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Theoretical determination of adsorption and ionisation energies of polycyclic aromatic hydrocarbons on water ice
Eric Michoulier
,
Nadia Ben Amor
,
Mathias Rapacioli
,
Jennifer Anna Noble
,
Joëlle Mascetti
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et al.
Article dans une revue
hal-01764650v1
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Spin polarization as an electronic cooperative effect
Nadia Ben Amor
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Camille Noûs
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Georges Trinquier
,
Jean-Paul Malrieu
Article dans une revue
hal-02958773v1
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Model protein excited states
Valérie Brenner
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Thibaut Véry
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Michael Schmidt
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Mark Gordon
,
Sophie Hoyau
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et al.
Article dans une revue
hal-03307376v1
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Photodissociation dynamics of trimethyltin iodide
Nadia Ben Amor
,
D. Ambrosek
,
C. Daniel
,
R. Marquardt
Article dans une revue
istex
hal-00968528v1
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Spherical aromaticity and electron delocalization in C8 and B4N4 cubic systems
Buse Chaglayan
,
Ahmad W. Huran
,
Nadia Ben Amor
,
Véronique Brumas
,
Stefano Evangelisti
,
et al.
Article dans une revue
hal-01957267v1
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Switching magnetic interactions in the NiFe Prussian Blue Analogue: an ab initio inspection
Tim Krah
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Nadia Ben Amor
,
Vincent Robert
Article dans une revue
hal-00995331v1
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Electronic Spectroscopy of [FePAH]+ Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6]+
Mathieu Lanza
,
Aude Simon
,
Nadia Ben Amor
Article dans une revue
hal-01167959v1
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Origin of ferromagnetism and magnetic anisotropy in a family of copper(II) triangles
Logesh Mathivatanan
,
Guillaume Rogez
,
Nadia Ben Amor
,
Vincent Robert
,
Raphael G Raptis
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et al.
Article dans une revue
hal-02866491v1
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Restoring the size consistency of multireference configuration interactions through class dressings: Applications to ground and excited states
Nadia Ben Amor
,
Daniel Maynau
,
Jean-Paul Malrieu
,
Antonio Monari
Article dans une revue
hal-00951057v1
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The Electronic Structure of Beryllium Chains
Ahmad W. Huran
,
Nadia Ben Amor
,
Stefano Evangelisti
,
Sophie Hoyau
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Thierry Leininger
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et al.
Article dans une revue
hal-01874236v1
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Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates
Nicolas Suaud
,
Xavier López
,
Nadia Ben Amor
,
Nuno A. G. Bandeira
,
Coen de Graaf
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et al.
Article dans une revue
hal-01149508v1
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RASPT2 study of the valence excited states of an iron–porphyrin–carbonyl model complex
Nadia Ben Amor
,
Marie-Catherine Heitz
Article dans une revue
hal-02140286v1
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Ultrafast electronic relaxations from the S3 state of pyrene
Jennifer A. Noble
,
Christian Aupetit
,
Dominique Descamps
,
Stephane Petit
,
Aude Simon
,
et al.
Article dans une revue
hal-02073683v1
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Magnetic Coupling Constants of Self-Assembled CuII [3×3] Grids: Alternative Spin Model from Theoretical Calculations
Carmen J. Calzado
,
Nadia Ben Amor
,
Daniel Maynau
Article dans une revue
istex
hal-01017732v1
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X-ray crystallographic analysis of the antiferromagnetic low-temperature phase of galvinoxyl: investigating magnetic duality in organic radicals
Rie Suizu
,
Yoshiaki Shuku
,
Vincent Robert
,
Pablo Roseiro
,
Nadia Ben Amor
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et al.
Article dans une revue
hal-04426580v1
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Ferromagnetic coupling induced by spin-orbit coupling in dipyridylamide linear trinuclear Cu-Pd-Cu and Cu-Pt-Cu complexes
Daniel Maynau
,
Hélène Bolvin
,
Willem van den Heuvel
,
Marc Bénard
,
Marie-Madeleine Rohmerd
,
et al.
Article dans une revue
hal-00868834v1
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Spin-orbit ab initio investigation of the UV photoinduced bond cleavage in iodotrimethylstannane
Nadia Ben Amor
,
C. Daniel
Article dans une revue
hal-00870378v1
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A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: the case of the singlet n-->pi* (CO) transition of the acrolein.
Thomas Bouabça
,
Nadia Ben Amor
,
Daniel Maynau
,
Michel Caffarel
Article dans une revue
hal-00870357v1
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The effect of the basis-set superposition error on the calculation of dispersion interactions: A test study on the neon dimer
Antonio Monari
,
Gian Luigi Bendazzoli
,
Stefano Evangelisti
,
Celestino Angeli
,
Nadia Ben Amor
,
et al.
Article dans une revue
hal-00967899v1
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Understanding the impact of correlation on bond length alternation in polyenes
Nicolas Suaud
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Nadia Ben Amor
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Nathalie Guihéry
,
Jean-Paul Malrieu
Article dans une revue
hal-03342596v1
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Electronic excited states of benzene in interaction with water clusters: influence of structure and size
Nadia Ben Amor
,
Eric Michoulier
,
Aude Simon
Article dans une revue
hal-03241186v1
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Photochemistry of Fe:H2O Adducts in Argon Matrixes: A Combined Experimental and Theoretical Study in the Mid-IR and UV–Visible Regions
Vincent Deguin
,
Joëlle Mascetti
,
Aude Simon
,
Nadia Ben Amor
,
Christian Aupetit
,
et al.
Article dans une revue
hal-01693373v1
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Vacancy-Induced Deformation in a CoFe Prussian Blue Analogue - A Theoretical Investigation
Tim Krah
,
Nicolas Suaud
,
Alexandre Zanchet
,
Vincent Robert
,
Nadia Ben Amor
Article dans une revue
istex
hal-00865311v1
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In Search of Organic Compounds Presenting a Double Exchange Phenomenon
Vijay Gopal Chilkuri
,
Georges Trinquier
,
Nadia Ben Amor
,
Jean-Paul Malrieu
,
Nathalie Guihéry
Article dans une revue
hal-00937326v1
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A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitations
Tim Krah
,
Nadia Ben Amor
,
Daniel Maynau
,
Arjan Berger
,
Vincent Robert
Article dans une revue
hal-01009499v1
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Combining Open-Shell Verdazyl Environment and Co(II) Spin-Crossover: Spinmerism in Cobalt Oxoverdazyl Compound
Pablo Roseiro
,
Nadia Ben Amor
,
Vincent Robert
Article dans une revue
hal-03668946v1
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Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods
Nadia Ben Amor
,
Sophie Hoyau
,
Daniel Maynau
,
Valerie Brenner
Article dans une revue
hal-01802401v1
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Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex
Nadia Ben Amor
,
Adrien Soupart
,
Marie-Catherine Heitz
Article dans une revue
hal-01510461v1
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Direct selected multireference configuration interaction calculations for large systems using localized orbitals
Nadia Ben Amor
,
Fabienne Bessac
,
Sophie Hoyau
,
Daniel Maynau
Article dans une revue
hal-00870759v1
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Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
Cristian Chang
,
Carmen J. Calzado
,
Nadia Ben Amor
,
Jose Sánchez-Marín
,
Daniel Maynau
Article dans une revue
hal-00870783v1
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