Search - Université Toulouse III

	1 2 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 Merci d'indiquer la raison de votre demande o Export XML-TEI BibTeX EndNote CSV PDF RTF Advanced export... Syndicated feeds RSS ATOM
	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-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-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-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-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-00865311v1 Journal articles Tim Krah, Nicolas Suaud, Alexandre Zanchet, Vincent Robert, Nadia Ben Amor. Vacancy-Induced Deformation in a CoFe Prussian Blue Analogue - A Theoretical Investigation European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2012, 2012 (35), pp.5777-5783. ⟨10.1002/ejic.201200857⟩
	hal-00003047v1 Journal articles Marie-Bernadette Lepetit, Nicolas Suaud, Alain Gellé, Vincent Robert. Environment effects on effective magnetic exchange integrals and local spectroscopy of extended strongly correlated systems Journal of Chemical Physics, American Institute of Physics, 2003, 118, pp.3966-73. ⟨10.1063/1.1540620⟩
	hal-00907105v1 Journal articles Nicolas Suaud, Marie-Bernadette Lepetit. AB-INITIO EVALUATION OF LOCAL EFFECTIVE INTERACTIONS IN α′ NAV2O5 International Journal of Modern Physics B, World Scientific Publishing, 2001, 15, pp.1377. ⟨10.1142/S0217979201005866⟩
	hal-01270665v1 Journal articles Léo Dontot, Nicolas Suaud, Mathias Rapacioli, Fernand Spiegelman. An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (5), pp.3545-3557. ⟨10.1039/c5cp06344b⟩
	hal-01667708v1 Journal articles Ghenadie Novitchi, Shangda Jiang, Sergiu Shova, Fatima Rida, Ivo Hlavička et al. From Positive to Negative Zero-Field Splitting in a Series of Strongly Magnetically Anisotropic Mononuclear Metal Complexes Inorganic Chemistry, American Chemical Society, 2017, 56 (24), pp.14809 - 14822. ⟨10.1021/acs.inorgchem.7b01861⟩
	hal-00865759v1 Conference papers E. Coronado, Salvador Cardona-Serra, J. Clemente-Juan, E. Pinilla-Cienfuegos, Nicolas Suaud. Polyoxometalates in molecular spintronics International Chemical Congress of Pacific Basin Societies, Dec 2010, Honolulu, HI,, United States
	hal-00907115v1 Journal articles Nicolas Suaud, Alejandro Gaita-Ariño, Juan Modesto Clemente-Juan, José Sánchez-Marín, Eugenio Coronado. Ab initio calculations of the transfer parameters and coulombic repulsion and estimation of their effects on the electron delocalization and magnetic coupling in mixed-valence Keggin polyoxotungstates Polyhedron, Elsevier, 2003, pp.2331
	hal-00907802v1 Journal articles Benoît Corretja, Stefano Evangelisti, Nicolas Suaud. A theoretical study of saturated sp3 nitrogen rings Journal of Molecular Structure: THEOCHEM, Elsevier, 2008, 863 (1-3), pp.9-15. ⟨10.1016/j.theochem.2008.05.005⟩
	hal-02335632v1 Journal articles William Salomon, Eric Rivière, Xavier Lopez, Nicolas Suaud, Pierre Mialane et al. Bicapped Keggin polyoxomolybdates: discrete species and experimental and theoretical investigations on the electronic delocalization in a chain compound Dalton Transactions, Royal Society of Chemistry, 2018, 47 (31), pp.10636-10645. ⟨10.1039/c8dt01313f⟩
	tel-00007277v1 Theses Nicolas Suaud. Calculs ab initio des intégrales de saut et d'échange dans des composés de métaux de transition Matière Condensée [cond-mat]. Université Paul Sabatier - Toulouse III, 2000. Français
	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-00907037v1 Journal articles Carmen Calzado, Juan Clemente-Juan, Eugenio Coronado, Alejandro Gaita-Arino, Nicolas Suaud. Role of the electron transfer and magnetic exchange interactions in the magnetic properties of mixed-valence polyoxovanadate complexes. Inorganic Chemistry, American Chemical Society, 2008, 47 (13), pp.5889-901. ⟨10.1021/ic8002355⟩
	hal-00907048v1 Journal articles Nicolas Suaud, Hélène Bolvin, Jean-Pierre Daudey. Ab Initio Calculations of the Magnetic Coupling between a Ni(II) Ion and Two Nitroxide Radicals in cis and trans Positions. Inorganic Chemistry, American Chemical Society, 1999, 38 (26), pp.6089-6095
	hal-00862765v1 Journal articles Nicolas Suaud, Marie-Laure Bonnet, Corentin Boilleau, Pierre Labeguerie, Nathalie Guihéry. Light-induced excited spin state trapping: ab initio study of the physics at the molecular level. Journal of the American Chemical Society, American Chemical Society, 2009, 131 (2), pp.715-22. ⟨10.1021/ja805626s⟩
	hal-01725096v1 Journal articles Barthélémy Pradines, Lionel Lacombe, Nathalie Guihéry, Nicolas Suaud. Study of the Electronic Structure of NiGa2S4 and Extraction of the Spin Hamiltonian Parameters from Ab Initio Calculations European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2018, 2018 (3-4), pp.503-508. ⟨10.1002/ejic.201700974⟩
	hal-00863038v1 Journal articles Nicolas Suaud, Y. Masaro, E. Coronado, J. Clemente-Juan, Nathalie Guihéry. Origin of the Paramagnetic Properties of the Mixed-Valence Polyoxometalate [GeV14O40]8- Reduced by Two Electrons: Wave Function Theory and Model Hamiltonian Calculations European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2009, pp.5109-5114. ⟨10.1002/ejic.200900803⟩
	hal-00978270v1 Journal articles Nicolas Suaud, Renaud Ruamps, Jean-Paul Malrieu, Nathalie Guihéry. Singly Occupied MOs in Mono- and Diradical Conjugated Hydrocarbons: Comparison between Variational Single-Reference, π-Fully Correlated and Hückel Descriptions. Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.5876-5884. ⟨10.1021/jp4120892⟩
	hal-00907040v1 Journal articles Juan Clemente-Juan, Eugenio Coronado, Alejandro Gaita-Ariño, Nicolas Suaud. Mixed-valence polyoxometalates: spin-coupling and electron distribution in the decawolframate anion reduced by two electrons. Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (39), pp.9969-77. ⟨10.1021/jp073433y⟩
	hal-01161770v1 Journal articles Barthélémy Pradines, Nicolas Suaud, Jean-Paul Malrieu. In Search of a Rational Dressing of Intermediate Effective Hamiltonians Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (21), pp.5207-5217. ⟨10.1021/jp509893r⟩
	hal-00835584v1 Journal articles Georges Trinquier, Nicolas Suaud, Jean-Paul Malrieu. Theoretical design of high-spin polycyclic hydrocarbons. Chemistry - A European Journal, Wiley-VCH Verlag, 2010, 16 (29), pp.8762-72. ⟨10.1002/chem.201000044⟩
	hal-00865326v1 Journal articles Salvador Cardona-Serra, Juan Clemente-Juan, Alejandro Gaita-Ariño, Nicolas Suaud, Ondrej Svoboda et al. Modelling electric field control of the spin state in the mixed-valence polyoxometalate [GeV14O40](8-) Chemical Communications, Royal Society of Chemistry, 2013, 49 (83), pp.9621-9623. ⟨10.1039/c3cc44859b⟩
	hal-00835583v1 Journal articles Georges Trinquier, Nicolas Suaud, Nathalie Guihéry, Jean-Paul Malrieu. Designing magnetic organic lattices from high-spin polycyclic units. ChemPhysChem, Wiley-VCH Verlag, 2011, 12 (16), pp.3020-36. ⟨10.1002/cphc.201100311⟩
	hal-00907780v1 Journal articles Nicolas Suaud, Alejandro Gaita-Ariño, Juan Modesto Clemente-Juan, Eugenio Coronado. Electron Delocalization and Electrostatic Repulsion at the Origin of the Strong Spin Coupling in Mixed-Valence Keggin Polyoxometalates: Ab Initio Calculations of the One- and Two-Electron Processes Chemistry - A European Journal, Wiley-VCH Verlag, 2004, 10, pp.4041. ⟨10.1002/chem.200305628⟩
	hal-01107361v1 Journal articles Salvador Cardona-Serra, Juan M Clemente-Juan, Eugenio Coronado, Alejandro Gaita-Ariño, Nicolas Suaud et al. Electrically switchable magnetic molecules: inducing a magnetic coupling by means of an external electric field in a mixed-valence polyoxovanadate cluster. Chemistry - A European Journal, Wiley-VCH Verlag, 2015, 21 (2), pp.763-9. ⟨10.1002/chem.201404055⟩
	1 2 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-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-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-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-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-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-00865311v1 Journal articles
Tim Krah, Nicolas Suaud, Alexandre Zanchet, Vincent Robert, Nadia Ben Amor. Vacancy-Induced Deformation in a CoFe Prussian Blue Analogue - A Theoretical Investigation
European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2012, 2012 (35), pp.5777-5783. ⟨10.1002/ejic.201200857⟩

hal-00003047v1 Journal articles
Marie-Bernadette Lepetit, Nicolas Suaud, Alain Gellé, Vincent Robert. Environment effects on effective magnetic exchange integrals and local spectroscopy of extended strongly correlated systems
Journal of Chemical Physics, American Institute of Physics, 2003, 118, pp.3966-73. ⟨10.1063/1.1540620⟩

hal-00907105v1 Journal articles
Nicolas Suaud, Marie-Bernadette Lepetit. AB-INITIO EVALUATION OF LOCAL EFFECTIVE INTERACTIONS IN α′ NAV2O5
International Journal of Modern Physics B, World Scientific Publishing, 2001, 15, pp.1377. ⟨10.1142/S0217979201005866⟩

hal-01270665v1 Journal articles
Léo Dontot, Nicolas Suaud, Mathias Rapacioli, Fernand Spiegelman. An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (5), pp.3545-3557. ⟨10.1039/c5cp06344b⟩

hal-01667708v1 Journal articles
Ghenadie Novitchi, Shangda Jiang, Sergiu Shova, Fatima Rida, Ivo Hlavička et al. From Positive to Negative Zero-Field Splitting in a Series of Strongly Magnetically Anisotropic Mononuclear Metal Complexes
Inorganic Chemistry, American Chemical Society, 2017, 56 (24), pp.14809 - 14822. ⟨10.1021/acs.inorgchem.7b01861⟩

hal-00865759v1 Conference papers
E. Coronado, Salvador Cardona-Serra, J. Clemente-Juan, E. Pinilla-Cienfuegos, Nicolas Suaud. Polyoxometalates in molecular spintronics
International Chemical Congress of Pacific Basin Societies, Dec 2010, Honolulu, HI,, United States

hal-00907115v1 Journal articles
Nicolas Suaud, Alejandro Gaita-Ariño, Juan Modesto Clemente-Juan, José Sánchez-Marín, Eugenio Coronado. Ab initio calculations of the transfer parameters and coulombic repulsion and estimation of their effects on the electron delocalization and magnetic coupling in mixed-valence Keggin polyoxotungstates
Polyhedron, Elsevier, 2003, pp.2331

hal-00907802v1 Journal articles
Benoît Corretja, Stefano Evangelisti, Nicolas Suaud. A theoretical study of saturated sp3 nitrogen rings
Journal of Molecular Structure: THEOCHEM, Elsevier, 2008, 863 (1-3), pp.9-15. ⟨10.1016/j.theochem.2008.05.005⟩

hal-02335632v1 Journal articles
William Salomon, Eric Rivière, Xavier Lopez, Nicolas Suaud, Pierre Mialane et al. Bicapped Keggin polyoxomolybdates: discrete species and experimental and theoretical investigations on the electronic delocalization in a chain compound
Dalton Transactions, Royal Society of Chemistry, 2018, 47 (31), pp.10636-10645. ⟨10.1039/c8dt01313f⟩

tel-00007277v1 Theses
Nicolas Suaud. Calculs ab initio des intégrales de saut et d'échange dans des composés de métaux de transition
Matière Condensée [cond-mat]. Université Paul Sabatier - Toulouse III, 2000. Français

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-00907037v1 Journal articles
Carmen Calzado, Juan Clemente-Juan, Eugenio Coronado, Alejandro Gaita-Arino, Nicolas Suaud. Role of the electron transfer and magnetic exchange interactions in the magnetic properties of mixed-valence polyoxovanadate complexes.
Inorganic Chemistry, American Chemical Society, 2008, 47 (13), pp.5889-901. ⟨10.1021/ic8002355⟩

hal-00907048v1 Journal articles
Nicolas Suaud, Hélène Bolvin, Jean-Pierre Daudey. Ab Initio Calculations of the Magnetic Coupling between a Ni(II) Ion and Two Nitroxide Radicals in cis and trans Positions.
Inorganic Chemistry, American Chemical Society, 1999, 38 (26), pp.6089-6095

hal-00862765v1 Journal articles
Nicolas Suaud, Marie-Laure Bonnet, Corentin Boilleau, Pierre Labeguerie, Nathalie Guihéry. Light-induced excited spin state trapping: ab initio study of the physics at the molecular level.
Journal of the American Chemical Society, American Chemical Society, 2009, 131 (2), pp.715-22. ⟨10.1021/ja805626s⟩

hal-01725096v1 Journal articles
Barthélémy Pradines, Lionel Lacombe, Nathalie Guihéry, Nicolas Suaud. Study of the Electronic Structure of NiGa2S4 and Extraction of the Spin Hamiltonian Parameters from Ab Initio Calculations
European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2018, 2018 (3-4), pp.503-508. ⟨10.1002/ejic.201700974⟩

hal-00863038v1 Journal articles
Nicolas Suaud, Y. Masaro, E. Coronado, J. Clemente-Juan, Nathalie Guihéry. Origin of the Paramagnetic Properties of the Mixed-Valence Polyoxometalate [GeV14O40]8- Reduced by Two Electrons: Wave Function Theory and Model Hamiltonian Calculations
European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2009, pp.5109-5114. ⟨10.1002/ejic.200900803⟩

hal-00978270v1 Journal articles
Nicolas Suaud, Renaud Ruamps, Jean-Paul Malrieu, Nathalie Guihéry. Singly Occupied MOs in Mono- and Diradical Conjugated Hydrocarbons: Comparison between Variational Single-Reference, π-Fully Correlated and Hückel Descriptions.
Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.5876-5884. ⟨10.1021/jp4120892⟩

hal-00907040v1 Journal articles
Juan Clemente-Juan, Eugenio Coronado, Alejandro Gaita-Ariño, Nicolas Suaud. Mixed-valence polyoxometalates: spin-coupling and electron distribution in the decawolframate anion reduced by two electrons.
Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (39), pp.9969-77. ⟨10.1021/jp073433y⟩

hal-01161770v1 Journal articles
Barthélémy Pradines, Nicolas Suaud, Jean-Paul Malrieu. In Search of a Rational Dressing of Intermediate Effective Hamiltonians
Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (21), pp.5207-5217. ⟨10.1021/jp509893r⟩

hal-00835584v1 Journal articles
Georges Trinquier, Nicolas Suaud, Jean-Paul Malrieu. Theoretical design of high-spin polycyclic hydrocarbons.
Chemistry - A European Journal, Wiley-VCH Verlag, 2010, 16 (29), pp.8762-72. ⟨10.1002/chem.201000044⟩

hal-00865326v1 Journal articles
Salvador Cardona-Serra, Juan Clemente-Juan, Alejandro Gaita-Ariño, Nicolas Suaud, Ondrej Svoboda et al. Modelling electric field control of the spin state in the mixed-valence polyoxometalate [GeV14O40](8-)
Chemical Communications, Royal Society of Chemistry, 2013, 49 (83), pp.9621-9623. ⟨10.1039/c3cc44859b⟩

hal-00835583v1 Journal articles
Georges Trinquier, Nicolas Suaud, Nathalie Guihéry, Jean-Paul Malrieu. Designing magnetic organic lattices from high-spin polycyclic units.
ChemPhysChem, Wiley-VCH Verlag, 2011, 12 (16), pp.3020-36. ⟨10.1002/cphc.201100311⟩

hal-00907780v1 Journal articles
Nicolas Suaud, Alejandro Gaita-Ariño, Juan Modesto Clemente-Juan, Eugenio Coronado. Electron Delocalization and Electrostatic Repulsion at the Origin of the Strong Spin Coupling in Mixed-Valence Keggin Polyoxometalates: Ab Initio Calculations of the One- and Two-Electron Processes
Chemistry - A European Journal, Wiley-VCH Verlag, 2004, 10, pp.4041. ⟨10.1002/chem.200305628⟩

hal-01107361v1 Journal articles
Salvador Cardona-Serra, Juan M Clemente-Juan, Eugenio Coronado, Alejandro Gaita-Ariño, Nicolas Suaud et al. Electrically switchable magnetic molecules: inducing a magnetic coupling by means of an external electric field in a mixed-valence polyoxovanadate cluster.
Chemistry - A European Journal, Wiley-VCH Verlag, 2015, 21 (2), pp.763-9. ⟨10.1002/chem.201404055⟩

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