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hal-00864783
v1
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-01149508
v1
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-00864773
v1
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-00907038
v1
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-01525988
v1
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-00864812
v1
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-00865311
v1
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-00003047
v1
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-00907105
v1
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-01270665
v1
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-01667708
v1
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-00865759
v1
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-00907115
v1
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-00907802
v1
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-02335632
v1
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-00007277
v1
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-00907791
v1
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-00907037
v1
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-00907048
v1
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-00862765
v1
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-01725096
v1
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-00863038
v1
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-00978270
v1
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-00907040
v1
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-01161770
v1
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-00835584
v1
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-00865326
v1
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-00835583
v1
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-00907780
v1
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-01107361
v1
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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