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Paramagnetism of Aqueous Actinide Cations. Part II: Theoretical Aspects and New Measurements on An(IV)
Matthieu Autillo
,
Laetitia Guerin
,
Dominique Guillaumont
,
Philippe Moisy
,
Hélène Bolvin
et al.
Journal articles
hal-01443572v1
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Extending the active space in multireference configuration interaction calculations of magnetic coupling constants
Carmen J. Calzado
,
Celestino Angeli
,
Rosa Caballol
,
Jean-Paul Malrieu
Journal articles
istex
hal-00866195v1
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K-H2 quasi-molecular absorption detected in the T-dwarf Indi Ba
F. Allard
,
Nicole F. Allard
,
D. Homeier
,
J. Kielkopf
,
Mark J. Mccaughrean
et al.
Journal articles
hal-00976680v1
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Magnetic anisotropy in binuclear complexes in the weak-exchange limit: From the multispin to the giant-spin Hamiltonian
Rémi Maurice
,
Cohen de Graaf
,
Nathalie Guihéry
Journal articles
hal-00863106v1
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The Computed Infrared Spectra of a Variety of [FePAH]+ Complexes: Mid- and Far-Infrared Features
Aude Simon
,
Christine Joblin
Journal articles
hal-00843027v1
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Relation between double exchange and Heisenberg model spectra: Application to the half-doped manganites
Roland Bastardis
,
Nathalie Guihéry
,
Nicolas Suaud
Journal articles
hal-00907101v1
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Modeling of uranyl cation-water clusters
C. Clavaguéra
,
V. Brenner
,
Sophie Hoyau
,
Colin J. Marsden
,
P. Millie
et al.
Journal articles
istex
hal-00094561v1
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Coexistence of charge density waves, bond order waves and spin density waves in quasi-one dimensional charge transfer salts
Jose Riera
,
Didier Poilblanc
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2000, 62, pp.R16243-R16246
Journal articles
hal-00124358v1
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Efficient Monte Carlo Calculations of the One-Body Density
Roland Assaraf
,
Michel Caffarel
,
Anthony Scemama
2006
Preprints, Working Papers, ...
hal-00107403v1
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Ultrafast excited state dynamics of the Na3F cluster: Quantum wave packet and classical trajectory calculations compared to experimental results
Marie-Catherine Heitz
,
Gérard Durand
,
Fernand Spiegelman
,
Christoph Meier
,
R. Mitric
et al.
Journal articles
hal-00003367v1
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Fragmentation of small carbon clusters
M. Chabot
,
F. Mezdari
,
G. Martinet
,
K. Wohrer-Béroff
,
S. Della Negra
et al.
XXIV ICPEAC, Juillet 2005, 2005, Rosario, Argentina
Conference papers
hal-00017787v1
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Distributed Gaussian orbitals for molecular calculations: application to simple systems
Stefano Battaglia
,
David Bouet
,
Alexis Lecoq
,
Stefano Evangelisti
,
Noelia Faginas Lago
et al.
Journal articles
hal-02156091v1
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On inelastic hydrogen atom collisions in stellar atmospheres
P. S. Barklem
,
A. K. Belyaev
,
Marie Guitou
,
N. Feautrier
,
Florent X. Gadéa
et al.
Journal articles
hal-00692842v1
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Selected configuration interaction dressed by perturbation
Yann Garniron
,
Anthony Scemama
,
Emmanuel Giner
,
Michel Caffarel
,
Pierre-François Loos
et al.
Journal articles
hal-01858534v1
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Using CIPSI nodes in diffusion Monte Carlo
Michel Caffarel
,
Thomas Applencourt
,
Emmanuel Giner
,
Anthony Scemama
Book sections
hal-01539067v1
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Tuning the magnetic properties of beryllium chains
Stefano Battaglia
,
Noelia Faginas Lago
,
Thierry Leininger
,
Stefano Evangelisti
Journal articles
hal-02128292v1
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Unravelling the Mechanism of Excited State Interligand Energy Transfer and the Engineering of Dual-Emission in [Ir(C^N) 2 (N^N)] + Complexes
Paul A Scattergood
,
Anna M Ranieri
,
Luke Charalambou
,
Adrian Comia
,
Daniel a W Ross
et al.
Journal articles
hal-02483005v1
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Modeling of the reactivity of polycyclic carbonated molecules on grains for interstellar and atmospheric chemistry
Eric Michoulier
,
Céline Toubin
,
Maurice Monnerville
,
Aude Simon
Next generation quantum based molecular dy-namics: challenges and perspectives, Jul 2015, Bremen, Germany.
Conference poster
hal-01657828v1
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Size Effect in the Ionization Energy of PAH Clusters
Christine Joblin
,
Léo Dontot
,
G.A. Garcia
,
Fernand Spiegelman
,
Mathias Rapacioli
et al.
Journal articles
hal-01583599v1
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Identification of the fragment of the 1-methylpyrene cation by mid-IR spectroscopy
Pavol Jusko
,
Aude Simon
,
Gabi Wenzel
,
Sandra Brünken
,
Stephan Schlemmer
et al.
Journal articles
hal-01675239v2
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Efficient Photoswitch System Combining a Dimethyldihydropyrene Pyridinium Core and Ruthenium(II) Bis-Terpyridine Entities
Margot Jacquet
,
Frédéric Lafolet
,
Saioa Cobo
,
Frédérique Loiseau
,
Assil Bakkar
et al.
Journal articles
hal-01527298v1
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Crystallographic Structure and Crystal Field Parameters in the [An IV (DPA) 3 ] 2 -series
Matthieu Autillo
,
Md. Ashraful Islam
,
Julie Jung
,
Julien Pilmé
,
Nicolas Galland
et al.
Journal articles
hal-02960035v1
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A Combined Experimental and Theoretical Study of the Ti2 + N2O Reaction.
A. Marzouk
,
Hélène Bolvin
,
P. Reinhardt
,
L. Manceron
,
J. P. Perchard
et al.
Journal articles
hal-00937338v1
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Chemically Accurate Excitation Energies With Small Basis Sets
Emmanuel Giner
,
Anthony Scemama
,
Julien Toulouse
,
Pierre-Francois Loos
Journal articles
hal-02289341v2
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Theoretical study on ThF+, a prospective system in search of time-reversal violation
Malika Denis
,
Morten S Nørby
,
Hans Jørgen Aa Jensen
,
Andre Severo Pereira Gomes
,
Malaya K Nayak
et al.
Journal articles
hal-01153142v1
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Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(II) site of multicopper oxidases
Lorenzo Tenti
,
Daniel Maynau
,
Celestino Angeli
,
Carmen J Calzado
Journal articles
hal-01358922v1
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Vacuum polarization in heavy atoms
Alexander Efremov
2020
Preprints, Working Papers, ...
hal-02459858v1
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Tools for predicting the nature and magnitude of magnetic anisotropy in transition metal complexes: Application to Co(II) complexes
Benjamin Cahier
,
Rémi Maurice
,
Hélène Bolvin
,
Talal Mallah
,
Nathalie Guihéry
et al.
Journal articles
in2p3-01351335v1
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Unraveling σ and π Effects on Magnetic Anisotropy in cis-NiA4B2 Complexes: Magnetization, HF-HFEPR Studies, First-Principles Calculations, and Orbital Modeling
Gaëlle Charron
,
Elena Malkin
,
Guillaume Rogez
,
Luke J. Batchelor
,
Sandra Mazerat
et al.
Journal articles
istex
hal-01412655v1
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Tuning the Ising-type anisotropy in trigonal bipyramidal Co(II) complexes
Feng Shao
,
Benjamin Cahier
,
Nathalie Guihéry
,
Eric Riviere
,
Regis Guillot
et al.
Journal articles
hal-01377581v1
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