Nombre de documents

39

Rémi Maurice


 

CNRS researcher, SUBATECH, UMR CNRS 6457, IN2P3/IMT Atlantique/Université de Nantes

 

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)

Actinide chemistry and metal-organic frameworks.

Since 2013: CNRS researcher in Nantes (France)

Chemistry of radioelements.

 

Current topics:

  • Gas-phase chemistry of the actinides.
  • Astatine (Z = 85) chemitry.
  • Spectroscopy of polonium(IV) (Z = 84) complexes.
  • Role of spin-orbit coupling on chemical bonding.


Methods:

  • Wave function theory calculations (CASSCF, NEVPT2, MRCI, SOCI, etc.).
  • Density functional theory calculations (DFT and 2c-DFT).


Article dans une revue37 documents

  • David Teze, Dumitru-Claudiu Sergentu, Valentina Kalichuk, Jacques Barbet, David Deniaud, et al.. Targeted radionuclide therapy with astatine-211: Oxidative dehalogenation of astatobenzoate conjugates. Scientific Reports, Nature Publishing Group, 2017, 7, pp.2579. 〈10.1038/s41598-017-02614-2〉. 〈in2p3-01529705〉
  • Mohamed Amaouch, Dumitru-Claudiu Sergentu, David Steinmetz, Rémi Maurice, Nicolas Galland, et al.. The bonding picture in hypervalent XF3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology. Journal of Computational Chemistry, Wiley, 2017, 38, pp.2753 - 2762. 〈10.1002/jcc.24905〉. 〈in2p3-01628255〉
  • Dumitru-Claudiu Sergentu, David Teze, Andrea Sabatié-Gogova, Cyrille Alliot, Ning Guo, et al.. Advances on the determination of the astatine Pourbaix diagram: Predomination of AtO(OH)2 over At in basic conditions. Chemistry - A European Journal, Wiley-VCH Verlag, 2016, 22, pp.2964-2971. 〈10.1002/chem.201504403〉. 〈in2p3-01274072〉
  • Ning Guo, Dumitru-Claudiu Sergentu, David Teze, Julie Champion, Gilles Montavon, et al.. The Heaviest Possible Ternary Trihalogen Species, IAtBr, Evidenced in Aqueous Solution: An Experimental Performance Driven by Computations. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2016, 55, pp.15369-15372. 〈10.1002/anie.201608746〉. 〈in2p3-01405047〉
  • Benjamin Cahier, Rémi Maurice, Hélène Bolvin, Talal Mallah, Nathalie Guihéry. Tools for predicting the nature and magnitude of magnetic anisotropy in transition metal complexes: Application to Co(II) complexes. Magnetochemistry, MDPI, 2016, 2, pp.31. 〈10.3390/magnetochemistry2030031〉. 〈in2p3-01351335〉
  • Pragya Verma, R. Maurice, D.G. Truhlar. Adsorbate-induced changes in magnetic interactions in Fe2(dobdc) with adsorbed hydrocarbon molecules. Journal of Physical Chemistry C, American Chemical Society, 2016, 120, pp.9933-9948. 〈10.1021/acs.jpcc.6b03240〉. 〈in2p3-01323355〉
  • Tahra Ayed, Julien Pilmé, David Tézé, Fadel Bassal, Jacques Barbet, et al.. 211 At-labeled agents for alpha-immunotherapy: On the in vivo stability of astatine-agent bonds. European Journal of Medicinal Chemistry, Elsevier, 2016, 116, pp.156 - 164. 〈10.1016/j.ejmech.2016.03.082〉. 〈inserm-01414904〉
  • Dumitru-Claudiu Sergentu, Grégoire David, Gilles Montavon, Rémi Maurice, Nicolas Galland. Scrutinizing "invisible" astatine: A challenge for modern density functionals. Journal of Computational Chemistry, Wiley, 2016, 37, pp.1345-1354. 〈10.1002/jcc.24326〉. 〈in2p3-01312975〉
  • Phuong D. Dau, Rémi Maurice, Eric Renault, John K. Gibson. Heptavalent Neptunium in a Gas-Phase Complex: (NpVIIO3+)(NO3)2. Inorganic Chemistry, American Chemical Society, 2016, 55, pp.9830-9837. 〈10.1021/acs.inorgchem.6b01617〉. 〈in2p3-01375624〉
  • Dumitru-Claudiu Sergentu, Florent Réal, Gilles Montavon, Nicolas Galland, Rémi Maurice. Unraveling the hydration-induced ground-state change of AtO+ by relativistic and multiconfigurational wave-function-based methods . Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18, pp.32703-32712. 〈10.1039/C6CP05028J 〉. 〈in2p3-01447927〉
  • Nathalie Guihéry, Renaud Ruamps, Rémi Maurice, Coen De Graaf. Synergy and destructive interferences between local magnetic anisotropies in binuclear complexes. AIP Conference Proceedings, American Institute of Physics, 2015, 1702, pp.090015. 〈10.1063/1.4938823〉. 〈in2p3-01254056〉
  • Pragya Verma, Rémi Maurice, Donald G. Truhlar. Identifying the Interactions That Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc). Journal of Physical Chemistry C, American Chemical Society, 2015, 119, pp.28499-28511. 〈10.1021/acs.jpcc.5b10382〉. 〈in2p3-01250172〉
  • Rémi Maurice, Florent Réal, André Severo Pereira Gomes, Valérie Vallet, Gilles Montavon, et al.. Effective bond orders from two-step spin-orbit coupling approaches: The I2, At2 , IO+, and AtO+ case studies. Journal of Chemical Physics, American Institute of Physics, 2015, 142, pp.094305. 〈10.1063/1.4913738〉. 〈in2p3-01123856〉
  • Dumitru-Claudiu Sergentu, Mohamed Amaouch, Julien Pilmé, Nicolas Galland, Rémi Maurice. Electronic structures and geometries of the XF3 (X = Cl, Br, I, At) fluorides. Journal of Chemical Physics, American Institute of Physics, 2015, 143, pp.114306. 〈10.1063/1.4930609〉. 〈in2p3-01201552〉
  • Rémi Maurice, Eric Renault, Yu Gong, Philip X. Rutkowski, John K. Gibson. Synthesis and Structures of Plutonyl Nitrate Complexes: Is Plutonium Heptavalent in PuO3(NO3)2 ?. Inorganic Chemistry, American Chemical Society, 2015, 54, pp.2367-2373. 〈10.1021/ic502969w〉. 〈in2p3-01121844〉
  • Matthew J. Polinski, Edward B. Garner, Rémi Maurice, Nora Planas, Jared T. Stritzinger, et al.. Unusual structure, bonding and properties in a californium borate. Nature Chemistry, Nature Publishing Group, 2014, 6, pp.387-392. 〈10.1038/nchem.1896〉. 〈in2p3-00966875〉
  • Joshua Borycz, Li-Chiang Lin, Eric Bloch, Jihan Kim, Allison Dzuback, et al.. CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations. Journal of Physical Chemistry C, American Chemical Society, 2014, 118, pp.12230-12240. 〈10.1021/jp500313j〉. 〈in2p3-00981792〉
  • Stephen Tereniak, Rebecca K. Carlson, Laura Clouston, Victor G. Young, Eckhard Bill, et al.. Role of the Metal in the Bonding and Properties of Bimetallic Complexes Involving Manganese, Iron, and Cobalt. Journal of the American Chemical Society, American Chemical Society, 2014, 136, pp.1842 - 1855. 〈in2p3-01631070〉
  • Renaud Ruamps, Rémi Maurice, Coen De Graaf, Nathalie Guihéry. Interplay between Local Anisotropies in Binuclear Complexes. Inorganic Chemistry, American Chemical Society, 2014, 53, pp.4508-4516. 〈10.1021/ic500180k〉. 〈in2p3-00983068〉
  • Dumitru-Claudiu Sergentu, Rémi Maurice, Remco W. A. Havenith, Ria Broer, Daniel Roca-Sanjuán. Computational determination of the dominant triplet population mechanism in photoexcited benzophenone. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16, pp.25393-25403. 〈in2p3-01080854〉
  • Renaud Ruamps, L.J. Batchelor, Rémi Maurice, Nayanmoni Gogoi, P. Jiménez-Lozano, et al.. Origin of the Magnetic Anisotropy in Ni(II) and Co(II) Heptacoordinate Complexes.. Chemistry - A European Journal, Wiley-VCH Verlag, 2013, 19 (3), pp.950-956. 〈10.1002/chem.201202492〉. 〈hal-00779369〉
  • Renaud Ruamps, Rémi Maurice, L.J. Batchelor, Martial Boggio-Pasqua, Régis Guillot, et al.. Giant Ising-type Magnetic Anisotropy in Trigonal Bipyramidal Ni(II) Complexes : Experiment and Theory.. Journal of the American Chemical Society, American Chemical Society, 2013, 135 (8), pp.3017-3026. 〈10.1021/ja308146e〉. 〈hal-00795681〉
  • Cláudia Pereira, Rémi Maurice, Ana F. Lucena, Shuxian Hu, Antonio P. Goncalves, et al.. Thorium and Uranium Carbide Cluster Cations in the Gas Phase: Similarities and Differences between Thorium and Uranium. Inorganic Chemistry, American Chemical Society, 2013, 52, pp.10968 - 10975. 〈10.1021/ic401058b〉. 〈in2p3-01631045〉
  • Rémi Maurice, Pragya Verma, Joseph M. Zadrozny, Sijie Luo, Joshua Borycz, et al.. Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe2(dobdc). Inorganic Chemistry, American Chemical Society, 2013, 52, pp.9379 - 9389. 〈10.1021/ic400953e〉. 〈in2p3-01631034〉
  • Nikolay Bogdanov, Rémi Maurice, Ioannis Rousochatzakis, Jeroen Van den Brink, Liviu Hozoi. Magnetic State of Pyrochlore Cd2Os2O7 Emerging from Strong Competition of Ligand Distortions and Longer-Range Crystalline Anisotropy. Physical Review Letters, American Physical Society, 2013, 110, pp.127206. 〈10.1103/PhysRevLett.110.127206〉. 〈in2p3-01629470〉
  • Rémi Maurice, Coen De Graaf, Nathalie Guihéry. Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (43), pp.18784-804. 〈10.1039/c3cp52521j〉. 〈hal-00906982〉
  • Jean-Pierre Costes, Rémi Maurice, Laure Vendier. Pentacoordinate NiII Complexes: Preparation, Magnetic Measurements, and Ab Initio Calculations of the Magnetic Anisotropy Terms. Chemistry - A European Journal, Wiley-VCH Verlag, 2012, 18 (13), pp.4031-4040. 〈10.1002/chem.201103641〉. 〈hal-00869441〉
  • Abdul-Muizz Pradipto, Rémi Maurice, Nathalie Guihéry, Coen De Graaf, Ria Broer. First-principles study of magnetic interactions in cupric oxide. Physical Review B : Condensed matter and materials physics, American Physical Society, 2012, 85, pp.014409/1-014409/7. 〈10.1103/PhysRevB.85.014409〉. 〈hal-00864154〉
  • Rémi Maurice, Abdul-Muizz Pradipto, Coen De Graaf, Ria Broer. Magnetic interactions in LiCu2O2: Single-chain versus double-chain models. Physical Review B : Condensed matter and materials physics, American Physical Society, 2012, 86, pp.24411. 〈10.1103/PhysRevB.86.024411〉. 〈in2p3-01631019〉
  • Luke Batchelor, Marco Sangalli, Régis Guillot, Nathalie Guihéry, Rémi Maurice, et al.. Pentanuclear cyanide-bridged complexes based on highly anisotropic Co(II) seven-coordinate building blocks: synthesis, structure, and magnetic behavior.. Inorganic Chemistry, American Chemical Society, 2011, 50 (23), pp.12045-52. 〈10.1021/ic201534e〉. 〈hal-00864146〉
  • Rémi Maurice, Laure Vendier, Jean-Pierre Costes. 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. Inorganic Chemistry, American Chemical Society, 2011, 50 (21), pp.11075-11081. 〈10.1021/ic201623e〉. 〈hal-00869437〉
  • Rémi Maurice, Kanthen Sivalingam, Dmitry Ganyushin, Nathalie Guihéry, Coen De Graaf, et al.. Theoretical determination of the zero-field splitting in copper acetate monohydrate.. Inorganic Chemistry, American Chemical Society, 2011, 50 (13), pp.6229-36. 〈10.1021/ic200506q〉. 〈hal-00864012〉
  • Rémi Maurice, Coen De Graaf, Nathalie Guihéry. Magnetostructural relations from a combined ab initio and ligand field analysis for the nonintuitive zero-field splitting in Mn(III) complexes.. Journal of Chemical Physics, American Institute of Physics, 2010, 133 (8), pp.084307/1-084307/12. 〈10.1063/1.3480014〉. 〈hal-00863114〉
  • Rémi Maurice, Nathalie Guihéry, Roland Bastardis, Cohen De Graaf. Rigorous Extraction of the Anisotropic Multispin Hamiltonian in Bimetallic Complexes from the Exact Electronic Hamiltonian. Journal of Chemical Theory and Computation, American Chemical Society, 2010, 6 (1), pp.55-65. 〈10.1021/ct900473u〉. 〈hal-00863055〉
  • Rémi Maurice, A. Pradipto, Nathalie Guihéry, R. Broer, C. De Graaf. Antisymmetric Magnetic Interactions in Oxo-Bridged Copper(II) Bimetallic Systems. Journal of Chemical Theory and Computation, American Chemical Society, 2010, 6 (10), pp.3092-3101. 〈10.1021/ct100329n〉. 〈hal-00864006〉
  • Rémi Maurice, Cohen De Graaf, Nathalie Guihéry. Magnetic anisotropy in binuclear complexes in the weak-exchange limit: From the multispin to the giant-spin Hamiltonian. Physical Review B : Condensed matter and materials physics, American Physical Society, 2010, 81 (21), pp.214427/1-214427/9. 〈10.1103/PhysRevB.81.214427〉. 〈hal-00863106〉
  • Rémi Maurice, Roland Bastardis, Cohen De Graaf, Nicolas Suaud, Talal Mallah, et al.. Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians. Journal of Chemical Theory and Computation, American Chemical Society, 2009, 5 (11), pp.2977-2984. 〈10.1021/ct900326e〉. 〈hal-00862784〉

Chapitre d'ouvrage1 document

  • R. Maurice, R. Broer, Nathalie Guihéry, C. De Graaf. Zero-field splitting in transition metal complexes: Ab initio calculations, effective Hamiltonians, model Hamiltonians, and crystal-field models. Hanbook of Relativistic Quantum Chemistry, 2016, 978-3-642-41611-8. 〈10.1007/978-3-642-41611-8_37-1〉. 〈in2p3-01323359〉

Thèse1 document

  • Rémi Maurice. Zero-Field Anisotropic Spin Hamiltonians in First-Row Transition Metal Complexes: Theory, Models and Applications. Chemical Sciences. Université Paul Sabatier - Toulouse III, 2011. English. 〈tel-00608878〉