JPCA2021-5

Characterization of uranyl coordinated by equatorial oxygen: Oxo in UO3 versus oxyl in UO3+

Eric Renault, Jiwen Jian, Rémi Maurice, Michael J. van Stipdonk, Irena J. Tatosian, Amanda R. Bubas, Jonathan Martens, Giel Berden, Jos Oomens, John K. Gibson

2021 - The Journal of Physical Chemistry A

DFT, Molecular Structures, Reaction Energies, IRMPD Spectra

Theoretical radiochemistry
Gas-phase chemistry
Spectroscopy
U

DOI : 10.1021/acs.jpca.1c03818

Highlighted publication
Inorg Chem 60 2021

CASSCF, NEVPT2, SOCI, Transition Metal Complexes, Zero-Field Splitting

Physical properties
Magnetism
Ni

DOI : 10.1021/acs.inorgchem.1c00047

The Journal of Chemical Physics

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

Mohammed-Amine Bouammalli, Nicolas Suaud, Cyril Martins, Rémi Maurice, Nathalie Guihéry

2021 - The Journal of Chemical Physics

CASSCF, SOCI, Transition Metal Complexes, Antisymmetric Exchange

Physical properties
Magnetism
Cu

DOI : 10.1063/5.0045569

ActualiteChimique

La radiochimie théorique : De l’interprétation à la prédiction des expériences

Rémi Maurice, Eléonor Acher, Nicolas Galland, Dominique Guillaumont, Florent Réal, Éric Renault, Jérôme Roques, André Severo Pereira Gomes, Bruno Siberchicot, Valérie Vallet

2021 - L'Actualité Chimique

Radiochemistry, theory, methods, electronic structure, molecular dynamics

Theoretical radiochemistry
Gas-phase chemistry
Spectroscopy
Chemistry in solution
U
At
Po
Np
Pu
Cf
Pa
Eur. J. Inorg. Chem. 47 (2020)

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

2020 - European Journal of Inorganic Chemistry

DFT, Mixed-Valence Complexes, Molecular Structures, Reaction Energies

Theoretical radiochemistry
Gas-phase chemistry
U

DOI : 10.1002/ejic.202000840

Highlighted publication
JCC 2020 volume 41 issues 23-24

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, Nicolas Galland, Rémi Maurice

2020 - Journal of Computational Chemistry

X2C-CCSD(T), CASSCF, NEVPT2, SOCI, QTAIM, ELF, Halogens, Molecular Structures

Theoretical radiochemistry
Chemical bonding
At

DOI : 10.1002/jcc.26373

Chemistry 2020 volume 26 issue 17

Towards a stronger halogen bond involving astatine: Unexpected adduct with Bu3PO stabilized by hydrogen bonding

Lu Liu, Ning Guo, Julie Champion, Jérôme Graton, Gilles Montavon, Nicolas Galland, Rémi Maurice

2020 - Chemistry—A European Journal

DFT, Halogens, Molecular Structures, Complexation Constants

Theoretical radiochemistry
Chemistry in solution
At

DOI : 10.1002/chem.201905389

Physical Review

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

2019 - Physical Review A

X2C-CCSD(T), CASSCF, NEVPT2, SOCI, EBOs, Halogens, Molecular Structures

Theoretical radiochemistry
Chemical bonding
At

DOI : 10.1103/PhysRevA.100.032518

Highlighted publication
Inorg Chem 2019 volume 58 issue 10

UV–vis absorption spectroscopy of polonium(IV) chloride complexes: An electronic structure theory study

Ange Stoïanov, Julie Champion, Rémi Maurice

2019 - Inorganic Chemistry

DFT, PCM, CASSCF, NEVPT2, SOCI, Absorption Spectra, Molecular Structures

Theoretical radiochemistry
Spectroscopy
Chemistry in solution
Po

DOI : 10.1021/acs.inorgchem.9b00668

Dalton Trans 2019 issue 10

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

2019 - Dalton Transactions

CASSCF, NEVPT2, SOCI, Transition Metal Complexes, Zero-Field Splitting

Physical properties
Magnetism
Ni

DOI : 10.1039/C9DT00370C

Nature Chemistry 2018 volume 10 issue 4

Experimental and computational evidence of halogen bonds involving astatine

Ning Guo, Rémi Maurice, David Teze, Jérôme Graton, Julie Champion, Gilles Montavon, Nicolas Galland

2018 - Nature Chemistry

DFT, Halogens, Molecular Structures, Complexation Constants

Theoretical radiochemistry
Chemistry in solution
At

DOI : 10.1038/s41557-018-0011-1

Journal of Computational Chemistry 2017 volume 38 issues 31-32

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, Julien Pilmé

2017 - Journal of Computational Chemistry

DFT, QTAIM, ELF, Complexes, Halogens

Theoretical radiochemistry
Chemical bonding
At
Br
Cl
I

DOI : 10.1002/jcc.24905

Scientific Reports

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

David Teze, Dumitru-Claudiu Sergentu, Valentina Kalichuk, Jacques Barbet, David Deniaud, Nicolas Galland, Rémi Maurice, Gilles Montavon

2017 - Scientific Reports

DFT, Halogens, Molecular Structures, Reaction Energies

Theoretical radiochemistry
Chemistry in solution
At
I

DOI : 10.1038/s41598-017-02614-2

Highlighted publication
Handbook of Relativistic Quantum Chemistry

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

Rémi Maurice, Ria Broer, Nathalie Guihéry, Coen de Graaf

2017 - Handbook of Relativistic Quantum Chemistry

CASSCF, CASPT2, NEVPT2, DDCI, SOCI, Complexes, Magnetic Couplings, Zero-Field Splitting

Physical properties
Magnetism
Cu
Co
Mn
Ni

DOI : 10.1007/978-3-642-40766-6_37

Highlighted publication
Angewandte Chemie 2016 volume 128 issue 49

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 Montavon, Nicolas Galland, Rémi Maurice

2016 - Angewandte Chemie

DFT, PCM, CASSCF, Anions, Halogens, Molecular Structures, Complexation Constants

Theoretical radiochemistry
Chemistry in solution
At

DOI : 10.1002/anie.201608746

Physical Chemistry Chemical Physics 2016 volume 18 issue 48

Unravelling the hydration-induced ground-state change of AtO+ with relativistic and multiconfgurational wave-function-based methods

Dumitru-Claudiu Sergentu, Florent Réal, Gilles Montavon, Nicolas Galland, Rémi Maurice

2016 - Physical Chemistry Chemical Physics

CASSCF, NEVPT2, SOCI, Microhydration, Cations, Halogens, Molecular Structures

Theoretical radiochemistry
Chemistry in solution
At

DOI : 10.1039/C6CP05028J

Highlighted publication
Inorganic Chemistry 2016 volume 55 issue 19

Heptavalent neptunium in a gas-phase complex: (NpVIIO3+)(NO3)2

Phuong D. Dau, Rémi Maurice, Eric Renault, John K. Gibson

2016 - Inorganic Chemistry

DFT, Actinide Complexes, Molecular Structures, Reaction Energies

Theoretical radiochemistry
Gas-phase chemistry
U
Np
Pu

DOI : 10.1021/acs.inorgchem.6b01617

Magnetochemistry

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

2016 - Magnetochemistry

CASSCF, SOCI, Transition Metal Complexes, Zero-Field Splitting

Physical properties
Magnetism
Co

DOI : 10.3390/magnetochemistry2030031

The Journal of Physical Chemistry C 2016 volume 120 issue 18

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

Pragya Verma, Rémi Maurice, Donald G. Truhlar

2016 - The Journal of Physical Chemistry C

DFT, CASSCF, NEVPT2, SOCI, Coordination Networks, Magnetic Couplings, Zero-Field Splitting

Physical properties
Magnetism
Fe

DOI : 10.1021/acs.jpcc.6b03240

Journal of Computational Chemistry 2016 volume 37 issues 15-16

Scrutinizing “invisible” astatine: A challenge for modern density functionals

Dumitru-Claudiu Sergentu, Grégoire David, Gilles Montavon, Rémi Maurice, Nicolas Galland

2016 - Journal of Computational Chemistry

DFT, PCM, Halogens, Molecular Structures, Complexation Constants

Theoretical radiochemistry
Gas-phase chemistry
Chemistry in solution
At

DOI : 10.1002/jcc.24326

European Journal of Medicinal Chemistry

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

Tahra Ayed, Julien Pilmé, David Teze, Fadel Bassal, Jacques Barbet, Michel Chérel, Julie Champion, Rémi Maurice, Gilles Montavon, Nicolas Galland

2016 - European Journal of Medicinal Chemistry

DFT, QTAIM, ELF, Halogens, Molecular Structures, Reaction Energies

Theoretical radiochemistry
Chemical bonding
At
I

DOI : 10.1016/j.ejmech.2016.03.082

Chemistry 2016 volume 22 issue 9

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

Dumitru-Claudiu Sergentu, David Teze, Andréa Sabatié-Gogova, Cyrille Alliot, Ning Guo, Fadel Bassal, Isidro Da Silva, David Deniaud, Rémi Maurice, Julie Champion, Nicolas Galland, Gilles Montavon

2016 - Chemistry—A European Journal

DFT, PCM, Microhydration, Halogens, Molecular Structures, Complexation Constants

Theoretical radiochemistry
Chemistry in solution
At

DOI : 10.1002/chem.201504403

AIP Conference proceedings

Synergy and destructive interferences between local magnetic anisotropies in binuclear complexes

Nathalie Guihéry, Renaud Ruamps, Rémi Maurice, Coen de Graaf

2015 - AIP Conference Proceedings

Transition Metal Complexes, Magnetic Couplings, Zero-Field Splitting

Physical properties
Magnetism
Ni

DOI : 10.1063/1.4938823

The Journal of Physical Chemistry C 2015 volume 119 issue 51

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

2015 - The Journal of Physical Chemistry C

DFT, Coordination Networks, Magnetic Couplings, Gas Adsorption

Physical properties
Magnetism
Fe

DOI : 10.1021/acs.jpcc.5b10382

The Journal of Chemical Physics

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

Dumitru-Claudiu Sergentu, Mohamed Amaouch, Julien Pilmé, Nicolas Galland, Rémi Maurice

2015 - The Journal of Chemical Physics

CASSCF, NEVPT2, SOCI, Halogens, Molecular Structures

Theoretical radiochemistry
Gas-phase chemistry
At
I

DOI : 10.1063/1.4930609

The Journal of Chemical Physics

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

Rémi Maurice, Florent Réal, André S. P. Gomes, Valérie Vallet, Gilles Montavon, Nicolas Galland

2015 - The Journal of Chemical Physics

CASSCF, NEVPT2, SOCI, EBOs, halogens, molecular structures

Theoretical radiochemistry
Chemical bonding
At
I

DOI : 10.1063/1.4913738

Inorganic Chemistry 2015 volume 54 issue 5

Synthesis and structures of plutonyl nitrate complexes: Is plutonium heptavalent in PuO3(NO3)3 ?

Rémi Maurice, Eric Renault, Yu Gong, Philip X. Rutkowski, John K. Gibson

2015 - Inorganic Chemistry

DFT, Actinide Complexes, Molecular Structures, Reaction Energies

Theoretical radiochemistry
Gas-phase chemistry
Pu

DOI : 10.1021/ic502969w

Physical Chemistry Chemical Physics 2014 volume 16 issue 46

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

2014 - Physical Chemistry Chemical Physics

DFT, CASSCF, CASPT2, SOCI, Organic Molecules, Excitation Energies, Intersystem Crossing

C
O

DOI : 10.1039/C4CP03277B

The Journal of Physical Chemistry C 2014 volume 118 issue 23

CO2 adsorption in Fe2(dobdc): A classical force field parameterized from quantum mechanical calculations

Joshua Borycz, Li-Chiang Li, Eric D. Bloch, Jihan Kim, Allison L. Dzubak, David Semrouni, Kyuho Li, Berend Smit, Laura Gagliardi

2014 - The Journal of Physical Chemistry C

MP2, Multi-Scale Modeling, Monte-Carlo Simulations, Coordination Networks, Gas Adsorption

Fe

DOI : 10.1021/jp500313j

Inorganic Chemistry 2014 volume 53 issue 9

Interplay between local anisotropies in binuclear complexes

Renaud Ruamps, Rémi Maurice, Coen de Graaf, Nathalie Guihéry

2014 - Inorganic Chemistry

CASSCF, SOCI, Transition Metal Complexes, Magnetic Couplings, Zero-Field Splitting

Physical properties
Magnetism
Ni

DOI : 10.1021/ic500180k

Nature Chemistry 2014 volume 6 issue 5

Unusual structure, bonding, and properties in a californium borate

Matthew J. Polinski, Edward B. Garner III, Rémi Maurice, Nora Planas, Jared T. Stritzinger, T. Gannon Parker, Justin N. Cross, Thomas D. Green, Evgeny V. Alekseev, Shelley M. Van Cleve, Wulf Depmeier, Laura Gagliardi, Michael Shatruk, Kenneth L. Knappenberger, Guokui Liu, S. Skanthakumar, Lynda Soderholm, David A. Dixon, Thomas E. Albrecht-Schmitt

2014 - Nature Chemistry

DFT, CASSCF, ELF, Actinide Networks, Structure, Electron Donation/Retrodonation

Theoretical radiochemistry
Chemical bonding
Cf

DOI : 10.1038/nchem.1896

JACS 2014 volume 136 issue 5

Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron and cobalt

Stephen J. Tereniak, Rebecca K. Carlson, Laura J. Clouston, Victor G. Young, Jr., Eckhard Bill, Rémi Maurice, Yu-Sheng Chen, Hyun Jung Kim, Laura Gagliardi, Connie C. Lu

2014 - Journal of the American Chemical Society

DFT, CASSCF, CASPT2, EBOs, Metal-Metal Complexes, Magnetic Couplings

Physical properties
Magnetism
Co
Mn
Fe

DOI : 10.1021/ja409016w

PCCP 2013 volume 15 issue 43

CASSCF, CASPT2, NEVPT2, DDCI, SOCI, Complexes, Magnetic Couplings, Zero-Field Splitting

Physical properties
Magnetism
Ni
Cu
Co
Mn
Fe

DOI : 10.1039/C3CP52521J

Inorganic Chemistry 2013 volume 52 issue 19

Thorium and uranium carbide cluster cations in the gas phase: Similarities and differences between Th and U

Cláudia C. L. Pereira, Rémi Maurice, Ana F. Lucena, Shuxian Hu, António P. Gonçalves, Joaquim Marçalo, John K. Gibson, Lester Andrews, Laura Gagliardi

2013 - Inorganic Chemistry

DFT, Actinide Complexes, Molecular Structures, Reaction Energies

Theoretical radiochemistry
Gas-phase chemistry
U
Th

DOI : 10.1021/ic401058b

Highlighted publication
Inorganic Chemistry 2013 volume 52 issue 16

Single-ion magnetic anisotropy and isotropic magnetic couplings in Fe2(dobdc)

Rémi Maurice, Pragya Verma, Joseph M. Zadrozny, Sijie Luo, Joshua Borycz, Jeffrey R. Long, Donald G. Truhlar, Laura Gagliardi

2013 - Inorganic Chemistry

DFT, CASSCF, NEVPT2, SOCI, Coordination Networks, Magnetic Couplings, Zero-Field Splitting

Physical properties
Magnetism
Fe

DOI : 10.1021/ic400953e

Physical Review Letters

Magnetic state of pyrochlore Cd2Os2O7 emerging from strong competition of ligand distortion and longer-range crystalline anisotropy

Nikolay A. Bogdanov, Rémi Maurice, Ioannis Rousochatzakis, Jeroen van den Brink, Liviu Hozoi

2013 - Physical Review Letters

MRCI, SOCI, Ionic solids, Magnetic Couplings, Antisymmetric Exchange, Zero-Field Splitting

Physical properties
Magnetism
Os

DOI : 10.1103/PhysRevLett.110.127206

JACS 2013 volume 135 issue 8

Giant Ising-type magnetic anisotropy in trigonal bipyramidal Ni(II) complexes: Experiment and theory

Renaud Ruamps, Rémi Maurice, Luke Batchelor, Martial Boggio-Pasqua, Régis Guillot, Anne-Laure Barra, Junjie Liu, El-Eulmi Bendeif, Sébastien Pillet, Stephen Hill, Talal Mallah, Nathalie Guihéry

2013 - Journal of the American Chemical Society

DFT, CASSCF, CASPT2, SOCI, Transition Metal Complexes, Zero-Field Splitting

Physical properties
Magnetism
Ni

DOI : 10.1021/ja308146e

Chemistry 2013 volume 19 issue 3

Origin of the magnetic anisotropy in Ni(II) and Co(II) heptacoordinate complexes

Renaud Ruamps, Luke J. Batchelor, Rémi Maurice, Nayanmoni Gogoi, Pablo Jiménez‐Lozano, Nathalie Guihéry, Coen de Graaf, Anne‐Laure Barra, Jean‐Pascal Sutter, Talal Mallah

2013 - Chemistry—A European Journal

CASSCF, NEVPT2, SOCI, Transition Metal Complexes, Zero-Field Splitting

Physical properties
Magnetism
Co
Ni

DOI : 10.1002/chem.201202492

Highlighted publication
Physical Review B

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

Rémi Maurice, Abdul-Muizz Pradipto, Coen de Graaf, Ria Broer

2012 - Physical Review B

HF, DFT, CASSCF, DDCI, Ionic Solids, Magnetic Couplings, Antisymmetric Exchange

Physical properties
Magnetism
Cu

DOI : 10.1103/PhysRevB.86.024411

Chemistry 2012 volume 18 issue 13

Pentacoordinate NiII complexes: Preparation, magnetic measurements and ab initio calculations of the magnetic anisotropy terms

Jean-Pierre Costes, Rémi Maurice, Laure Vendier

2012 - Chemistry—A European Journal

CASSCF, NEVPT2, SOCI, Transition Metal Complexes, Zero-Field Splitting

Physical properties
Magnetism
Ni

DOI : 10.1002/chem.201103641

Physical Review B

First-principles study of magnetic interactions in cupric oxide

Abdul-Muizz Pradipto, Rémi Maurice, Nathalie Guihéry, Coen de Graaf, Ria Broer

2012 - Physical Review B

CASSCF, CASPT2, DDCI, SOCI, Ionic Solids, Magnetic Couplings, Antisymmetric Exchange

Physical properties
Magnetism
Cu

DOI : 10.1103/PhysRevB.85.014409

Inorganic Chemistry 2011 volume 50 issue 23

Pentanuclear cyanide-bridged complexes based on highly anisotropic CoII seven-coordinate building blocks: Synthesis, structure and magnetic behavior

Luke J. Batchelor, Marco Sangalli, Régis Guillot, Nathalie Guihéry, Rémi Maurice, Floriana Tuna, Talal Mallah

2011 - Inorganic Chemistry

Transition Metal Complexes, Zero-Field Splitting

Physical properties
Magnetism
Co

DOI : 10.1021/ic201534e

Inorganic Chemistry 2011 volume 50 issue 21

CASSCF, NEVPT2, SOCI, Transition Metal Complexes, Zero-Field Splitting

Physical properties
Magnetism
Ni

DOI : 10.1021/ic201623e

Highlighted publication
Inorganic Chemistry 2011 volume 50 issue 13

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

Rémi Maurice, Kanthen Sivalingam, Dmitry Ganyushin, Nathalie Guihéry, Coen de Graaf, Frank Neese

2011 - Inorganic Chemistry

CASSCF, NEVPT2, DDCI, SOCI, Transition Metal Complexes, Magnetic Couplings

Physical properties
Magnetism
Cu

DOI : 10.1021/ic200506q

Highlighted publication
JCTC 2010 volume 6 issue 10

Antisymmetric magnetic interactions in oxo-bridged copper(II) bimetallic systems

Rémi Maurice, Abdul-Muizz Pradipto, Nathalie Guihéry, Ria Broer, Coen de Graaf

2010 - Journal of Chemical Theory and Computation

CASSCF, CASPT2, SOCI, Transition Metal Complexes, Antisymmetric Exchange

Physical properties
Magnetism
Cu

DOI : 10.1021/ct100329n

The Journal of Chemical Physics

CASSCF, SOCI, Transition Metal Complexes, Zero-Field Splitting

Physical properties
Magnetism
Mn

DOI : 10.1063/1.3480014

Physical Review B

CASSCF, CASPT2, NEVPT2, DDCI, SOCI, Transition Metal Complexes, Zero-Field Splitting

Physical properties
Magnetism
Ni

DOI : 10.1103/PhysRevB.81.214427

JCTC 2010 volume 6 issue 1

Rigorous extraction of the anisotropic multispin Hamiltonian in bimetallic complexes from the exact electronic Hamiltonian

Rémi Maurice, Nathalie Guihéry, Roland Bastardis, Coen de Graaf

2010 - Journal of Chemical Theory and Computation

CASSCF, CASPT2, DDCI, SOCI, Transition Metal Complexes, Magnetic Couplings

Physical properties
Magnetism
Ni

DOI : 10.1021/ct900473u

Highlighted publication
JCTC 2009 volume 5 issue 11

Universal theoretical approach to extract anisotropic spin Hamiltonians

Rémi Maurice, Roland Bastardis, Coen de Graaf, Nicolas Suaud, Talal Mallah, Nathalie Guihéry

2009 - Journal of Chemical Theory and Computation

CASSCF, CASPT2, SOCI, Transition Metal Complexes, Zero-Field Splitting

Physical properties
Magnetism
Co
Ni

DOI : 10.1021/ct900326e