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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.
Inorganic Chemistry, 2016, 55 (23), pp.12149-12157. ⟨10.1021/acs.inorgchem.6b01449⟩
Journal articles hal-01443572v1

Extending the active space in multireference configuration interaction calculations of magnetic coupling constants

Carmen J. Calzado , Celestino Angeli , Rosa Caballol , Jean-Paul Malrieu
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 126 (3-4), pp.185-196. ⟨10.1007/s00214-009-0642-9⟩
Journal articles istex hal-00866195v1

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.
Astronomy and Astrophysics - A&A, 2007, 474 (2), pp.L21 - L24. ⟨10.1051/0004-6361:20078362⟩
Journal articles hal-00976680v1

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
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2010, 81 (21), pp.214427/1-214427/9. ⟨10.1103/PhysRevB.81.214427⟩
Journal articles hal-00863106v1

The Computed Infrared Spectra of a Variety of [FePAH]+ Complexes: Mid- and Far-Infrared Features

Aude Simon , Christine Joblin
The Astrophysical Journal, 2010, 712 (1), pp.69-77. ⟨10.1088/0004-637X/712/1/69⟩
Journal articles hal-00843027v1

Relation between double exchange and Heisenberg model spectra: Application to the half-doped manganites

Roland Bastardis , Nathalie Guihéry , Nicolas Suaud
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2007, 75, pp.132403. ⟨10.1103/PHYSREVB.75.132403⟩
Journal articles hal-00907101v1

Modeling of uranyl cation-water clusters

C. Clavaguéra , V. Brenner , Sophie Hoyau , Colin J. Marsden , P. Millie et al.
Journal of Physical Chemistry B, 2003, 107, pp.3051-3060. ⟨10.1021/jp0273833⟩
Journal articles istex hal-00094561v1

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
Preprints, Working Papers, ... hal-00107403v1

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 of Chemical Physics, 2004, 121, pp.9906. ⟨10.1063/1.1802451⟩
Journal articles hal-00003367v1

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.
Molecular Physics, 2019, pp.13 P. ⟨10.1080/00268976.2019.1615646⟩
Journal articles hal-02156091v1

On inelastic hydrogen atom collisions in stellar atmospheres

P. S. Barklem , A. K. Belyaev , Marie Guitou , N. Feautrier , Florent X. Gadéa et al.
Astronomy and Astrophysics - A&A, 2011, 530 (A&A), pp.A94. ⟨10.1051/0004-6361/201116745⟩
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 of Chemical Physics, 2018, 149 (6), pp.064103. ⟨10.1063/1.5044503⟩
Journal articles hal-01858534v1
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Using CIPSI nodes in diffusion Monte Carlo

Michel Caffarel , Thomas Applencourt , Emmanuel Giner , Anthony Scemama
Recent Progress in Quantum Monte Carlo, 1234, ACS Publications, pp.15-46, 2016, 9780841231795. ⟨10.1021/bk-2016-1234.ch002⟩
Book sections hal-01539067v1
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Tuning the magnetic properties of beryllium chains

Stefano Battaglia , Noelia Faginas Lago , Thierry Leininger , Stefano Evangelisti
Physical Chemistry Chemical Physics, 2019, 21, pp.6080-6086. ⟨10.1039/C8CP07159D⟩
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.
Inorganic Chemistry, 2020, 59, pp.1785 - 1803. ⟨10.1021/acs.inorgchem.9b03003⟩
Journal articles hal-02483005v1

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

Size Effect in the Ionization Energy of PAH Clusters

Christine Joblin , Léo Dontot , G.A. Garcia , Fernand Spiegelman , Mathias Rapacioli et al.
Journal of Physical Chemistry Letters, 2017, 8 (15), pp.3697-3702. ⟨10.1021/acs.jpclett.7b01546⟩
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.
Chemical Physics Letters, 2018, 698, pp.206-210. ⟨10.1016/j.cplett.2018.03.028⟩
Journal articles hal-01675239v2

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.
Inorganic Chemistry, 2017, 56 (8), pp.4357-4368. ⟨10.1021/acs.inorgchem.6b02861⟩
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.
Physical Chemistry Chemical Physics, 2020, 22 (25), pp.14293-14308. ⟨10.1039/D0CP02137G⟩
Journal articles hal-02960035v1

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 of Physical Chemistry A, 2014, 118 (3), pp.561-72. ⟨10.1021/jp406479n⟩
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 of Chemical Physics, 2019, 151 (14), pp.144118. ⟨10.1063/1.5122976⟩
Journal articles hal-02289341v2

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.
New Journal of Physics, 2015, 17 (4), pp.043005. ⟨10.1088/1367-2630/17/4/043005⟩
Journal articles hal-01153142v1

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
Physical Chemistry Chemical Physics, 2016, 18, pp.18365-18380. ⟨10.1039/C6CP03234F⟩
Journal articles hal-01358922v1

Vacuum polarization in heavy atoms

Alexander Efremov
Preprints, Working Papers, ... hal-02459858v1

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.
Magnetochemistry, 2016, 2, pp.31. ⟨10.3390/magnetochemistry2030031⟩
Journal articles in2p3-01351335v1

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.
Chemistry - A European Journal, 2016, 22 (47), pp.16850-16862. ⟨10.1002/chem.201602837⟩
Journal articles istex hal-01412655v1

Tuning the Ising-type anisotropy in trigonal bipyramidal Co(II) complexes

Feng Shao , Benjamin Cahier , Nathalie Guihéry , Eric Riviere , Regis Guillot et al.
Chemical Communications, 2015, 51 (92), pp.16475-16478. ⟨10.1039/C5CC07741A⟩
Journal articles hal-01377581v1