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Researcher identifiers

Number of documents

44

Rémi Maurice

 

CNRS researcher

 Theory team

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

 

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)

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 2c-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.

 

Journal articles41 documents

  • Lu Liu, Ning Guo, Julie Champion, Jérôme Graton, Gilles Montavon, et al.. Towards a Stronger Halogen Bond Involving Astatine: Unexpected Adduct with Bu 3 PO Stabilized by Hydrogen Bonding. Chemistry - A European Journal, Wiley-VCH Verlag, 2020, 26 (17), pp.3713-3717. ⟨10.1002/chem.201905389⟩. ⟨hal-03095955⟩
  • Jean-Pierre Costes, Sonia Mallet-Ladeira, Laure Vendier, Rémi Maurice, Wolfgang Wernsdorfer. Influence of ancillary ligands and solvents on the nuclearity of Ni–Ln complexes. Dalton Transactions, Royal Society of Chemistry, 2019, 48 (10), pp.3404-3414. ⟨10.1039/c9dt00370c⟩. ⟨hal-02063674⟩
  • Ange Stoïanov, Julie Champion, Rémi Maurice. UV–Vis Absorption Spectroscopy of Polonium(IV) Chloride Complexes: An Electronic Structure Theory Study. Inorganic Chemistry, American Chemical Society, 2019, 58 (10), pp.7036-7043. ⟨10.1021/acs.inorgchem.9b00668⟩. ⟨hal-02150692⟩
  • Ning Guo, Rémi Maurice, David Tézé, Jérôme Graton, Julie Champion, et al.. Experimental and computational evidence of halogen bonds involving astatine. Nature Chemistry, Nature Publishing Group, 2018, 10 (4), pp.428 - 434. ⟨10.1038/s41557-018-0011-1⟩. ⟨in2p3-01769551⟩
  • 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, 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • Pragya Verma, Rémi 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⟩
  • 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⟩
  • 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⟩
  • 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, 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⟩
  • Rémi Maurice, Florent Réal, Andre 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⟩
  • 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⟩
  • 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⟩
  • 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. ⟨10.1039/C4CP03277B⟩. ⟨in2p3-01080854⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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, 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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, 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, 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, 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, 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, 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⟩

Book sections1 document

  • Rémi 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⟩

Theses1 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⟩

Habilitation à diriger des recherches1 document

  • Rémi Maurice. On the role of relativistic effects on the structural, physical and chemical properties of molecules and materials. Theoretical and/or physical chemistry. Université de Nantes (UNAM), 2018. ⟨tel-02308305⟩