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	hal-01071980v1 Journal articles Dayán Hernández, Hélène Bolvin. Magnetic properties of a fourfold degenerate state: Np4+ ion diluted in Cs2ZrCl6 crystal Journal of Electron Spectroscopy and Related Phenomena, Elsevier, 2014, 194, pp.74-80. ⟨10.1016/j.elspec.2014.03.002⟩
	hal-01071976v1 Journal articles Georges Trinquier, Vijay Gopal Chilkuri, Jean-Paul Malrieu. When a single hole aligns several spins: Double exchange in organic systems Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.204113. ⟨10.1063/1.4878498⟩
	hal-01684116v1 Journal articles I. Panfilova, Nathalie Guihéry, Nicolas Ferré. What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds? Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (12), pp.6253-6265. ⟨10.1021/acs.jctc.7b00976⟩
	hal-00937326v1 Journal articles Vijay Gopal Chilkuri, Georges Trinquier, Nadia Ben Amor, Jean-Paul Malrieu, Nathalie Guihéry. In Search of Organic Compounds Presenting a Double Exchange Phenomenon Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (11), pp.4805-4815. ⟨10.1021/ct4005855⟩
	hal-00864783v1 Journal articles Nicolas Suaud, Renaud Ruamps, Nathalie Guihéry, Jean-Paul Malrieu. A Strategy to Determine Appropriate Active Orbitals and Accurate Magnetic Couplings in Organic Magnetic Systems Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8 (11), pp.4127-4137. ⟨10.1021/ct300577y⟩
	hal-00864924v1 Journal articles Esther Coulaud, Jean-Paul Malrieu, Nathalie Guihéry, Nicolas Ferré. Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (8), pp.3429-3436. ⟨10.1021/ct400305h⟩
	hal-01149508v1 Journal articles Nicolas Suaud, Xavier López, Nadia Ben Amor, Nuno A. G. Bandeira, Coen de Graaf et al. Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (2), pp.550-559. ⟨10.1021/ct5010005⟩
	hal-00864773v1 Journal articles Zahra Tabookht, Xavier López, Coen de Graaf, Nathalie Guihéry, Nicolas Suaud et al. Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations. Journal of Computational Chemistry, Wiley, 2012, 33 (21), pp.1748-61. ⟨10.1002/jcc.23009⟩
	hal-00975832v1 Journal articles Jean-Paul Malrieu, Nathalie Guihéry, Carmen J Calzado, Celestino Angeli. Bond electron pair: Its relevance and analysis from the quantum chemistry point of view Journal of Computational Chemistry, Wiley, 2007, 28 (1), pp.35-50. ⟨10.1002/jcc.20546⟩
	hal-00866845v1 Journal articles Hongjiang Zhang, Jean-Paul Malrieu, Haibo Ma, Jing Ma. Implementation of renormalized excitonic method at ab initio level. Journal of Computational Chemistry, Wiley, 2012, 33 (1), pp.34-43. ⟨10.1002/jcc.21941⟩
	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-01377252v1 Journal articles Frédéric Gendron, Benjamin Pritchard, Hélène Bolvin, Jochen Autschbach. Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2− Dalton Transactions, Royal Society of Chemistry, 2015, 44, pp.19886-19900. ⟨10.1039/C5DT02858B⟩
	hal-00865823v1 Journal articles Hongjiang Zhang, Jean-Paul Malrieu, Peter Reinhardt, Jing Ma. Improved version of a local contracted configuration interaction of singles and doubles with partial inclusion of triples and quadruples. Journal of Chemical Physics, American Institute of Physics, 2010, 132 (3), pp.034108/1-034108/13. ⟨10.1063/1.3292605⟩
	hal-01298011v1 Journal articles Emmanuel Giner, Grégoire 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-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-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-00907038v1 Journal articles Roland Bastardis, Nathalie Guihéry, Nicolas Suaud, Coen de Graaf. Competition between double exchange and purely magnetic Heisenberg models in mixed valence systems: application to half-doped manganites. Journal of Chemical Physics, American Institute of Physics, 2006, 125 (19), pp.194708. ⟨10.1063/1.2375119⟩
	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-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-00952623v1 Journal articles Peter Reinhardt, H. Zhang, Jean-Paul Malrieu. A local contracted treatment of single and double excitations Journal of Chemical Physics, American Institute of Physics, 2008, 129 (16), pp.164106. ⟨10.1063/1.2996126⟩
	hal-00760776v1 Journal articles Jean-Baptiste Rota, Stefan Knecht, Timo Fleig, Dmitry Ganyushin, Trond Saue et al. Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods. Journal of Chemical Physics, American Institute of Physics, 2011, 135 (11), pp.114106. ⟨10.1063/1.3636084⟩
	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⟩
	hal-00866251v1 Journal articles Antonio Monari, Daniel Maynau, Jean-Paul Malrieu. Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems Journal of Chemical Physics, American Institute of Physics, 2010, 133 (4), pp.044106/1-044106/11. ⟨10.1063/1.3458642⟩
	hal-01525988v1 Journal articles Oier Arcelus, Nicolas Suaud, Nebil A. Katcho, Javier Carrasco. Insight from first principles into the stability and magnetism of alkali-metal superoxide nanoclusters Journal of Chemical Physics, American Institute of Physics, 2017, 146 (18), pp.184301. ⟨10.1063/1.4982891⟩
	hal-01334696v1 Journal articles Jean-Paul Malrieu, Georges Trinquier. Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicals Journal of Chemical Physics, American Institute of Physics, 2016, 144, pp.211101. ⟨10.1063/1.4953040⟩
	hal-00864812v1 Journal articles Corentin Boilleau, Nicolas Suaud, Nathalie Guihéry. Ab initio study of the influence of structural parameters on the potential energy surfaces of spin-crossover Fe(II) model compounds. Journal of Chemical Physics, American Institute of Physics, 2012, 137 (22), pp.224304/1-224304/9. ⟨10.1063/1.4768870⟩
	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⟩
	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-00951624v1 Journal articles Roland Bastardis, Nathalie Guihéry, Cohen de Graaf. Isotropic non-Heisenberg terms in the magnetic coupling of transition metal complexes Journal of Chemical Physics, American Institute of Physics, 2008, 129 (10), pp.104102. ⟨10.1063/1.2975336⟩
	1 2 3 4 5 6 Suivant Dernière	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 30 results per page 50 results per page 100 results per page o Export XML-TEI BibTeX EndNote CSV PDF RTF Advanced export... Syndicated feeds RSS ATOM

hal-01071980v1 Journal articles
Dayán Hernández, Hélène Bolvin. Magnetic properties of a fourfold degenerate state: Np4+ ion diluted in Cs2ZrCl6 crystal
Journal of Electron Spectroscopy and Related Phenomena, Elsevier, 2014, 194, pp.74-80. ⟨10.1016/j.elspec.2014.03.002⟩

hal-01071976v1 Journal articles
Georges Trinquier, Vijay Gopal Chilkuri, Jean-Paul Malrieu. When a single hole aligns several spins: Double exchange in organic systems
Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.204113. ⟨10.1063/1.4878498⟩

hal-01684116v1 Journal articles
I. Panfilova, Nathalie Guihéry, Nicolas Ferré. What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds?
Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (12), pp.6253-6265. ⟨10.1021/acs.jctc.7b00976⟩

hal-00937326v1 Journal articles
Vijay Gopal Chilkuri, Georges Trinquier, Nadia Ben Amor, Jean-Paul Malrieu, Nathalie Guihéry. In Search of Organic Compounds Presenting a Double Exchange Phenomenon
Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (11), pp.4805-4815. ⟨10.1021/ct4005855⟩

hal-00864783v1 Journal articles
Nicolas Suaud, Renaud Ruamps, Nathalie Guihéry, Jean-Paul Malrieu. A Strategy to Determine Appropriate Active Orbitals and Accurate Magnetic Couplings in Organic Magnetic Systems
Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8 (11), pp.4127-4137. ⟨10.1021/ct300577y⟩

hal-00864924v1 Journal articles
Esther Coulaud, Jean-Paul Malrieu, Nathalie Guihéry, Nicolas Ferré. Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations
Journal of Chemical Theory and Computation, American Chemical Society, 2013, 9 (8), pp.3429-3436. ⟨10.1021/ct400305h⟩

hal-01149508v1 Journal articles
Nicolas Suaud, Xavier López, Nadia Ben Amor, Nuno A. G. Bandeira, Coen de Graaf et al. Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates
Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (2), pp.550-559. ⟨10.1021/ct5010005⟩

hal-00864773v1 Journal articles
Zahra Tabookht, Xavier López, Coen de Graaf, Nathalie Guihéry, Nicolas Suaud et al. Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations.
Journal of Computational Chemistry, Wiley, 2012, 33 (21), pp.1748-61. ⟨10.1002/jcc.23009⟩

hal-00975832v1 Journal articles
Jean-Paul Malrieu, Nathalie Guihéry, Carmen J Calzado, Celestino Angeli. Bond electron pair: Its relevance and analysis from the quantum chemistry point of view
Journal of Computational Chemistry, Wiley, 2007, 28 (1), pp.35-50. ⟨10.1002/jcc.20546⟩

hal-00866845v1 Journal articles
Hongjiang Zhang, Jean-Paul Malrieu, Haibo Ma, Jing Ma. Implementation of renormalized excitonic method at ab initio level.
Journal of Computational Chemistry, Wiley, 2012, 33 (1), pp.34-43. ⟨10.1002/jcc.21941⟩

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-01377252v1 Journal articles
Frédéric Gendron, Benjamin Pritchard, Hélène Bolvin, Jochen Autschbach. Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2−
Dalton Transactions, Royal Society of Chemistry, 2015, 44, pp.19886-19900. ⟨10.1039/C5DT02858B⟩

hal-00865823v1 Journal articles
Hongjiang Zhang, Jean-Paul Malrieu, Peter Reinhardt, Jing Ma. Improved version of a local contracted configuration interaction of singles and doubles with partial inclusion of triples and quadruples.
Journal of Chemical Physics, American Institute of Physics, 2010, 132 (3), pp.034108/1-034108/13. ⟨10.1063/1.3292605⟩

hal-01298011v1 Journal articles
Emmanuel Giner, Grégoire 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-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-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-00907038v1 Journal articles
Roland Bastardis, Nathalie Guihéry, Nicolas Suaud, Coen de Graaf. Competition between double exchange and purely magnetic Heisenberg models in mixed valence systems: application to half-doped manganites.
Journal of Chemical Physics, American Institute of Physics, 2006, 125 (19), pp.194708. ⟨10.1063/1.2375119⟩

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-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-00952623v1 Journal articles
Peter Reinhardt, H. Zhang, Jean-Paul Malrieu. A local contracted treatment of single and double excitations
Journal of Chemical Physics, American Institute of Physics, 2008, 129 (16), pp.164106. ⟨10.1063/1.2996126⟩

hal-00760776v1 Journal articles
Jean-Baptiste Rota, Stefan Knecht, Timo Fleig, Dmitry Ganyushin, Trond Saue et al. Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods.
Journal of Chemical Physics, American Institute of Physics, 2011, 135 (11), pp.114106. ⟨10.1063/1.3636084⟩

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⟩

hal-00866251v1 Journal articles
Antonio Monari, Daniel Maynau, Jean-Paul Malrieu. Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems
Journal of Chemical Physics, American Institute of Physics, 2010, 133 (4), pp.044106/1-044106/11. ⟨10.1063/1.3458642⟩

hal-01525988v1 Journal articles
Oier Arcelus, Nicolas Suaud, Nebil A. Katcho, Javier Carrasco. Insight from first principles into the stability and magnetism of alkali-metal superoxide nanoclusters
Journal of Chemical Physics, American Institute of Physics, 2017, 146 (18), pp.184301. ⟨10.1063/1.4982891⟩

hal-01334696v1 Journal articles
Jean-Paul Malrieu, Georges Trinquier. Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicals
Journal of Chemical Physics, American Institute of Physics, 2016, 144, pp.211101. ⟨10.1063/1.4953040⟩

hal-00864812v1 Journal articles
Corentin Boilleau, Nicolas Suaud, Nathalie Guihéry. Ab initio study of the influence of structural parameters on the potential energy surfaces of spin-crossover Fe(II) model compounds.
Journal of Chemical Physics, American Institute of Physics, 2012, 137 (22), pp.224304/1-224304/9. ⟨10.1063/1.4768870⟩

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⟩

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-00951624v1 Journal articles
Roland Bastardis, Nathalie Guihéry, Cohen de Graaf. Isotropic non-Heisenberg terms in the magnetic coupling of transition metal complexes
Journal of Chemical Physics, American Institute of Physics, 2008, 129 (10), pp.104102. ⟨10.1063/1.2975336⟩

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