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Coordination and thermodynamic properties of aqueous protactinium(V) by first-principle calculations
Hanna Oher
,
Jeremy Delafoulhouze
,
Eric Renault
,
Valérie Vallet
,
Rémi Maurice
Journal articles
hal-03951670v1
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Excited states of polonium(IV): electron correlation and spin–orbit coupling in the Po4+ free ion and in the bare and solvated [PoCl5]− and [PoCl6]2− complexes
Nadiya Zhutova
,
Florent Réal
,
Eric Renault
,
Valérie Vallet
,
Rémi Maurice
Journal articles
hal-04223088v1
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Electronic Structure and Magneto-Structural Correlations Study of Cu2UL Trinuclear Schiff Base Complexes: A 3d-5f-3d Case
Samir Meskaldji
,
Lotfi Belkhiri
,
Rémi Maurice
,
Karine Costuas
,
Boris Le Guennic
Journal articles
hal-04011284v1
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Excited states of polonium(iv): electron correlation and spin–orbit coupling in the Po4+ free ion and in the bare and solvated [PoCl5]− and [PoCl6]2- complexes
Nadiya Zhutova
,
Florent Réal
,
Eric Renault
,
Valérie Vallet
,
Rémi Maurice
Journal articles
hal-04221261v1
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Pourbaix diagram of astatine revisited: experimental investigations
Lu Liu
,
Rémi Maurice
,
Nicolas Galland
,
Philippe Moisy
,
Julie Champion
Journal articles
hal-03776952v1
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Antisymmetric Exchange in a Real Copper Triangular Complex
Mohammed-Amine Bouammali
,
Nicolas Suaud
,
Nathalie Guihéry
,
Rémi Maurice
Journal articles
hal-03776943v1
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Geometries, interaction energies and bonding in [Po(H2O)n]4+ and [PoCln]4-n complexes
Nadiya Zhutova
,
Florent Réal
,
Valérie Vallet
,
Rémi Maurice
Journal articles
hal-03768316v1
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Characterization of Uranyl Coordinated by Equatorial Oxygen: Oxo in UO$_3$ versus Oxyl in UO$_3^+$
Eric Renault
,
Jiwen Jian
,
Rémi Maurice
,
Michael J. van Stipdonk
,
Irena J. Tatosian
Journal articles
hal-03323270v1
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Magnetic Anisotropy in a Cubane-like Ni$_4$ Complex: An Ab Initio Perspective
Rémi Maurice
Journal articles
hal-03217634v1
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An expanded halogen bonding scale using astatine
Lu Liu
,
Seyfeddine Rahali
,
Rémi Maurice
,
Cecilia Gomez Pech
,
Gilles F Montavon
Journal articles
hal-03312159v1
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La radiochimie théorique comme composante essentielle de la radiochimie moléculaire :
Rémi Maurice
,
Eléonor Acher
,
Nicolas Galland
,
André Severo Pereira Gomes
,
Dominique Guillaumont
L'Actualité Chimique, 2021, 460-461, pp.42-47
Journal articles
hal-03172988v1
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Extraction of giant Dzyaloshinskii–Moriya interaction from ab initio calculations: First-order spin–orbit coupling model and methodological study
Mohammed-Amine Bouammali
,
Nicolas Suaud
,
Rémi Maurice
,
Nathalie Guihéry
Journal articles
hal-03428828v1
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How to create giant Dzyaloshinskii–Moriya interactions? Analytical derivation and ab initio calculations on model dicopper(II) complexes
Mohammed-Amine Bouammali
,
Nicolas Suaud
,
Cyril Martins
,
Rémi Maurice
,
Nathalie Guihéry
Journal articles
hal-03191170v1
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Quantum chemical topology at the spin–orbit configuration interaction level: Application to astatine compounds
Cecilia Gomez Pech
,
Pi A.B. Haase
,
Dumitru‐claudiu Sergentu
,
Anastasia Borschevsky
,
Julien Pilmé
Journal articles
hal-02927706v1
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Controlling Cation-Cation Interactions in Uranyl Coordination Dimers by Varying the Length of the Dicarboxylate Linker
Rémi Maurice
,
Phuong D Dau
,
Maxime Hodée
,
Eric Renault
,
John K Gibson
Journal articles
hal-03370975v1
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Towards a Stronger Halogen Bond Involving Astatine: Unexpected Adduct with Bu3PO Stabilized by Hydrogen Bonding
Lu Liu
,
Ning Guo
,
Julie Champion
,
Jérôme Graton
,
Gilles F Montavon
Journal articles
hal-03095955v1
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Relevance of effective bond orders in heterodiatomic molecules and role of the spin-orbit coupling in the AtX (X=At–F) series
Cecilia Gomez Pech
,
Pi A.B. Haase
,
Nicolas Galland
,
Anastasia Borschevsky
,
Rémi Maurice
Journal articles
hal-02327747v1
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UV–Vis Absorption Spectroscopy of Polonium(IV) Chloride Complexes: An Electronic Structure Theory Study
Ange Stoïanov
,
Julie Champion
,
Rémi Maurice
Journal articles
hal-02150692v1
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Influence of ancillary ligands and solvents on the nuclearity of Ni–Ln complexes
Jean- Pierre Costes
,
Sonia Mallet-Ladeira
,
Laure Vendier
,
Rémi Maurice
,
Wolfgang Wernsdorfer
Journal articles
hal-02063674v1
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Experimental and computational evidence of halogen bonds involving astatine
Ning Guo
,
Rémi Maurice
,
David Tézé
,
Jérôme Graton
,
Julie Champion
Journal articles
in2p3-01769551v1
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The bonding picture in hypervalent XF3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology
Mohamed Amaouch
,
Dumitru-Claudiu Sergentu
,
David Steinmetz
,
Rémi Maurice
,
Nicolas Galland
Journal articles
in2p3-01628255v1
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Targeted radionuclide therapy with astatine-211: Oxidative dehalogenation of astatobenzoate conjugates
David Teze
,
Dumitru-Claudiu Sergentu
,
Valentina Kalichuk
,
Jacques Barbet
,
David Deniaud
Journal articles
hal-03346519v1
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Advances on the determination of the astatine Pourbaix diagram: Predomination of AtO(OH)2− over At− in basic conditions
Dumitru-Claudiu Sergentu
,
David Teze
,
Andrea Sabatié-Gogova
,
Cyrille Alliot
,
Ning Guo
Journal articles
in2p3-01274072v1
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211 At-labeled agents for alpha-immunotherapy: On the in vivo stability of astatine-agent bonds
Tahra F Ayed
,
Julien Pilmé
,
David Tézé
,
Fadel Bassal
,
Jacques F Barbet
Journal articles
inserm-01414904v1
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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
Journal articles
in2p3-01351335v1
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Heptavalent Neptunium in a Gas-Phase Complex: (NpVIIO3+)(NO3–)2
Phuong D. Dau
,
Rémi Maurice
,
Eric Renault
,
John K. Gibson
Journal articles
in2p3-01375624v1
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The Heaviest Possible Ternary Trihalogen Species, IAtBr−, Evidenced in Aqueous Solution: An Experimental Performance Driven by Computations
Ning Guo
,
Dumitru-Claudiu Sergentu
,
David Teze
,
Julie Champion
,
Gilles F Montavon
Journal articles
in2p3-01405047v1
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Scrutinizing "invisible" astatine: A challenge for modern density functionals
Dumitru-Claudiu Sergentu
,
Grégoire David
,
Gilles F Montavon
,
Rémi Maurice
,
Nicolas Galland
Journal articles
in2p3-01312975v1
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Unraveling the hydration-induced ground-state change of AtO+ by relativistic and multiconfigurational wave-function-based methods
Dumitru-Claudiu Sergentu
,
Florent Réal
,
Gilles F Montavon
,
Nicolas Galland
,
Rémi Maurice
Journal articles
in2p3-01447927v1
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Adsorbate-induced changes in magnetic interactions in Fe2(dobdc) with adsorbed hydrocarbon molecules
Pragya Verma
,
Rémi Maurice
,
D.G. Truhlar
Journal articles
in2p3-01323355v1
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Identifying the Interactions That Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc)
Pragya Verma
,
Rémi Maurice
,
Donald G. Truhlar
Journal articles
in2p3-01250172v1
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Effective bond orders from two-step spin-orbit coupling approaches: The I2, At2 , IO+, and AtO+ case studies
Rémi Maurice
,
Florent Réal
,
Andre Severo Pereira Gomes
,
Valérie Vallet
,
Gilles F Montavon
Journal articles
in2p3-01123856v1
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Electronic structures and geometries of the XF3 (X = Cl, Br, I, At) fluorides
Dumitru-Claudiu Sergentu
,
Mohamed Amaouch
,
Julien Pilmé
,
Nicolas Galland
,
Rémi Maurice
Journal articles
in2p3-01201552v1
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Synergy and destructive interferences between local magnetic anisotropies in binuclear complexes
Nathalie Guihéry
,
Renaud Ruamps
,
Rémi Maurice
,
Coen de Graaf
Journal articles
in2p3-01254056v1
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Synthesis and Structures of Plutonyl Nitrate Complexes: Is Plutonium Heptavalent in PuO3(NO3)2− ?
Rémi Maurice
,
Eric Renault
,
Yu Gong
,
Philip X. Rutkowski
,
John K. Gibson
Journal articles
in2p3-01121844v1
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Role of the Metal in the Bonding and Properties of Bimetallic Complexes Involving Manganese, Iron, and Cobalt
Stephen Tereniak
,
Rebecca K. Carlson
,
Laura Clouston
,
Victor G. Young
,
Eckhard Bill
Journal of the American Chemical Society, 2014, 136, pp.1842 - 1855
Journal articles
in2p3-01631070v1
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Unusual structure, bonding and properties in a californium borate
Matthew J. Polinski
,
Edward B. Garner
,
Rémi Maurice
,
Nora Planas
,
Jared T. Stritzinger
Journal articles
in2p3-00966875v1
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Computational determination of the dominant triplet population mechanism in photoexcited benzophenone
Dumitru-Claudiu Sergentu
,
Rémi Maurice
,
Remco W. A. Havenith
,
Ria Broer
,
Daniel Roca-Sanjuán
Journal articles
in2p3-01080854v1
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Interplay between Local Anisotropies in Binuclear Complexes
Renaud Ruamps
,
Rémi Maurice
,
Coen de Graaf
,
Nathalie Guihéry
Journal articles
in2p3-00983068v1
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CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
Joshua Borycz
,
Li-Chiang Lin
,
Eric D. Bloch
,
Jihan Kim
,
Allison L. Dzuback
Journal articles
in2p3-00981792v1
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Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes.
Rémi Maurice
,
Coen De Graaf
,
Nathalie Guihéry
Journal articles
hal-00906982v1
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Thorium and Uranium Carbide Cluster Cations in the Gas Phase: Similarities and Differences between Thorium and Uranium
Cláudia Pereira
,
Rémi Maurice
,
Ana F. Lucena
,
Shuxian Hu
,
Antonio P. Goncalves
Journal articles
in2p3-01631045v1
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Giant Ising-type Magnetic Anisotropy in Trigonal Bipyramidal Ni(II) Complexes : Experiment and Theory.
Renaud Ruamps
,
Rémi Maurice
,
L.J. Batchelor
,
Martial Boggio-Pasqua
,
Régis Guillot
Journal articles
hal-00795681v1
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Magnetic State of Pyrochlore Cd2Os2O7 Emerging from Strong Competition of Ligand Distortions and Longer-Range Crystalline Anisotropy
Nikolay A Bogdanov
,
Rémi Maurice
,
Ioannis Rousochatzakis
,
Jeroen van den Brink
,
Liviu Hozoi
Journal articles
in2p3-01629470v1
|
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Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe2(dobdc)
Rémi Maurice
,
Pragya Verma
,
Joseph M. Zadrozny
,
Sijie Luo
,
Joshua Borycz
Journal articles
in2p3-01631034v1
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Origin of the Magnetic Anisotropy in Ni(II) and Co(II) Heptacoordinate Complexes.
Renaud Ruamps
,
L.J. Batchelor
,
Rémi Maurice
,
Nayanmoni Gogoi
,
P. Jiménez-Lozano
Journal articles
hal-00779369v1
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First-principles study of magnetic interactions in cupric oxide
Abdul-Muizz Pradipto
,
Rémi Maurice
,
Nathalie Guihéry
,
Coen de Graaf
,
Ria Broer
Journal articles
hal-00864154v1
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Magnetic interactions in LiCu2O2: Single-chain versus double-chain models
Rémi Maurice
,
Abdul-Muizz Pradipto
,
Coen de Graaf
,
Ria Broer
Journal articles
in2p3-01631019v1
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Pentacoordinate NiII Complexes: Preparation, Magnetic Measurements, and Ab Initio Calculations of the Magnetic Anisotropy Terms
Jean- Pierre Costes
,
Rémi Maurice
,
Laure Vendier
Journal articles
hal-00869441v1
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Theoretical determination of the zero-field splitting in copper acetate monohydrate.
Rémi Maurice
,
Kanthen Sivalingam
,
Dmitry Ganyushin
,
Nathalie Guihéry
,
Coen de Graaf
Journal articles
hal-00864012v1
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Pentanuclear cyanide-bridged complexes based on highly anisotropic Co(II) seven-coordinate building blocks: synthesis, structure, and magnetic behavior.
Luke J. Batchelor
,
Marco Sangalli
,
Régis Guillot
,
Nathalie Guihéry
,
Rémi Maurice
Journal articles
hal-00864146v1
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Magnetic Anisotropy in NiII-YIII Binuclear Complexes: On the Importance of Both the First Coordination Sphere of the NiII Ion and the YIII Ion Belonging to the Second Coordination Sphere
Rémi Maurice
,
Laure Vendier
,
Jean- Pierre Costes
Journal articles
hal-00869437v1
|
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Antisymmetric Magnetic Interactions in Oxo-Bridged Copper(II) Bimetallic Systems
Rémi Maurice
,
A. M. Pradipto
,
Nathalie Guihéry
,
R. Broer
,
C. de Graaf
Journal articles
hal-00864006v1
|
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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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Rigorous Extraction of the Anisotropic Multispin Hamiltonian in Bimetallic Complexes from the Exact Electronic Hamiltonian
Rémi Maurice
,
Nathalie Guihéry
,
Roland Bastardis
,
Cohen de Graaf
Journal articles
hal-00863055v1
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Magnetostructural relations from a combined ab initio and ligand field analysis for the nonintuitive zero-field splitting in Mn(III) complexes.
Rémi Maurice
,
Coen de Graaf
,
Nathalie Guihéry
Journal articles
hal-00863114v1
|
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Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians
Rémi Maurice
,
Roland Bastardis
,
Cohen de Graaf
,
Nicolas Suaud
,
Talal Mallah
Journal articles
hal-00862784v1
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