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	1 2	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
	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-01500362v1  Journal articles Luis Escalera Moreno, Nicolas Suaud, Alejandro Gaita Ariño, Eugenio Coronado Miralles. Determining Key Local Vibrations in the Relaxation of Molecular Spin Qubits and Single-Molecule Magnets Journal of Physical Chemistry Letters, American Chemical Society, 2017, 8, pp.1695-1700. ⟨10.1021/acs.jpclett.7b00479⟩
	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-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-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-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-00907101v1  Journal articles Roland Bastardis, Nathalie Guihéry, Nicolas Suaud. Relation between double exchange and Heisenberg model spectra: Application to the half-doped manganites Physical Review B : Condensed matter and materials physics, American Physical Society, 2007, 75, pp.132403. ⟨10.1103/PHYSREVB.75.132403⟩
	hal-02155386v1  Journal articles Emília de Aragão, Diego Moreno, Stefano Battaglia, Gian Luigi Bendazzoli, Stefano Evangelisti et al.  A simple position operator for periodic systems Physical Review B : Condensed matter and materials physics, American Physical Society, 2019, 99 (20), pp.205144. ⟨10.1103/PhysRevB.99.205144⟩
	hal-00122004v1  Journal articles Nicolas Suaud, Marie-Bernadette Lepetit. Ab initio evaluation of the charge-ordering in $\alpha^\prime NaV_2O_5$ Physical Review Letters, American Physical Society, 2002, 88, pp.056405
	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-00122003v1  Journal articles Nicolas Suaud, Marie-Bernadette Lepetit. Ab initio evaluation of local effective interactions in $\alpha^\prime NaV_2O_5$ Physical Review B : Condensed matter and materials physics, American Physical Society, 2000, 62, pp.402-409
	hal-01826180v1  Journal articles Céline Pichon, Nicolas Suaud, Carine Duhayon, Nathalie Guihéry, Jean-Pascal Sutter. Cyano-Bridged Fe(II)–Cr(III) Single-Chain Magnet Based on Pentagonal Bipyramid Units: On the Added Value of Aligned Axial Anisotropy Journal of the American Chemical Society, American Chemical Society, 2018, 140 (24), pp.7698-7704. ⟨10.1021/jacs.8b03891⟩
	hal-00862765v1  Journal articles Nicolas Suaud, Marie-Laure Bonnet, Corentin Boilleau, Pierre Labèguerie, 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-00003331v1  Journal articles Nicolas Suaud, Alejandro Gaita-Arino, Juan Modesto Clemente-Juan, Jose Marin-Sanchez, Eugenio Coronado. Electron delocalization in mixed-valence Keggin polyoxometalates. Ab initio calculation of the local effective transfer integrals and its consequences on the spin coupling. Journal of the American Chemical Society, American Chemical Society, 2002, 124, pp.15134
	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⟩
	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-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-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-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-02346988v1  Preprints, Working Papers, ... Miguel Escobar Azor, Léa Brooke, Stefano Evangelisti, Thierry Leininger, Pierre-Francois Loos et al.  A Wigner molecule at extremely low densities: a numerically exact study 2019
	hal-01299705v1  Journal articles Vijay Gopal Chilkuri, Nicolas Suaud, Nathalie Guihéry. High-Spin Chains and Crowns from Double-Exchange Mechanism Crystals, MDPI, 2016, 6 (4), pp.39. ⟨10.3390/cryst6040039⟩
	hal-01500416v1  Journal articles Nicolas Suaud, Jean-Paul Malrieu. Natural molecular orbitals: limits of a Lowdin's conjecture Molecular Physics, Taylor & Francis, 2017, pp.12 P. ⟨10.1080/00268976.2017.1303207⟩
	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-01871696v1  Journal articles William Salomon, Eric Rivière, Xavier López, 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⟩
	hal-00865754v1  Conference papers Alejandro Gaita-Arino, Salvador Cardona-Serra, J. Clemente-Juan, E. Pinilla-Cienfuegos, Nicolas Suaud et al.  Magnetic polyoxometalates in molecular electronics International Chemical Congress of Pacific Basin Societies, Dec 2010, Honolulu, HI,, United States
	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-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-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⟩
	1 2	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