1  Journal articles Zexing Qu, Shushu Zhang, Chungen Liu, Jean-Paul Malrieu. Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain. Journal of Chemical Physics, American Institute of Physics, 2011, 134 (2), pp.021101/1-021101/4. ⟨10.1063/1.3533363⟩
	hal-01192652v1  Journal articles Isabelle Dixon, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully. Reversing the relative 3MLCT–3MC order in Fe(II) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe(II) complexes Dalton Transactions, Royal Society of Chemistry, 2015, 44 (30), pp.13498-13503. ⟨10.1039/C5DT01214G⟩
	hal-01906905v1  Journal articles Jean-Paul Malrieu, Vincent Robert. Evaluation of the aromatic contribution to the energy of periodic lattices Journal of Physical Organic Chemistry, Wiley, 2006, 19 (1), pp.10 - 17. ⟨10.1002/poc.992⟩
	hal-00866837v1  Journal articles Sophie Hoyau, Daniel Maynau, Jean-Paul Malrieu. A regionally contracted multireference configuration interaction method: general theory and results of an incremental version. Journal of Chemical Physics, American Institute of Physics, 2011, 134 (5), pp.054125/1-054125/12. ⟨10.1063/1.3533777⟩
	jpa-00210197v1  Journal articles Daniel Maynau, M.A. Garcia-Bach, Jean-Paul Malrieu. Foundation of Heisenberg Hamiltonians for systems with several active electrons per centre : acetylene and polyines Journal de Physique, 1986, 47 (2), pp.207-216. ⟨10.1051/jphys:01986004702020700⟩
	hal-00907791v1  Journal articles Stefano Evangelisti, Nathalie Guihéry, Thierry Leininger, Jean-Paul Malrieu, Daniel Maynau et al.  Local orbitals for quasi-degenerate systems Journal of Molecular Structure: THEOCHEM, Elsevier, 2004, 709, pp.1
	hal-00866874v1  Journal articles Mikaël Kepenekian, Vincent Robert, Corentin Boilleau, Jean-Paul Malrieu. A bottom-up valence bond derivation of excitation energies in 1D-like delocalized systems. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14 (4), pp.1381-1388. ⟨10.1039/c1cp23390d⟩
	hal-01630743v1  Journal articles Georges Trinquier, Jean-Paul Malrieu. Spreading out spin density in polyphenalenyl radicals Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (40), pp.27623-27642 ⟨10.1039/C7CP04930G⟩
	hal-01622130v1  Journal articles Isabelle Dixon, Jean-Louis Heully, Fabienne Alary, Elliott Paul. Theoretical illumination of highly original photoreactive 3MC states and the mechanism of the photochemistry of Ru(II) tris(bidentate) complexes Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (40), pp.27765-27778. ⟨10.1039/C7CP05532C⟩
	hal-00866164v1  Journal articles Remi Chauvin, Christine Lepetit, Paul Fowler, Jean-Paul Malrieu. The chemical roots of the matching polynomial Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2010, 12 (20), pp.5295-5306. ⟨10.1039/b923893j⟩
	hal-00864023v1  Journal articles Thibaut Térencio, Roland Bastardis, Nicolas Suaud, Daniel Maynau, Jacques Bonvoisin et al.  Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (26), pp.12314-12320. ⟨10.1039/c1cp20179d⟩
	hal-01170712v1  Journal articles Nicolas Ferrè, Nathalie Guihéry, Jean-Paul Malrieu. Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (22), pp.14375-14382. ⟨10.1039/C4CP05531D⟩
	hal-00952085v1  Journal articles Mickaël Gicquel, Jean-Louis Heully, Christine Lepetit, Remi Chauvin. Carbo-[3]oxocarbon and its isomers: evaluation of the stability and of the electron delocalization Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2008, 10, pp.3578-3589. ⟨10.1039/B718817J⟩
	hal-00003623v1  Journal articles Mohamad Al Hajj, Jean-Paul Malrieu. A self-consistent perturbative evaluation of ground state energies: application to cohesive energies of spin lattices Physical Review B : Condensed matter and materials physics, American Physical Society, 2004, 70, pp.184441. ⟨10.1103/PhysRevB.70.184441⟩
	hal-00907097v1  Journal articles I. De Moreira, Nicolas Suaud, Nathalie Guihéry, Jean-Paul Malrieu, R. Caballol et al.  Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site Physical Review B : Condensed matter and materials physics, American Physical Society, 2002, 66, pp.134430. ⟨10.1103/PHYSREVB.66.134430⟩
	hal-00003625v1  Journal articles Mohamad Al Hajj, Nathalie Guihéry, Jean-Paul Malrieu, Peter Wind. Theoretical studies of the phase transition in the anisotropic 2-D square spin lattice Physical Review B : Condensed matter and materials physics, American Physical Society, 2004, 70, pp.094415. ⟨10.1103/PhysRevB.70.094415⟩
	hal-00975856v1  Conference papers Carmen J Calzado, Jean-Paul Malrieu, Daniel Maynau. Approaches to dealing with high-sized polynuclear systems with ab initio methods International Conference on Computational Methods in Science and Engineering, Sep 2007, Corfu, Greece. pp.291-294
	hal-00003423v1  Journal articles Jean-Louis Heully, Yannick Carissan, Nathalie Guihéry, Fabienne Alary. A study of the correlation effects upon the modelization of the double exchange phenomenon Journal of Chemical Physics, American Institute of Physics, 2004, 121, pp.9453. ⟨10.1063/1.1806415⟩
	hal-01298011v1  Journal articles Emmanuel Giner, G David, Anthony Scemama, Jean-Paul Malrieu. A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism Journal of Chemical Physics, American Institute of Physics, 2016, 144 (6), pp.064101. ⟨10.1063/1.4940781⟩
	hal-00864802v1  Journal articles Esther Coulaud, Nathalie Guihéry, Jean-Paul Malrieu, Denis Hagebaum-Reignier, Didier Siri et al.  Analysis of the physical contributions to magnetic couplings in broken symmetry density functional theory approach. Journal of Chemical Physics, American Institute of Physics, 2012, 137 (11), pp.114106. ⟨10.1063/1.4752412⟩
	hal-01907038v1  Journal articles Vincent Robert, Jean-Paul Malrieu. Relative importance of local and collective effects in the distortivity of one-dimensional chains Journal of Chemical Physics, American Institute of Physics, 2004, 120 (18), pp.8853 - 8861. ⟨10.1063/1.1701738⟩
	hal-00865814v1  Journal articles Carmen Calzado, Celestino Angeli, David Taratiel, Rosa Caballol, Jean-Paul Malrieu. Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (4), pp.044327/1-044327/14. ⟨10.1063/1.3185506⟩
	hal-01539065v1  Journal articles Emmanuel Giner, Celestino Angeli, Yann Garniron, Anthony Scemama, Jean-Paul Malrieu. A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves Journal of Chemical Physics, American Institute of Physics, 2017, 146 (22), pp.224108. ⟨10.1063/1.4984616⟩
	hal-00907036v1  Journal articles Pierre Labèguerie, Corentin Boilleau, Roland Bastardis, Nicolas Suaud, Nathalie Guihéry et al.  Is it possible to determine rigorous magnetic Hamiltonians in spin s = 1 systems from density functional theory calculations? Journal of Chemical Physics, American Institute of Physics, 2008, 129 (15), pp.154110. ⟨10.1063/1.2993263⟩
	hal-01522756v1  Journal articles Yann Garniron, Emmanuel Giner, Jean-Paul Malrieu, Anthony Scemama. Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster Journal of Chemical Physics, American Institute of Physics, 2017, 146 (15), pp.154107. ⟨10.1063/1.4980034⟩
	hal-00968574v1  Journal articles Mohamad Al Hajj, Jean-Paul Malrieu. On the spin gaps of conjugated hydrocarbon polymers Journal of Chemical Physics, American Institute of Physics, 2007, 127 (14), pp.144902. ⟨10.1063/1.2764028⟩
	hal-00951057v1  Journal articles Nadia Ben Amor, Daniel Maynau, Jean-Paul Malrieu, Antonio Monari. Restoring the size consistency of multireference configuration interactions through class dressings: Applications to ground and excited states Journal of Chemical Physics, American Institute of Physics, 2008, 129, pp.064112. ⟨10.1063/1.2938371⟩
	1 2 3 4	Sort  Relevance  Author A→Z  Author Z→A  Title A→Z  Title Z→A  Date de publication croissante  Date de publication décroissante  Date de dépôt croissante  Date de dépôt décroissante Number 30 results per page 50 results per page 100 results per page  Tools  o  Export XML-TEI BibTeX EndNote CSV PDF RTF  Advanced export...  Syndicated feeds RSS ATOM