Rémi Maurice

Documents

Identifiants chercheurs

remi-maurice
0000-0003-2889-6518
Google Scholar : https://scholar.google.fr/citations?user=DLqpB6IAAAAJ&hl=en
IdRef : 161868061

Présentation

Publications

	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⟩ Article dans une revue hal-04480522v1
	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⟩ Article dans une revue hal-04329412v1
	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⟩ Article dans une revue hal-03951670v1
	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⟩ Article dans une revue 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⟩ Article dans une revue hal-04221261v1
	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⟩ Article dans une revue hal-03776943v1
	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⟩ Article dans une revue hal-03776952v1
	Geometries, interaction energies and bonding in [Po(H₂O)_n]⁴⁺ and [PoCl_n]^4-n complexes Nadiya Zhutova , Florent Réal , Valérie Vallet , Rémi Maurice Physical Chemistry Chemical Physics, 2022, 24, pp.26180-26189. ⟨10.1039/d2cp04001h⟩ Article dans une revue hal-03768316v1
	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⟩ Article dans une revue hal-03323270v1
	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⟩ Article dans une revue hal-03191170v1
	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⟩ Article dans une revue hal-03428828v1
	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⟩ Article dans une revue hal-03217634v1
	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 Article dans une revue hal-03172988v1
	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⟩ Article dans une revue hal-03312159v1
	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⟩ Article dans une revue hal-03095955v1
	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⟩ Article dans une revue hal-02927706v1
	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⟩ Article dans une revue hal-03370975v1
	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⟩ Article dans une revue hal-02327747v1
	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⟩ Article dans une revue hal-02063674v1
	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⟩ Article dans une revue hal-02150692v1
	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⟩ Article dans une revue in2p3-01769551v1
	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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue in2p3-01274072v1
	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⟩ Article dans une revue inserm-01414904v1
	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⟩ Article dans une revue 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⟩ Article dans une revue in2p3-01312975v1
	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⟩ Article dans une revue in2p3-01447927v1
	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⟩ Article dans une revue in2p3-01323355v1
	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⟩ Article dans une revue in2p3-01351335v1
	Heptavalent Neptunium in a Gas-Phase Complex: (Np^VIIO₃⁺)(NO₃^–)₂ Phuong D. Dau , Rémi Maurice , Eric Renault , John K. Gibson Inorganic Chemistry, 2016, 55, pp.9830-9837. ⟨10.1021/acs.inorgchem.6b01617⟩ Article dans une revue in2p3-01375624v1
	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⟩ Article dans une revue in2p3-01121844v1
	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⟩ Article dans une revue in2p3-01254056v1
	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⟩ Article dans une revue in2p3-01201552v1
	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⟩ Article dans une revue 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⟩ Article dans une revue in2p3-01250172v1
	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⟩ Article dans une revue in2p3-00981792v1
	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⟩ Article dans une revue in2p3-00983068v1
	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⟩ Article dans une revue in2p3-01080854v1
	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⟩ Article dans une revue in2p3-00966875v1
	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 Article dans une revue in2p3-01631070v1
	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⟩ Article dans une revue hal-00906982v1
	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⟩ Article dans une revue in2p3-01631034v1
	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⟩ Article dans une revue 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⟩ Article dans une revue hal-00795681v1
	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⟩ Article dans une revue hal-00779369v1
	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⟩ Article dans une revue in2p3-01631045v1
	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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue hal-00864006v1
	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⟩ Article dans une revue hal-00863055v1
	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⟩ Article dans une revue hal-00863114v1
	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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Chapitre d'ouvrage 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⟩ Chapitre d'ouvrage hal-04335887v1
	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⟩ Chapitre d'ouvrage in2p3-01323359v1

	Zero-Field Anisotropic Spin Hamiltonians in First-Row Transition Metal Complexes: Theory, Models and Applications Rémi Maurice Chemical Sciences. Université Paul Sabatier - Toulouse III, 2011. English. ⟨NNT : ⟩ Thèse tel-00608878v1

	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 HDR tel-02308305v1

Rémi Maurice

Présentation

Publications

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

Stability of the protactinium(V) mono-oxo cation probed by first-principle calculations

Coordination and thermodynamic properties of aqueous protactinium(V) by first-principle calculations

Electronic Structure and Magneto-Structural Correlations Study of Cu2UL Trinuclear Schiff Base Complexes: A 3d-5f-3d Case

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

Antisymmetric Exchange in a Real Copper Triangular Complex

Pourbaix diagram of astatine revisited: experimental investigations

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

Characterization of Uranyl Coordinated by Equatorial Oxygen: Oxo in UO$_3$ versus Oxyl in UO$_3^+$

How to create giant Dzyaloshinskii–Moriya interactions? Analytical derivation and ab initio calculations on model dicopper(II) complexes

Extraction of giant Dzyaloshinskii–Moriya interaction from ab initio calculations: First-order spin–orbit coupling model and methodological study

Magnetic Anisotropy in a Cubane-like Ni$_4$ Complex: An Ab Initio Perspective

La radiochimie théorique comme composante essentielle de la radiochimie moléculaire

An expanded halogen bonding scale using astatine

Towards a Stronger Halogen Bond Involving Astatine: Unexpected Adduct with Bu3PO Stabilized by Hydrogen Bonding

Quantum chemical topology at the spin–orbit configuration interaction level: Application to astatine compounds

Controlling Cation-Cation Interactions in Uranyl Coordination Dimers by Varying the Length of the Dicarboxylate Linker

Relevance of effective bond orders in heterodiatomic molecules and role of the spin-orbit coupling in the AtX (X=At–F) series

Influence of ancillary ligands and solvents on the nuclearity of Ni–Ln complexes

UV–Vis Absorption Spectroscopy of Polonium(IV) Chloride Complexes: An Electronic Structure Theory Study

Experimental and computational evidence of halogen bonds involving astatine

Targeted radionuclide therapy with astatine-211: Oxidative dehalogenation of astatobenzoate conjugates

The bonding picture in hypervalent XF3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology

Advances on the determination of the astatine Pourbaix diagram: Predomination of AtO(OH)2− over At− in basic conditions

211 At-labeled agents for alpha-immunotherapy: On the in vivo stability of astatine-agent bonds

The Heaviest Possible Ternary Trihalogen Species, IAtBr−, Evidenced in Aqueous Solution: An Experimental Performance Driven by Computations

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

Unraveling the hydration-induced ground-state change of AtO+ by relativistic and multiconfigurational wave-function-based methods

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

Tools for predicting the nature and magnitude of magnetic anisotropy in transition metal complexes: Application to Co(II) complexes

Heptavalent Neptunium in a Gas-Phase Complex: (NpVIIO3+)(NO3–)2

Synthesis and Structures of Plutonyl Nitrate Complexes: Is Plutonium Heptavalent in PuO3(NO3)2− ?

Synergy and destructive interferences between local magnetic anisotropies in binuclear complexes

Electronic structures and geometries of the XF3 (X = Cl, Br, I, At) fluorides

Effective bond orders from two-step spin-orbit coupling approaches: The I2, At2 , IO+, and AtO+ case studies

Identifying the Interactions That Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc)

CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

Interplay between Local Anisotropies in Binuclear Complexes

Computational determination of the dominant triplet population mechanism in photoexcited benzophenone

Unusual structure, bonding and properties in a californium borate

Role of the Metal in the Bonding and Properties of Bimetallic Complexes Involving Manganese, Iron, and Cobalt

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

Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe2(dobdc)

Magnetic State of Pyrochlore Cd2Os2O7 Emerging from Strong Competition of Ligand Distortions and Longer-Range Crystalline Anisotropy

Giant Ising-type Magnetic Anisotropy in Trigonal Bipyramidal Ni(II) Complexes : Experiment and Theory.

Origin of the Magnetic Anisotropy in Ni(II) and Co(II) Heptacoordinate Complexes.

Thorium and Uranium Carbide Cluster Cations in the Gas Phase: Similarities and Differences between Thorium and Uranium

Magnetic interactions in LiCu2O2: Single-chain versus double-chain models

First-principles study of magnetic interactions in cupric oxide

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

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

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

Pentanuclear cyanide-bridged complexes based on highly anisotropic Co(II) seven-coordinate building blocks: synthesis, structure, and magnetic behavior.

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

Rigorous Extraction of the Anisotropic Multispin Hamiltonian in Bimetallic Complexes from the Exact Electronic Hamiltonian

Magnetostructural relations from a combined ab initio and ligand field analysis for the nonintuitive zero-field splitting in Mn(III) complexes.

Magnetic anisotropy in binuclear complexes in the weak-exchange limit: From the multispin to the giant-spin Hamiltonian

Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians

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

Magnetism in Binuclear Compounds: Theoretical Insights

Zero-field splitting in transition metal complexes: Ab initio calculations, effective Hamiltonians, model Hamiltonians, and crystal-field models

Zero-Field Anisotropic Spin Hamiltonians in First-Row Transition Metal Complexes: Theory, Models and Applications

On the role of relativistic effects on the structural, physical and chemical properties of molecules and materials

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

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

The bonding picture in hypervalent XF₃ (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology

Advances on the determination of the astatine Pourbaix diagram: Predomination of AtO(OH)₂⁻ over At⁻ in basic conditions

The Heaviest Possible Ternary Trihalogen Species, IAtBr⁻, Evidenced in Aqueous Solution: An Experimental Performance Driven by Computations

Unraveling the hydration-induced ground-state change of AtO⁺ by relativistic and multiconfigurational wave-function-based methods

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

Heptavalent Neptunium in a Gas-Phase Complex: (Np^VIIO₃⁺)(NO₃^–)₂

Synthesis and Structures of Plutonyl Nitrate Complexes: Is Plutonium Heptavalent in PuO₃(NO₃)₂⁻ ?

Electronic structures and geometries of the XF₃ (X = Cl, Br, I, At) fluorides

Effective bond orders from two-step spin-orbit coupling approaches: The I₂, At₂ , IO⁺, and AtO⁺ case studies

Identifying the Interactions That Allow Separation of O₂ from N₂ on the Open Iron Sites of Fe₂(dobdc)

CO₂ Adsorption in Fe₂(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe₂(dobdc)

Magnetic State of Pyrochlore Cd₂Os₂O₇ Emerging from Strong Competition of Ligand Distortions and Longer-Range Crystalline Anisotropy

Magnetic interactions in LiCu²O²: Single-chain versus double-chain models