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Rémi Maurice

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CNRS researcher #### Inorganic theoretical chemistry (CTI) team Rennes institute of chemical sciences (ISCR), UMR CNRS 6226 Short CV: - 2008-2011: PhD in Theoretical Chemistry - University of Toulouse (France) and University of Tarragona (Spain) Molecular magnetism: "Zero-field anisotropic spin Hamiltonians in first-row transition metal complexes: Theory, models and applications". - 2011-2012: Post-doctorate in the University of Groningen (The Netherlands) Solid state magnetism and photophysics of organic systems. - 2012-2013: Post-doctorate in the University of Minnesota (United States of America) Theoretical radiochemistry and metal-organic frameworks. - Since 2013: CNRS researcher in Nantes (France, 2013-2021) and then in Rennes (France, since 2021) Theoretical radiochemistry and physical properties. - 2018: *Habilitation à diriger des recherches* - University of Nantes (France) Physical chemistry, theoretical chemistry: "On the role of relativistic effects on the structural, physical and chemical properties of molecules and materials". Current topics: - Theoretical radiochemistry: gas phase chemistry, spectroscopy, chemistry in solution and chemical bonding. - Physical properties: magnetism. Quantum mechanical methods: - Wave function theory calculations (CASSCF, CASPT2, NEVPT2, MRCI, SOCI, *etc.*). - Density functional theory calculations (DFT and 2*c*-DFT). **More details at** <https://remimaurice.com>. **The list of my publications is also available at** <https://orcid.org/0000-0003-2889-6518> and <https://remimaurice.com/publications>.

Publications

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The resolution of the weak-exchange limit made rigorous, simple and general in binuclear complexes

Dumitru-Claudiu Sergentu , Boris Le Guennic , Rémi Maurice
Physical Chemistry Chemical Physics, 2024, Physical Chemistry Chemical Physics, 26 (8), pp.6844-6861. ⟨10.1039/d3cp04943d⟩
Journal articles hal-04480522v1
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Stability of the protactinium(V) mono-oxo cation probed by first-principle calculations

Tamara Shaaban , Florent Réal , Rémi Maurice , Valérie Vallet
Chemistry - A European Journal, 2024, 30 (15), pp.e202304068. ⟨10.1002/chem.202304068⟩
Journal articles hal-04329412v1
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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 of Physical Chemistry A, 2023, 127 (6), pp.1475-1490. ⟨10.1021/acs.jpca.2c08755⟩
Journal articles hal-04011284v1

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
Physical Chemistry Chemical Physics, 2023, 25, pp.24603-24612. ⟨10.1039/D3CP03317A⟩
Journal articles hal-04221261v1
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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
Physical Chemistry Chemical Physics, 2023, 25, pp.10033-10041. ⟨10.1039/D3CP00323J⟩
Journal articles hal-03951670v1
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Pourbaix diagram of astatine revisited: experimental investigations

Lu Liu , Rémi Maurice , Nicolas Galland , Philippe Moisy , Julie Champion
Inorganic Chemistry, 2022, 61 (34), pp.13462-13470. ⟨10.1021/acs.inorgchem.2c01918⟩
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
Inorganic Chemistry, 2022, 61 (31), pp.12138-12148. ⟨10.1021/acs.inorgchem.2c00939⟩
Journal articles hal-03776943v1

Geometries, interaction energies and bonding in [Po(H2O)n]4+ and [PoCln]4-n complexes

Nadiya Zhutova , Florent Réal , Valérie Vallet , Rémi Maurice
Physical Chemistry Chemical Physics, 2022, 24, pp.26180-26189. ⟨10.1039/d2cp04001h⟩
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
J.Phys.Chem.A, 2021, 125 (25), pp.5544-5555. ⟨10.1021/acs.jpca.1c03818⟩
Journal articles hal-03323270v1
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Magnetic Anisotropy in a Cubane-like Ni$_4$ Complex: An Ab Initio Perspective

Rémi Maurice
Inorganic Chemistry, 2021, 60 (9), pp.6306-6318. ⟨10.1021/acs.inorgchem.1c00047⟩
Journal articles hal-03217634v1
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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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An expanded halogen bonding scale using astatine

Lu Liu , Seyfeddine Rahali , Rémi Maurice , Cecilia Gomez Pech , Gilles F Montavon
Chemical Science, 2021, 12 (32), pp.10855-10861. ⟨10.1039/d1sc02133h⟩
Journal articles hal-03312159v1
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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
J.Chem.Phys., 2021, 154 (13), pp.134301. ⟨10.1063/5.0045569⟩
Journal articles hal-03191170v1
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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
J.Chem.Phys., 2021, 155 (16), pp.164305. ⟨10.1063/5.0065213⟩
Journal articles hal-03428828v1
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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 of Computational Chemistry, 2020, 41 (23), pp.2055-2065. ⟨10.1002/jcc.26373⟩
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
European Journal of Inorganic Chemistry, 2020, ⟨10.1002/ejic.202000840⟩
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
Chemistry - A European Journal, 2020, 26 (17), pp.3713-3717. ⟨10.1002/chem.201905389⟩
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
Physical Review A, 2019, 100 (3), pp.032518. ⟨10.1103/PhysRevA.100.032518⟩
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
Inorganic Chemistry, 2019, 58 (10), pp.7036-7043. ⟨10.1021/acs.inorgchem.9b00668⟩
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
Dalton Transactions, 2019, 48 (10), pp.3404-3414. ⟨10.1039/c9dt00370c⟩
Journal articles hal-02063674v1

Experimental and computational evidence of halogen bonds involving astatine

Ning Guo , Rémi Maurice , David Tézé , Jérôme Graton , Julie Champion
Nature Chemistry, 2018, 10 (4), pp.428 - 434. ⟨10.1038/s41557-018-0011-1⟩
Journal articles in2p3-01769551v1
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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
Scientific Reports, 2017, 7 (1), ⟨10.1038/s41598-017-02614-2⟩
Journal articles hal-03346519v1

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 of Computational Chemistry, 2017, 38, pp.2753 - 2762. ⟨10.1002/jcc.24905⟩
Journal articles in2p3-01628255v1

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
Chemistry - A European Journal, 2016, 22, pp.2964-2971. ⟨10.1002/chem.201504403⟩
Journal articles in2p3-01274072v1
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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
Angewandte Chemie International Edition, 2016, 55, pp.15369-15372. ⟨10.1002/anie.201608746⟩
Journal articles in2p3-01405047v1

Scrutinizing "invisible" astatine: A challenge for modern density functionals

Dumitru-Claudiu Sergentu , Grégoire David , Gilles F Montavon , Rémi Maurice , Nicolas Galland
Journal of Computational Chemistry, 2016, 37, pp.1345-1354. ⟨10.1002/jcc.24326⟩
Journal articles in2p3-01312975v1
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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
European Journal of Medicinal Chemistry, 2016, 116, pp.156 - 164. ⟨10.1016/j.ejmech.2016.03.082⟩
Journal articles inserm-01414904v1

Adsorbate-induced changes in magnetic interactions in Fe2(dobdc) with adsorbed hydrocarbon molecules

Pragya Verma , Rémi Maurice , D.G. Truhlar
Journal of Physical Chemistry C, 2016, 120, pp.9933-9948. ⟨10.1021/acs.jpcc.6b03240⟩
Journal articles in2p3-01323355v1
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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
Physical Chemistry Chemical Physics, 2016, 18, pp.32703-32712. ⟨10.1039/C6CP05028J⟩
Journal articles in2p3-01447927v1

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
Magnetochemistry, 2016, 2, pp.31. ⟨10.3390/magnetochemistry2030031⟩
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
Inorganic Chemistry, 2016, 55, pp.9830-9837. ⟨10.1021/acs.inorgchem.6b01617⟩
Journal articles in2p3-01375624v1

Synergy and destructive interferences between local magnetic anisotropies in binuclear complexes

Nathalie Guihéry , Renaud Ruamps , Rémi Maurice , Coen de Graaf
AIP Conference Proceedings, 2015, 1702, pp.090015. ⟨10.1063/1.4938823⟩
Journal articles in2p3-01254056v1
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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 of Chemical Physics, 2015, 143, pp.114306. ⟨10.1063/1.4930609⟩
Journal articles in2p3-01201552v1
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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
Inorganic Chemistry, 2015, 54, pp.2367-2373. ⟨10.1021/ic502969w⟩
Journal articles in2p3-01121844v1
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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 of Chemical Physics, 2015, 142, pp.094305. ⟨10.1063/1.4913738⟩
Journal articles in2p3-01123856v1

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 of Physical Chemistry C, 2015, 119, pp.28499-28511. ⟨10.1021/acs.jpcc.5b10382⟩
Journal articles in2p3-01250172v1
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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
Physical Chemistry Chemical Physics, 2014, 16, pp.25393-25403. ⟨10.1039/C4CP03277B⟩
Journal articles in2p3-01080854v1
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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
Nature Chemistry, 2014, 6, pp.387-392. ⟨10.1038/nchem.1896⟩
Journal articles in2p3-00966875v1
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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 of Physical Chemistry C, 2014, 118, pp.12230-12240. ⟨10.1021/jp500313j⟩
Journal articles in2p3-00981792v1
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Interplay between Local Anisotropies in Binuclear Complexes

Renaud Ruamps , Rémi Maurice , Coen de Graaf , Nathalie Guihéry
Inorganic Chemistry, 2014, 53, pp.4508-4516. ⟨10.1021/ic500180k⟩
Journal articles in2p3-00983068v1

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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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
Physical Review Letters, 2013, 110, pp.127206. ⟨10.1103/PhysRevLett.110.127206⟩
Journal articles in2p3-01629470v1

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 of the American Chemical Society, 2013, 135 (8), pp.3017-3026. ⟨10.1021/ja308146e⟩
Journal articles hal-00795681v1

Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes.

Rémi Maurice , Coen De Graaf , Nathalie Guihéry
Physical Chemistry Chemical Physics, 2013, 15 (43), pp.18784-804. ⟨10.1039/c3cp52521j⟩
Journal articles hal-00906982v1

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
Chemistry - A European Journal, 2013, 19 (3), pp.950-956. ⟨10.1002/chem.201202492⟩
Journal articles hal-00779369v1

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
Inorganic Chemistry, 2013, 52, pp.9379 - 9389. ⟨10.1021/ic400953e⟩
Journal articles in2p3-01631034v1

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
Inorganic Chemistry, 2013, 52, pp.10968 - 10975. ⟨10.1021/ic401058b⟩
Journal articles in2p3-01631045v1
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Magnetic interactions in LiCu2O2: Single-chain versus double-chain models

Rémi Maurice , Abdul-Muizz Pradipto , Coen de Graaf , Ria Broer
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 86, pp.24411. ⟨10.1103/PhysRevB.86.024411⟩
Journal articles in2p3-01631019v1

First-principles study of magnetic interactions in cupric oxide

Abdul-Muizz Pradipto , Rémi Maurice , Nathalie Guihéry , Coen de Graaf , Ria Broer
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 85, pp.014409/1-014409/7. ⟨10.1103/PhysRevB.85.014409⟩
Journal articles hal-00864154v1

Pentacoordinate NiII Complexes: Preparation, Magnetic Measurements, and Ab Initio Calculations of the Magnetic Anisotropy Terms

Jean- Pierre Costes , Rémi Maurice , Laure Vendier
Chemistry - A European Journal, 2012, 18 (13), pp.4031-4040. ⟨10.1002/chem.201103641⟩
Journal articles hal-00869441v1

Theoretical determination of the zero-field splitting in copper acetate monohydrate.

Rémi Maurice , Kanthen Sivalingam , Dmitry Ganyushin , Nathalie Guihéry , Coen de Graaf
Inorganic Chemistry, 2011, 50 (13), pp.6229-36. ⟨10.1021/ic200506q⟩
Journal articles hal-00864012v1

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
Inorganic Chemistry, 2011, 50 (21), pp.11075-11081. ⟨10.1021/ic201623e⟩
Journal articles hal-00869437v1

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
Inorganic Chemistry, 2011, 50 (23), pp.12045-52. ⟨10.1021/ic201534e⟩
Journal articles hal-00864146v1

Antisymmetric Magnetic Interactions in Oxo-Bridged Copper(II) Bimetallic Systems

Rémi Maurice , A. M. Pradipto , Nathalie Guihéry , R. Broer , C. de Graaf
Journal of Chemical Theory and Computation, 2010, 6 (10), pp.3092-3101. ⟨10.1021/ct100329n⟩
Journal articles hal-00864006v1

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 of Chemical Physics, 2010, 133 (8), pp.084307/1-084307/12. ⟨10.1063/1.3480014⟩
Journal articles hal-00863114v1

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 of Chemical Theory and Computation, 2010, 6 (1), pp.55-65. ⟨10.1021/ct900473u⟩
Journal articles hal-00863055v1

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

Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians

Rémi Maurice , Roland Bastardis , Cohen de Graaf , Nicolas Suaud , Talal Mallah
Journal of Chemical Theory and Computation, 2009, 5 (11), pp.2977-2984. ⟨10.1021/ct900326e⟩
Journal articles hal-00862784v1

Analytical Derivations for the Description of Magnetic Anisotropy in Transition Metal Complexes

Rémi Maurice , Nicolas Suaud , Nathalie Guihéry
Challenges and Advances in Computational Chemistry and Physics, 34, Springer Science and Business Media B.V., pp.63-110, 2023, ⟨10.1007/978-3-031-31038-6_2⟩
Book sections hal-04337940v1

Magnetism in Binuclear Compounds: Theoretical Insights

Rémi Maurice , Talal Mallah , Nathalie Guihéry
Kalck, P. Modes of Cooperative Effects in Dinuclear Complexes, 70, SPRINGER INTERNATIONAL PUBLISHING AG, pp.207-233, 2023, Topics in Organometallic Chemistry, 978-3-031-32250-1; 978-3-031-32249-5. ⟨10.1007/3418_2022_78⟩
Book sections hal-04335887v1
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Zero-field splitting in transition metal complexes: Ab initio calculations, effective Hamiltonians, model Hamiltonians, and crystal-field models

Rémi Maurice , R. Broer , Nathalie Guihéry , C. de Graaf
Hanbook of Relativistic Quantum Chemistry, 2016, 978-3-642-41611-8. ⟨10.1007/978-3-642-41611-8_37-1⟩
Book sections in2p3-01323359v1
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On the role of relativistic effects on the structural, physical and chemical properties of molecules and materials

Rémi Maurice
Theoretical and/or physical chemistry. Université de Nantes (UNAM), 2018
Habilitation à diriger des recherches tel-02308305v1