Relativistic effects in chemistry: More common than you thought, Annu. Rev. Phys. Chem, vol.63, pp.45-64, 2012. ,
Relativity and the lead-acid battery, Phys. Rev. Lett, vol.106, p.18301, 2011. ,
Introduction to relativistic quantum chemistry, 2007. ,
Relativistic effects on the linear optical properties of Au, Pt, Pb and W, New J. Phys, vol.12, p.103048, 2010. ,
Understanding the kinetics of spin-forbidden chemical reactions, Phys. Chem. Chem. Phys, vol.9, pp.331-343, 2007. ,
Zero-field splitting in metal complexes, Coord. Chem. Rev, vol.248, pp.757-815, 2004. ,
Theoretical determination of spin hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes ,
URL : https://hal.archives-ouvertes.fr/hal-00906982
, Phys. Chem. Chem. Phys, vol.15, pp.18784-18804, 2013.
Zero-field splitting in transition metal complexes: Ab initio calculations, effective Hamiltonians, model Hamiltonians, and crystal-Field Models, Handbook of Relativistic Quantum Chemistry, pp.765-796, 2017. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01323359
Targeted radionuclide therapy with astatine-211: Oxidative dehalogenation of astatobenzoate conjugates, Sci. Rep, vol.7, p.2579, 2017. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01529705
Effective bond orders from two-step spin-orbit coupling approaches: The I 2 , At 2 , IO + , and AtO + case studies, J. Chem. Phys, vol.142, p.94305, 2015. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01123856
Regular two-component Pauli-like effective Hamiltonians in Dirac theory, Phys. Scripta, vol.34, pp.394-404, 1986. ,
Diagonalisation of the Dirac Hamiltonian as a basis for a relativistic many-body procedure, J. Phys. B, vol.19, pp.2799-2815, 1986. ,
Relativistic regular two-component Hamiltonians, J. Chem. Phys, vol.99, pp.4597-4610, 1993. ,
Quantum electrodynamical corrections to the fine structure of helium, Ann. Phys, vol.82, pp.89-155, 1974. ,
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators, Phys. Rev. A, vol.33, pp.3742-3748, 1986. ,
Revision of the Douglas-Kroll transformation, Phys. Rev. A, vol.39, pp.6016-6017, 1989. ,
An infinite-order two-component relativistic hamiltonian by a simple one-step transformation, J. Chem. Phys, vol.126, p.64102, 2007. ,
Exact two-component Hamiltonians revisited, J. Chem. Phys, vol.131, p.31104, 2009. ,
Self-consistent equations including exchange and correlation effects, Phys. Rev, vol.140, pp.1133-1138, 1965. ,
The density matrix in many-electron quantum mechanics II. Separation of space and spin variables; spin coupling problems, Proc. R. Soc. A, vol.259, pp.554-577, 1961. ,
Relativistic quantum chemistry: the multiconfigurational approach, Phys. Chem. Chem. Phys, vol.6, pp.2919-2927, 2004. ,
The restricted active space (RAS) state interaction approach with spin-orbit coupling, Chem. Phys. Lett, vol.357, pp.230-240, 2002. ,
First-principles calculations of zero-field splitting parameters, J. Chem. Phys, vol.125, p.24103, 2006. ,
A mean-field spin-orbit method applicable to correlated wavefunctions, Chem. Phys. Lett, vol.251, pp.365-371, 1996. ,
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations, J. Chem. Phys, vol.122, p.34107, 2005. ,
Relativistic pseudopotentials: Their development and scope of applications, Chem. Rev, vol.112, pp.403-480, 2012. ,
A simplification of the Hartree-Fock method, Phys. Rev, vol.81, pp.385-390, 1951. ,
On the basis of orbital theories, Proc. R. Soc. A, vol.232, pp.114-135, 1955. ,
The restricted active space self-consistentfield method, implemented with a split graph unitary group approach, J. Phys. Chem, vol.94, pp.5477-5482, 1990. ,
The generalized active space concept in multiconfigurational self-consistent field methods, J. Chem. Phys, vol.135, p.44128, 2011. ,
SplitGAS method for strong correlation and the challenging case of Cr 2, J. Chem. Theory Comput, vol.9, pp.3375-3384, 2013. ,
A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction, Chem. Phys, vol.66, pp.197-207, 1982. ,
Second-order perturbation theory with a CASSCF reference function, J. Phys. Chem, vol.94, pp.5483-5488, 1990. ,
Second-order perturbation theory with a complete active space self-consistent field reference function, J. Chem. Phys, vol.96, pp.1218-1226, 1992. ,
Introduction of n-electron valence states for multireference perturbation theory, J. Chem. Phys, vol.114, pp.10252-10264, 2001. ,
N -electron valence state perturbation theory: a fast implementation of the strongly contracted variant, Chem. Phys. Lett, vol.350, pp.297-305, 2001. ,
N -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants, J. Chem. Phys, vol.117, pp.9138-9153, 2002. ,
The choice of a zeroth-order Hamiltonian for second-order perturbation theory with a complete active space self-consistent-field reference function, J. Chem. Phys, vol.102, pp.4909-4918, 1995. ,
Specific CI calculation of energy differences: Transition energies and bond energies, Chem. Phys, vol.172, pp.33-43, 1993. ,
Magnetic interactions in molecules and highly correlated materials: Physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians, Chem. Rev, vol.114, pp.429-492, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-00907025
Molecular magnetism. VCH, 1993. ,
Magnetoresistance in metals, 1989. ,
Light-induced spin crossover and the high-spin?low-spin relaxation, Spin-Crossover in Transition Metal Compounds II, pp.155-198, 2004. ,
Theory of superconductivity, Phys. Rev, vol.108, pp.1175-1204, 1957. ,
Magnetoelectrics: A new route to magnetic ferroelectrics ,
, , vol.3, pp.849-851, 2004.
Quantum computing in molecular magnets, Nature, vol.410, pp.789-793, 2001. ,
Quantum tunneling of magnetization and related phenomena in molecular materials, Angew. Chem. Int. Ed, vol.42, pp.268-297, 2003. ,
Zur theorie des ferromagnetismus, Z. Phys, vol.49, pp.619-636, 1928. ,
Quantum mechanics of many-electron systems, Proc. R. Soc. A, vol.123, pp.714-733, 1929. ,
A survey of the theory of ferromagnetism, Rev. Mod. Phys, vol.17, pp.27-47, 1945. ,
ORCA -An ab initio, DFT and semiempirical SCF-MO package ,
, CASDI suite of programs
Zero-field splittings from density functional calculations: Analysis and improvement of known methods, J. Chem. Phys, vol.134, p.194113, 2011. ,
Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations, J. Chem ,
, Phys, vol.138, p.64304, 2013.
Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in Mn II transition metal complexes, J. Phys. Chem. A, vol.112, pp.7976-7983, 2008. ,
Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches, J. Phys. Chem. A, vol.114, pp.10750-10758, 2010. ,
URL : https://hal.archives-ouvertes.fr/hal-01658624
Universal theoretical approach to extract anisotropic spin Hamiltonians, J. Chem. Theory Comput, vol.5, pp.2977-2984, 2009. ,
URL : https://hal.archives-ouvertes.fr/hal-00862784
Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes, Inorg. Chem, vol.50, pp.7460-7477, 2011. ,
Theoretical determination of the zero-field splitting in copper acetate monohydrate, Inorg. Chem, vol.50, pp.6229-6236, 2011. ,
URL : https://hal.archives-ouvertes.fr/hal-00864012
Magnetic anisotropy in Ni II -Y III binuclear complexes: On the importance of both the first coordination sphere of the Ni II ion and the Y III ion belonging to the second coordination sphere, Inorg. Chem, vol.50, pp.11075-11081, 2011. ,
Pentacoordinate Ni II complexes: Preparation, magnetic measurements, and ab initio calculations of the magnetic anisotropy terms ,
, Eur. J, vol.18, pp.4031-4040, 2012.
Mononuclear single-molecule magnets: Tailoring the magnetic anisotropy of first-row transition-metal complexes, J. Am ,
, Chem. Soc, vol.135, pp.7010-7018, 2013.
Origin of the magnetic anisotropy in heptacoordinate Ni II and Co II complexes, Chem. Eur. J, vol.19, pp.950-956, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-00779369
,
Giant Ising-type magnetic anisotropy in trigonal bipyramidal Ni(II) complexes: Experiment and theory, J. Am. Chem. Soc, vol.135, pp.3017-3026, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-00795681
Ab initio molecular calculations including spin-orbit coupling. I. Method and atomic tests, Chem. Phys, vol.81, pp.273-282, 1983. ,
Ab initio model potential calculations on the electronic spectrum of Ni 2+ -doped MgO including correlation, spin-orbit and embedding effects, J. Chem. Phys, vol.105, pp.5321-5330, 1996. ,
Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation, J. Chem ,
, Phys, vol.137, p.64112, 2012.
MOLCAS 7: The next generation, J. Comput. Chem, vol.31, pp.224-247, 2010. ,
URL : https://hal.archives-ouvertes.fr/hal-01460198
Sur la théorie des perturbations desétats liés, Nucl. Phys, vol.6, pp.329-347, 1958. ,
Extension d'une formule de Lagrangeà des problèmes de valeurs propres, Nuclear Physics, vol.20, pp.321-346, 1960. ,
The theory of transition metal ions, 1961. ,
Electron paramagnetic resonance of transition ions, 1986. ,
,
Very large Ising-type magnetic anisotropy in a mononuclear Ni II complex, Angew. Chem. Int. Ed, vol.44, pp.1876-1879, 2005. ,
URL : https://hal.archives-ouvertes.fr/hal-00087292
Large magnetic anisotropy in pentacoordinate Ni II complexes, Chem. Eur. J, vol.14, pp.1169-1177, 2008. ,
Definitive spectroscopic determination of zero-field splitting in high-spin cobalt(II), J. Am. Chem ,
, , vol.126, pp.2148-2155, 2004.
Assessing the zero-field splitting in magnetic molecules by wave function-based methods, Int. J. Quantum Chem, vol.106, pp.2470-2478, 2006. ,
Matrix elements and operator equivalents connected with the magnetic properties of rare earth ions, Proc. Phys. Soc. A, vol.65, pp.209-215, 1952. ,
Electron paramagnetic resonance in compounds of transition elements, 1976. ,
The generalization of the extended Stevens operators to higher ranks and spins, and a systematic review of the tables of the tensor operators and their matrix elements, J. Phys.: Condens. Matter, vol.16, pp.5825-5847, 2004. ,
Magnetostructural relations from a combined ab initio and ligand field analysis for the nonintuitive zero-field splitting in ,
URL : https://hal.archives-ouvertes.fr/hal-00863114
, J. Chem. Phys, vol.133, p.84307, 2010.
Pentanuclear cyanide-bridged complexes based on highly anisotropic Co II seven-coordinate building blocks: Synthesis, structure, and magnetic behavior, Inorg. Chem, vol.50, pp.12045-12052, 2011. ,
URL : https://hal.archives-ouvertes.fr/hal-00864146
Tools for predicting the nature and magnitude of magnetic anisotropy in transition metal complexes: Application to Co(II) complexes, Magnetochemistry, vol.2, p.31, 2016. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01351335
Single-ion magnetic anisotropy and isotropic magnetic couplings in the metalorganic framework Fe 2 (dobdc), Inorg. Chem, vol.52, pp.9379-9389, 2013. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01631034
Adsorbate-induced changes in magnetic interactions in Fe 2 (dobdc) with adsorbed hydrocarbon molecules, J. Phys. Chem. C, vol.120, pp.9933-9948, 2016. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01323355
The effect of spin-orbit coupling on the magnetic properties of H 2 Ti(µ-H) 2 TiH 2, J. Chem. Phys, vol.109, pp.919-927, 1998. ,
S-mixing contributions to the high-order anisotropy terms in the effective spin Hamiltonian for magnetic clusters, J. Chem. Phys, vol.117, pp.3361-3368, 2002. ,
S mixing and quantum tunneling of the magnetization in molecular nanomagnets, Phys. Rev. Lett, vol.92, p.207205, 2004. ,
Antisymmetric magnetic interactions in oxo-bridged copper(II) bimetallic systems, J. Chem. Theory Comput, vol.6, pp.3092-3101, 2010. ,
URL : https://hal.archives-ouvertes.fr/hal-00864006
Rigorous extraction of the anisotropic multispin Hamiltonian in bimetallic complexes from the exact electronic Hamiltonian, J. Chem. Theory Comput, vol.6, pp.55-65, 2010. ,
URL : https://hal.archives-ouvertes.fr/hal-00863055
Magnetic anisotropy in binuclear complexes in the weak-exchange limit: From the multispin to the giant-spin Hamiltonian, Phys. Rev. B, vol.81, p.214427, 2010. ,
URL : https://hal.archives-ouvertes.fr/hal-00863106
Theoretical foundations of molecular magnetism, 1999. ,
Magnetic ordering, electronic structure, and magnetic anisotropy energy in the high-spin Mn 10 single molecule magnet ,
, Phys. Rev. B, vol.66, p.92403, 2002.
Density functional study of the conformers of Co 4 -based single-molecule magnet, Int. J. Quant. Chem, vol.93, issue.5, pp.324-331, 2003. ,
Density functional studies of single molecule magnets, Polyhedron, vol.22, pp.1871-1876, 2003. ,
Properties of low-lying excited manifolds in Mn 12 acetate, Phys. Rev. B, vol.69, p.14416, 2004. ,
Density-functional study of two Fe 4 -based single-molecule magnets, J. Chem. Phys, vol.123, p.44303, 2005. ,
Toward the control of the magnetic anisotropy of Fe II cubes: A DFT study, J. Am. Chem. Soc, vol.128, pp.9497-9505, 2006. ,
Can large magnetic anisotropy and high spin really coexist?, Chem. Commun, pp.52-54, 2008. ,
An Ni 4 single-molecule magnet: Synthesis, structure and low-temperature magnetic behavior, Eur. J. Inorg. Chem, pp.2219-2222, 2004. ,
Interplay between local anisotropies in binuclear complexes, Inorg. Chem, vol.53, pp.4508-4516, 2014. ,
URL : https://hal.archives-ouvertes.fr/in2p3-00983068
Synergy and destructive interferences between local magnetic anisotropies in binuclear complexes, AIP Conf. Proc, vol.1702, p.90015, 2015. ,
Definitive determination of zero-field splitting and exchange interactions in a Ni(II) dimer: Investigation of, p.4 ,
, Cl 2 ]Cl 2 using magnetization and tunable-frequency high-field electron paramagnetic resonance, J. Am. Chem. Soc, vol.129, pp.10306-10307, 2007.
Antiferromagnetism. Theory of superexchange interaction, Phys. Rev, vol.79, pp.350-356, 1950. ,
New approach to the theory of superexchange interactions, Phys. Rev, vol.115, pp.2-13, 1959. ,
Theory of magnetic exchange interactions: Exchange in insulators and semiconductors, Solid State Physics, pp.99-214, 1963. ,
Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling, J. Chem. Phys, vol.116, pp.2728-2747, 2002. ,
Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations, J. Chem. Phys, vol.116, pp.3985-4000, 2002. ,
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited, J. Chem. Phys, vol.131, p.44327, 2009. ,
URL : https://hal.archives-ouvertes.fr/hal-00865814
Isotropic non-Heisenberg terms in the magnetic coupling of transition metal complexes, J. Chem. Phys, vol.129, p.104102, 2008. ,
URL : https://hal.archives-ouvertes.fr/hal-00951624
Microscopic origin of isotropic non-Heisenberg behavior in S = 1 magnetic systems, Phys. Rev. B, vol.76, p.132412, 2007. ,
URL : https://hal.archives-ouvertes.fr/hal-00971757
A strategy to determine appropriate active orbitals and accurate magnetic couplings in organic magnetic systems, J. Chem. Theory Comput, vol.8, pp.4127-4137, 2012. ,
URL : https://hal.archives-ouvertes.fr/hal-00864783
Synthesis and structures of plutonyl nitrate complexes: Is plutonium heptavalent in PuO, Inorg. Chem, vol.3, issue.3, pp.2367-2373, 2015. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01121844
Identifying the interactions that allow separation of O 2 from N 2 on the open iron sites of Fe 2 (dobdc), J. Phys. Chem. C, vol.119, pp.28499-28511, 2015. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01250172
Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt, J. Am. Chem. Soc, vol.136, pp.1842-1855, 2014. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01631070
Symmetry rules for the indirect nuclear spin-spin coupling tensor revisited, Mol. Phys, vol.46, pp.177-182, 1982. ,
Magnetic properties of some paramagnetic crystals at low temperatures, Proc. R. Soc. A, vol.206, pp.353-373, 1951. ,
Anomalous paramagnetism of copper acetate, Proc. R. Soc. A, vol.214, pp.451-465, 1952. ,
The zero-field-splitting parameter D in binuclear copper(II) carboxylates is negative, Inorg. Chem, vol.47, pp.9760-9762, 2008. ,
A thermodynamic theory of weak ferromagnetism of antiferromagnetics, J. Phys. Chem. Solids, vol.4, pp.241-255, 1958. ,
Anisotropic superexchange interaction and weak ferromagnetism, Phys. Rev, vol.120, pp.91-98, 1960. ,
Dzyaloshinsky-Moriya antisymmetric exchange coupling in cuprates: Oxygen effects, J. Exp. Th. Phys, vol.104, pp.913-927, 2007. ,
Cyanobridged homodinuclear copper(II) complexes, Inorg. Chem, vol.50, pp.6890-6901, 2011. ,
Magnetic exchange in transition metal complexes. IX. Dimeric nickel(II)-ethylenediamine complexes, Inorg. Chem, vol.11, pp.2884-2889, 1972. ,
Evidence for a low temperature phase transition in DI-µ-chloro-tetrakis (ethylene diamine) dinickel(II) chloride, Chem. Phys. Lett, vol.55, pp.140-143, 1978. ,
Structural and magnetic properties of dimeric, p.4 ,
, Cl 2 ]Cl 2, Inorg. Chem, vol.18, pp.804-808, 1979.
A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexes, Inorg. Chem, vol.53, pp.11785-11793, 2014. ,
Physical properties of crystals, 1985. ,
High-frequency and -field electron paramagnetic resonance of transition metal ion (d block) coordination complexes, Electron Paramagnetic Resonance, vol.23 ,
, The Royal Society of Chemistry, pp.209-263, 2013.
Bistability of magnetization without spin-transition in a high-spin cobalt(II) complex due to angular momentum quenching, J. Am. Chem. Soc, vol.131, pp.4560-4561, 2009. ,
Quantum tunneling of magnetization in lanthanide single-molecule magnets: Bis(phthalocyaninato)terbium and bis(phthalocyaninato)dysprosium anions, Angew. Chem. Int. Ed, vol.44, pp.2931-2935, 2005. ,
La thérie des orbitales moléculaires et l'émergence de la chimie quantique, 2003. ,
Nature of quantum chemistry, Int. J. Quantum Chem, vol.1, pp.7-12, 1967. ,
Thorium and uranium carbide cluster cations in the gas phase: Similarities and differences between thorium and uranium, Inorg. Chem, vol.52, pp.10968-10975, 2013. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01631045
,
Unusual structure, bonding and properties in a californium borate, Nat. Chem, vol.6, pp.387-392, 2014. ,
URL : https://hal.archives-ouvertes.fr/in2p3-00966875
Enigmatic astatine, Nat. Chem, vol.5, p.246, 2013. ,
Assessment of an effective quasirelativistic methodology designed to study astatine chemistry in aqueous solution, Phys. Chem. Chem. Phys, vol.13, pp.14984-14992, 2011. ,
URL : https://hal.archives-ouvertes.fr/in2p3-00617428
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations, Comput. Phys. Commun, vol.181, pp.1477-1489, 2010. ,
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model, J. Chem. Phys, vol.107, pp.3210-3221, 1997. ,
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model, J. Comput. Chem, vol.24, pp.669-681, 2003. ,
Astatine standard redox potentials and speciation in acidic medium, J. Phys. Chem. A, vol.114, pp.576-582, 2010. ,
URL : https://hal.archives-ouvertes.fr/in2p3-00450771
Investigation of astatine(III) hydrolyzed species: Experiments and relativistic calculations, J. Phys. Chem. A, vol.117, pp.1983-1990, 2013. ,
URL : https://hal.archives-ouvertes.fr/in2p3-00804191
The heaviest possible ternary trihalogen species, IAtBr ? , evidenced in aqueous solution: An experimental performance driven by computations, Angew. Chem. Int. Ed, vol.55, pp.15369-15372, 2016. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01405047
Experimental and computational evidence of halogen bonds involving astatine, Nat. Chem, vol.10, pp.428-434, 2018. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01769551
Electronic structures and geometries of the XF 3 (X = Cl, Br, I, At) fluorides, J. Chem. Phys, vol.143, p.114306, 2015. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01201552
Unraveling the hydrationinduced ground-state change of AtO + by relativistic and multiconfigurational wave-functionbased methods, Phys. Chem. Chem. Phys, vol.18, pp.32703-32712, 2016. ,
Behavior of heptavalent technetium in sulfuric acid under ?-irradiation: Structural determination of technetium sulfate complexes by X-ray absorption spectroscopy and first principles calculations, J. Phys. Chem. A, vol.118, pp.1568-1575, 2014. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01130401
Speciation of technetium in sulfuric acid/hydrogen sulfide solutions, Eur. J. Inorg. Chem, pp.2046-2052, 2014. ,
URL : https://hal.archives-ouvertes.fr/in2p3-00993356
Relativistic and correlation effects on molecular properties. I. the dihalogens F 2 , Cl 2 , Br 2 , I 2 , and At 2, J. Chem. Phys, vol.104, pp.9040-9046, 1996. ,
Relativistic and non-relativistic electronic molecular-structure calculations for dimers of 4p-, 5p-, and 6p-block elements, ChemPhysChem, vol.13, pp.3952-3957, 2012. ,
Introducing the ELF topological analysis in the field of quasirelativistic quantum calculations, J. Chem. Theory Comput, vol.8, pp.2985-2990, 2012. ,
Theoretical insights into the nature of halogen bonding in prereactive complexes, Chem. Eur. J, vol.19, pp.3620-3628, 2013. ,
QTAIM analysis in the context of quasirelativistic quantum calculations, J. Chem. Theory Comput, vol.10, pp.4830-4841, 2014. ,
Quantum calculations of Atmediated halogen bonds: on the influence of relativistic effects, Advance Article, vol.42, 2018. ,
URL : https://hal.archives-ouvertes.fr/hal-02004380
Observation of astatine compounds by time-of-flight mass spectrometry, Inorg. Chem, vol.5, pp.766-769, 1966. ,
Stability constants of At(I)-complexes with thiourea, iodide and mixed ligands in ethanol and water, J. Radioanal. Nucl ,
, Chem, vol.134, pp.141-149, 1989.
Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields, J. Phys. Chem, vol.98, pp.11623-11627, 1994. ,
Structure of triiodide ion in solution. Raman evidence for the existence of higher polyiodide species, J. Phys. Chem, vol.78, pp.2306-2307, 1974. ,
Application of the valence bond mixing configuration diagrams to hypervalency in trihalide anions: A challenge to the Rundle-Pimentel model, J. Phys ,
, Chem. A, vol.112, pp.13045-13052, 2008.
What makes the trifluoride anion F ? 3 so special? A breathingorbital valence bond ab initio study, J. Am. Chem. Soc, vol.126, pp.14890-14898, 2004. ,
The halogen bond, Chem. Rev, vol.116, pp.2478-2601, 2016. ,
The diiodine basicity scale: Toward a general halogen-bond basicity scale, Chem. Eur. J, vol.17, pp.10431-10444, 2011. ,
URL : https://hal.archives-ouvertes.fr/hal-02143159
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions, J. Phys. Chem. A, vol.109, pp.5656-5667, 2005. ,
The microwave spectrum and structure of chlorine trifluoride, J. Chem. Phys, vol.21, pp.609-614, 1953. ,
The rotational spectrum of chlorine trifluoride, ClF 3 . Centrifugal distortion analysis, Cl nuclear magnetic shielding tensor, structure, and the harmonic force field ,
, Chem. Chem. Phys, vol.3, pp.1570-1575, 2001.
Microwave spectrum and molecular structure of bromine trifluoride, J. Chem. Phys, vol.27, pp.223-226, 1957. ,
The structure of IF 3, Angew. Chem. Int. Ed, vol.39, pp.1448-1449, 2000. ,
Second-order Jahn-Teller distortions in group 17 fluorides EF 3 (E = Cl, Br, I, and At), J. Chem. Phys, vol.100, pp.2968-2973, 1996. ,
Spin-orbit and relativistic effects on structures and stabilities of group 17 fluorides EF 3 (E = I, At, and element 117): Relativity induced stability for the D 3h structure of (117)F 3, J. Phys. Chem. A, vol.107, pp.852-858, 2003. ,
Spin-orbit and electron correlation effects on the structure of EF 3 (E = I, At, and element 117), J. Phys. Chem. B, vol.112, pp.16021-16029, 2008. ,
Structures and stabilities of group 17 fluorides EF 3 (E = I, At, and element 117) with spin-orbit coupling, Phys. Chem. Chem. Phys, vol.14, pp.15816-15825, 2012. ,
Rationale for mixing exact exchange with density functional approximations, J. Chem. Phys, vol.105, pp.9982-9985, 1996. ,
Toward reliable density functional methods without adjustable parameters: The PBE0 model, J. Chem. Phys, vol.110, pp.6158-6170, 1999. ,
The bonding picture in hypervalent XF 3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology, J. Comput. Chem, vol.38, pp.2753-2762, 2017. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01628255
Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods, J. Chem. Phys, vol.135, p.114106, 2011. ,
URL : https://hal.archives-ouvertes.fr/hal-00760776
How does the solvation unveil ,
URL : https://hal.archives-ouvertes.fr/in2p3-00840063
, J. Phys. Chem. B, vol.117, pp.5206-5211, 2013.
Rationalization of the solvation effects on the AtO + ground-state change, J. Phys. Chem. B, vol.117, pp.10589-10595, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-01231233
Electronic structure investigation of the evanescent AtO + ion, Phys. Chem. Chem. Phys, vol.16, pp.9238-9248, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-01077537
A two-step uncontracted determinantal effective Hamiltonian-based SO-CI method, J. Chem. Phys, vol.113, pp.1391-1402, 2000. ,
Scrutinizing "invisible" astatine: A challenge for modern density functionals, J. Comput. Chem, vol.37, pp.1345-1354, 2016. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01312975
The influence of core correlation on the spectroscopic constants of HAt, Chem. Phys. Lett, vol.399, pp.1-6, 2004. ,
URL : https://hal.archives-ouvertes.fr/hal-00820885
Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys, vol.118, pp.8207-8215, 2003. ,
All-electron scalar relativistic basis sets for third-row transition metal atoms, J. Chem. Theory Comput, vol.4, pp.908-919, 2008. ,
All-electron scalar relativistic basis sets for the 6p elements, Theor. Chem. Acc, vol.131, p.1292, 2012. ,
Advances on the determination of the astatine pourbaix diagram: Predomination of AtO(OH) ? 2 over At ? in basic conditions, Chem. Eur. J, vol.22, pp.2964-2971, 2016. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01274072
Ground-state reversal by matrix interaction: Electronic states and vibrational frequencies of CUO in solid argon and neon, Angew. Chem. Int. Ed, vol.39, pp.4565-4567, 2010. ,
Noble gas-actinide compounds: Complexation of the CUO molecule by Ar, Kr, and Xe atoms in noble gas matrices, Science, vol.295, pp.2242-2245, 2002. ,
On the electronic structure of molecular UO 2 in the presence of Ar atoms: Evidence for direct U-Ar bonding, J. Am. Chem. Soc, vol.126, pp.3424-3425, 2004. ,
Noble gas matrices may change the electronic structure of trapped molecules: The UO 2 (Ng) 4 [Ng=Ne, Ar] case, Chem. Eur. J, vol.16, pp.12804-12807, 2010. ,
,
Measurement of the first ionization potential of astatine by laser ionization spectroscopy ,
, , vol.4, p.1835, 2013.
Ionization potentials and electron affinities of the superheavy elements 115-117 and their sixth-row homologues Bi, Po, and At, Phys. Rev. A, vol.91, p.20501, 2015. ,
Connecting Pauling and Mulliken electronegativities, J. Chem. Theory Comput, vol.1, pp.255-260, 2005. ,
Which elements are metalloids?, J. Chem. Edu, vol.90, pp.1703-1707, 2013. ,
Electronegativity values from thermochemical data, J. Inorg. Nucl. Chem, vol.17, pp.215-221, 1961. ,
Astatine-211 labeling of an antimelanoma antibody and its Fab fragment using N -succinimidyl p-astatobenzoate: Comparisons in vivo with the p-[ 125 I]iodobenzoyl conjugate, Bioconjugate Chem, vol.2, pp.171-179, 1991. ,
Determination of carbon-astatine chemical bond breaking energy, Dokl. Akad. Nauk SSSR, vol.263, pp.119-123, 1982. ,
Thermodynamic data of organic compounds, 1986. ,
Quantum chemical calculations show that the uranium molecule U 2 has a quintuple bond, Nature, vol.433, pp.848-851, 2005. ,
Uncovering the uranium-nitrogen triple bond, Science, vol.337, pp.652-653, 2012. ,
Metalophilic interaction in gold halide: Quantum chemical study of AuX (X=F-At) ,
, J. Comput. Chem, vol.35, pp.923-931, 2014.
A quantum theory of molecular structure and its applications, Chem. Rev, vol.91, pp.893-928, 1991. ,
Classification of chemical bonds based on topological analysis of electron localization functions, Nature, vol.371, pp.683-686, 1994. ,
Spin densities in two-component relativistic density functional calculations: Noncollinear versus collinear approach, J. Comput. Chem, vol.23, pp.779-785, 2002. ,
,
Electron and nucleon localization functions of oganesson: Approaching the Thomas-Fermi limit, Phys. Rev. Lett, vol.120, p.53001, 2018. ,
Reaching the maximum multiplicity of the covalent chemical bond, Angew. Chem. Int. Ed, vol.46, pp.1469-1472, 2007. ,
Magnetic properties and electronic structures of Ar 3 U IV -L complexes with Ar = C 5 (CH 3 ) 4 H ? or C 5 H 5 ,
, Chem, vol.53, pp.13174-13187, 2014.
Natural orbitals in the quantum theory of two-electron systems, Phys. Rev, vol.101, pp.1730-1739, 1956. ,
Magnetic properties and electronic structure of neptunyl(VI) complexes: Wavefunctions, orbitals, and crystal-field models, Chem. Eur. J, vol.20, pp.7994-8011, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-01071994
Are natural orbitals useful for generating an efficient expansion of the wave function?, Chem. Phys. Lett, vol.591, pp.220-226, 2014. ,
A simple measure of electron localization in atomic and molecular systems, J. Chem. Phys, vol.92, pp.5397-5403, 1990. ,
Atomic shell structure and electron numbers, Int. J. Quantum Chem, vol.60, pp.875-882, 1996. ,
Topological analysis of the electron localization function applied to delocalized bonds, Can. J. Chem, vol.74, pp.1088-1096, 1996. ,
Topology of electron charge density for chemical bonds from valence bond theory: A probe of bonding types, Chem. Eur. J, vol.15, pp.2979-2989, 2009. ,
Charge-shift bonding-A class of electron-pair bonds that emerges from valence bond theory and is supported by the electron localization function approach, Chem. Eur. J, vol.11, pp.6358-6371, 2005. ,
URL : https://hal.archives-ouvertes.fr/hal-00126509
Charge-shift bonding and its manifestations in chemistry, Nat. Chem, vol.1, pp.443-449, 2009. ,
Charge-shift bonding emerges as a distinct electron-pair bonding family from both valence bond and molecular orbital theories, J. Chem. Theory Comput, vol.10, pp.2410-2418, 2014. ,
211 At-labeled agents for alpha-immunotherapy: On the in vivo stability of astatine-agent bonds, Eur. J. Med. Chem, vol.116, pp.156-164, 2016. ,
URL : https://hal.archives-ouvertes.fr/inserm-01414904
,
,
Computational tools for the electron localization function topological analysis, Comput. Chem, vol.23, pp.597-604, 1999. ,
Electron localization function at the correlated level, J. Chem. Phys, vol.125, p.24301, 2006. ,
Electron localization function at the correlated level: A natural orbital formulation, J. Chem. Theory Comput, vol.6, pp.2736-2742, 2010. ,
A route for polonium 210 production from alpha-particle irradiated bismuth-209 target. Radiochim, Acta, vol.102, pp.681-689, 2014. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01010060
Investigation of a new "N 2 S 2 O 2 " chelating agent with high Po(IV) affinity, Chem. Commun, vol.53, pp.6492-6495, 2017. ,
URL : https://hal.archives-ouvertes.fr/hal-01536735
Exchange interaction between J multiplets, Phys. Rev. B, vol.91, p.174438, 2015. ,
Mixed Valence Chemistry-A Survey and Classification, Advances in Inorganic Chemistry and Radiochemistry ,
, , pp.247-422, 1968.
What is physically wrong with the description of odd-electron bonding by Hartree-Fock theory? A simple nonempirical remedy ,
, J. Am. Chem. Soc, vol.117, pp.9003-9011, 1995.
XMVB: A program for ab initio nonorthogonal valence bond computations, J. Comput. Chem, vol.26, pp.514-521, 2005. ,
Universal theoretical approach to extract anisotropic spin Hamiltonians, J. Chem. Theo. Comput, vol.5, pp.2977-2984, 2009. ,
URL : https://hal.archives-ouvertes.fr/hal-00862784
,
Magnetic interactions in LiCu 2 O 2 : Single-chain versus double-chain models, Phys. Rev. B, vol.86, p.24411, 2012. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01631019
,
Unravelling the hydrationinduced ground-state change of AtO + by relativistic and multiconfigurational wave-functionbased methods, Phys. Chem. Chem. Phys, vol.18, pp.32703-32712, 2016. ,
,
Targeted radionuclide therapy with astatine-211: Oxidative dehalogenation of astatobenzoate conjugates, Sci. Rep, vol.7, p.2579, 2017. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01529705
,
Effective bond orders from two-step spin-orbit coupling approaches: The I 2 , At 2 , IO + and AtO + case studies, Chemical bonding in heavy-(radio)element systems: 5, vol.142, p.94305, 2015. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01123856
,
, J. Am. Chem. Soc, vol.113, p.5873, 1991.
, Phys. ReV. Lett, p.3830, 1996.
, Nature, vol.383, p.145, 1996.
, Angew. Chem., Int. Ed, vol.42, p.246, 2003.
, Villain J. Molecular Nanomagnets
Version 2.6; an ab initio, density functional and semiempirical program package, 2008. ,
, J. Am. Chem. Soc, vol.126, p.2613, 2004.
, Inorg. Chem, p.6568, 1998.
, J. Chem. Phys, p.24103, 2006.
, J. Am. Chem. Soc, vol.128, p.10213, 2006.
, J. Chem. Phys, p.164112, 2007.
, Phys. ReV. B: Condens. Matter, vol.60, p.9566, 1999.
, Polyhedron, vol.22, p.1871, 2003.
, Phys. Status Solidi B, p.9497, 2006.
, Phys. ReV. B: Condens. Matter, vol.42, p.3276, 1990.
, Phys. ReV. B: Condens. Matter, vol.41, 1990.
, J. Phys. Chem, p.54110, 2006.
,
, J. Chem. Commun, 2008.
, J. Chem. Phys. Lett, p.38, 2008.
, J. Phys. Chem. A, p.5681, 1998.
, Chem. Phys. Lett, p.483, 2000.
, Comput. Mater. Sci, vol.28, p.222, 2003.
, Angew. Chem., Int. Ed, vol.120, p.4194, 2008.
, , p.4582, 2007.
, Phys. ReV. B: Condens. Matter, vol.77, p.220406, 2008.
, J. Am. Chem. Soc, vol.130, p.12445, 2008.
, Int. J. Quantum Chem, p.2470, 2006.
, J. Chem. Phys, p.2728, 2002.
, J. Chem. Phys, p.3985, 2002.
, Phys. ReV. B: Condens. Matter, vol.63, p.214520, 2001.
, Phys. ReV. B: Condens. Matter, p.45108, 2005.
, J. Chem. Phys, vol.119, p.8956, 2003.
, J. Chem. Phys, p.7127, 2004.
, Phys. ReV. B: Condens. Matter, vol.74, p.14432, 2006.
, Theor. Chem. Acc, vol.116, p.576, 2006.
, J. Chem. Phys, p.125, 2006.
, Phys. ReV. B: Condens. Matter, vol.75, p.132403, 2007.
, Phys. ReV. B: Condens. Matter, vol.77, p.54426, 2008.
, Phys. ReV. B: Condens. Matter, p.134430, 2002.
, Phys. ReV. B: Condens. Matter, p.132412, 2007.
, Phys. ReV. B: Condens. Matter, vol.67, p.132409, 2003.
Theoretical Foundations of Molecular Magnetism ,
, Chem. ReV, vol.248, p.757, 2004.
, Phys. ReV. B: Condens. Matter, vol.68, p.20405, 2003.
, Angew. Chem., Int. Ed, p.1876, 2005.
, Chem. Eur. J, vol.13, p.2774, 2007.
, Chem. Eur. J, vol.14, p.1169, 2008.
, J. Am. Chem. Soc, vol.126, p.2148, 2004.
, Inorg. Chem, 1982.
, Chem. Phys. Lett, p.189, 1989.
, Chem. Phys. Lett, p.230, 2002.
, Ann. Phys, vol.82, p.89, 1974.
, Phys. ReV. A: At., Mol., Opt. Phys, p.3742, 1986.
, J. Chem. Phys, p.5321, 1996.
, J. Chem. Phys, vol.118, p.7439, 2003.
, J. Phys. Chem. A, vol.109, p.6575, 2005.
, Nucl. Phys, vol.6, p.329, 1958.
, J. Nucl. Phys, p.321, 1920.
, Nature, vol.426, p.55, 2003.
, Phys. Rev. B, vol.70, p.20406, 2004.
, Phys. Rev. Lett, vol.92, p.177201, 2004.
, Phys. Rev. B, vol.72, p.14405, 2005.
, Phys. Rev. Lett, vol.98, p.57601, 2007.
, Phys. Rev. Lett, vol.94, p.39705, 2005.
, Phys. Rev. Lett, vol.94, p.39706, 2005.
, Phys. Rev. B, vol.78, p.24102, 2008.
, Phys. Rev. Lett, vol.100, p.127201, 2008.
, Phys. Rev. B, vol.79, p.14107, 2009.
, Phys. Rev. B, vol.79, p.104112, 2009.
, Phys. Rev. Lett, vol.105, p.257205, 2010.
, Phys. Rev. Lett, vol.95, p.57205, 2005.
, Phys. Rev. Lett, vol.96, p.67601, 2006.
, , vol.97, p.37004, 2012.
,
, Phys. Rev. B, vol.59, p.6593, 1999.
, J. Chem. Phys, vol.116, p.2728, 2002.
, J. Chem. Phys, vol.116, p.3985, 2002.
, J. Chem. Phys, vol.131, p.44327, 2009.
, Chem. Phys, vol.172, p.33, 1993.
, Nucl. Phys, vol.6, p.329, 1958.
, J. Chem. Theor. Comput, vol.6, p.3092, 2010.
, Phys. Rev. B, vol.85, p.14409, 2012.
, J. Alloys Comp, vol.184, p.315, 1992.
, Int. J. Mol. Sci, vol.1, p.28, 2000.
, Phys. Rev. B, vol.66, p.14448, 2002.
, J. Chem. Phys, vol.89, p.5739, 1988.
,
, J. Comp. Chem, vol.31, p.224, 2010.
, MAGNETIC INTERACTIONS IN LiCu, vol.2, issue.2
, PHYSICAL REVIEW B, vol.86, p.24411, 2012.
, Chem. Phys. Lett, vol.317, p.282, 2000.
, PhysChemChemPhys, vol.8, p.1645, 2006.
, Phys. Rev. Lett, vol.79, p.1539, 1997.
,
, Nature Sci. Rep, vol.1, p.65, 2011.
, Phys. Rev. B, vol.84, p.235125, 2011.
, J. Phys. Chem. A, vol.109, p.6575, 2005.
, Magnetism in Condensed Matter, 2001.
, Phys. Rev, vol.120, p.91, 1960.
, Mol. Phys, vol.46, p.177, 1982.
, Angew. Chem, vol.112, pp.4739-4741, 2000.
, Science, vol.295, pp.2242-2245, 2002.
, J. Am. Chem. Soc, vol.126, pp.3424-3425, 2004.
, Chem. -Eur. J, vol.16, pp.12804-12807, 2010.
, J. Phys. Chem. B, vol.117, pp.5206-5211, 2013.
, J. Phys. Chem. B, vol.117, pp.10589-10595, 2013.
, Phys. Chem. Chem. Phys, vol.16, pp.9238-9248, 2014.
, J. Chem. Phys, p.94305, 2015.
, Phys. Chem. Chem. Phys, vol.13, pp.14984-14992, 2011.
, J. Phys. Chem. A, vol.117, 1983.
, Chem. -Eur. J, vol.22, pp.2964-2971, 2016.
, J. Phys. Chem. A, vol.114, pp.576-582, 2010.
, Anal. Chim
, , vol.721, pp.182-188, 2012.
, Nat. Chem, issue.5, p.246, 2013.
, Curr. Radiopharm, vol.4, pp.177-185, 2011.
, 27:15. View Article Online, vol.1, pp.144-176, 2008.
, Phys. Chem. Chem. Phys, vol.18, pp.32703-32712, 2016.
, This journal is © the Owner Societies, 2016.
, , pp.20140275539-1, 2014.
, Mol. Phys, vol.114, pp.1326-1333, 2016.
, Eur. J. Med. Chem, vol.116, pp.156-164, 2016.
, J. Chem. Phys, 2011.
, Theor. Chem. Acc, vol.120, pp.215-241, 2008.
, J. Comput. Chem, vol.37, pp.1345-1354, 2016.
, J. Chem. Phys, vol.105, pp.9982-9985, 1996.
, J. Chem. Phys, vol.110, pp.6158-6170, 1999.
, J. Chem. Phys, p.114306, 2015.
, , 2009.
, J. Chem. Phys, vol.119, pp.11113-11123, 2003.
, Phys. Chem. Chem. Phys, vol.8, pp.4862-4865, 2006.
, J. Chem. Phys, vol.90, pp.1007-1023, 1989.
, J. Chem. Phys, vol.96, pp.6796-6806, 1992.
, Chem. Phys, vol.48, pp.157-173, 1980.
, Theory and applications of computational chemistry: The first forty years, vol.25, pp.725-764, 2005.
, Chem. Phys. Lett, vol.350, pp.297-305, 2001.
, J. Chem. Phys, vol.102, pp.4909-4918, 1995.
, , 2009.
, Phys. Chem. Chem. Phys, vol.10, pp.1748-1756, 2008.
, TURBO-MOLE GmbH, 1989.
, J. Chem. Theory Comput, vol.8, pp.2985-2990, 2012.
, Phys. Rev. Lett, 2013.
, J. Chem. Educ, vol.90, pp.1703-1707, 2013.
Astatine: the element of Atomic Number 85, Nature, vol.159, pp.24-24, 1947. ,
Targeted alpha-particle radiotherapy with 211 Atlabeled monoclonal antibodies, Nucl. Med. Biol, vol.34, pp.779-85, 2007. ,
, Scientific RepoRts |, vol.7
Applications of 211 At and 223 Ra in Targeted Alpha-Particle Radiotherapy, Curr Radiopharm, vol.4, pp.283-294, 2011. ,
Clinical experience with alpha-particle emitting 211 At: treatment of recurrent brain tumor patients with 211 Atlabeled chimeric antitenascin monoclonal antibody 81C6, J. Nucl. Med, vol.49, pp.30-38, 2008. ,
Intraperitoneal alpha-particle radioimmunotherapy of ovarian cancer patients: pharmacokinetics and dosimetry of 211 At-MX35 F(ab') 2 -a phase I study, J. Nucl. Med, vol.50, pp.1153-60, 2009. ,
Automated astatination of biomolecules-a stepping stone towards multicenter clinical trials, Sci. Rep, vol.5, pp.1-11, 2015. ,
Biodistribution of 211 At labeled HER-2 binding affibody molecules in mice, Oncol. Rep, vol.17, pp.1141-1147, 2007. ,
Prospects and Problems, Curr Radiopharm, vol.1, pp.1-42, 2008. ,
Blocking [ 211 At]Astatide Accumulation in Normal Tissues: Preliminary Evaluation of Seven Potential Compounds, Nucl. Med. Biol, vol.25, pp.351-357, 1998. ,
Astatine-211 Labeling of an Antimelanoma Antibody and Its Fab Fragment Using N-Succinimidyl p-Astatobenzoate: Comparisons in Vivo with the p-[ 125 I]Iodobenzoyl Conjugate, Bioconjugate Chem, vol.2, pp.171-179, 1991. ,
Comparative Tissue Distribution in Mice of the ?-Emitter 211 At and 131 I as Labels of a Monoclonal Antibody and F(ab?) 2 Fragment, Cancer Res, vol.50, pp.3514-3520, 1990. ,
Astatinated trastuzumab, a putative agent for radionuclide immunotherapy of ErbB2-expressing tumours, Oncol. Rep, vol.15, pp.673-80, 2006. ,
Comparison of therapeutic efficacy and biodistribution of 213 Bi-and 211 At-labeled monoclonal antibody MX35 in an ovarian cancer model, Nucl. Med. Biol, vol.39, pp.15-22, 2012. ,
Tissue distribution and radiation dosimetry of astatine-211-labeled chimeric 81C6, an alpha-particle-emitting immunoconjugate, Nucl. Med. Biol, vol.24, pp.255-61, 1997. ,
Reagents for Astatination of Biomolecules. 2. Conjugation of Anionic Boron Cage Pendant Groups to a Protein Provides a Method for Direct Labeling that is Stable to in Vivo Deastatination, Bioconjugate Chem, vol.18, pp.1226-1240, 2007. ,
On the selection of a tracer for PET imaging of HER2-expressing tumors: direct comparison of a 124 I-labeled affibody molecule and trastuzumab in a murine xenograft model, J. nucl. med, vol.50, pp.417-442, 2009. ,
The labelling of proteins to high specific radioactivities by conjugation to a 125 I-containing acylating agent, Biochem. J, vol.133, pp.529-568, 1973. ,
A Method for the Radiohalogenation of Proteins Resulting in Decreased Thyroid Uptake of Radioiodine, Appl. Radiat. Isot, vol.38, pp.1051-1055, 1987. ,
Preparation of N -succinimidyl 3-[*I]iodobenzoate: an agent for the indirect radioiodination of proteins, Nat. Protoc, vol.1, pp.707-713, 2006. ,
Iodotyrosine Deiodinase Is the First Mammalian Member of the NADH Oxidase/Flavin Reductase Superfamily, J. Biol. Chem, vol.281, pp.2812-2819, 2006. ,
Crystal Structure of Iodotyrosine Deiodinase, a Novel Flavoprotein Responsible for Iodide Salvage in Thyroid Glands, J. Biol. Chem, vol.284, 2009. ,
Biotin reagents in antibody pretargeting. 6. Synthesis and in vivo evaluation of astatinated and radioiodinated aryl-and nido-carboranyl-biotin derivatives, Bioconjug. Chem, vol.15, pp.601-616, 2004. ,
Durable donor engraftment after radioimmunotherapy using alpha-emitter astatine-211 -labeled anti-CD45 antibody for conditioning in allogeneic hematopoietic cell transplantation, Blood, vol.119, pp.1130-1138, 2012. ,
Anti-CD45 radioimmunotherapy using 211 At with bone marrow transplantation prolongs survival in a disseminated murine leukemia model, Blood, vol.121, pp.3759-3768, 2013. ,
Astatine-211 conjugated to an anti-CD20 monoclonal antibody eradicates disseminated B-cell lymphoma in a mouse model, Blood, vol.125, pp.2111-2119, 2015. ,
Reagents for Astatination of Biomolecules. 5. Evaluation of Hydrazone Linkers in 211At-and 125I-Labeled closo-Decaborate(2-) Conjugates of Fab as a Means of Decreasing Kidney Retention, Bioconjugate Chem, vol.22, pp.1089-1102, 2011. ,
Targeting Against Epidermal Growth Factor Receptors. Cellular Processing of Astatinated EGF After Binding to Cultured Carcinoma Cells, Anticancer Res, vol.24, pp.4035-4041, 2004. ,
Measurement of the first ionization potential of astatine by laser ionization spectroscopy, Nat. Commun, vol.4, pp.1-6, 2013. ,
Enigmatic astatine, Nat. Chem, vol.5, pp.246-246, 2013. ,
Sodium-iodide symporter (NIS)-mediated accumulation of [ 211 At]astatide in NIS-transfected human cancer cells, Nucl. Med. Biol, vol.29, pp.729-739, 2002. ,
In Vitro Cytotoxicity of 211 At-Astatide and 131 I-Iodide to Glioma Tumor Cells Expressing the Sodium/Iodide Symporter, J. Nucl. Med, vol.44, pp.1827-1838, 2003. ,
211 At-labeled agents for alpha-immunotherapy: On the in vivo stability of astatine-agent bonds, Eur. J. Med. Chem, vol.116, pp.156-164, 2016. ,
URL : https://hal.archives-ouvertes.fr/inserm-01414904
Which Elements Are Metalloids?, J. Chem. Educ, vol.90, pp.1703-1707, 2013. ,
Condensed astatine: Monatomic and metallic, Phys. Rev. Lett, vol.111, pp.1-5, 2013. ,
Advances on the Determination of the Astatine Pourbaix Diagram: Predomination of AtO(OH ) 2 ? over At ? in Basic Conditions, Chem. Eur. J, vol.22, pp.2964-2971, 2016. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01274072
Astatine Standard Redox Potentials and Speciation in Acidic Medium, J. Phys. Chem. A, vol.3, pp.576-582, 2010. ,
URL : https://hal.archives-ouvertes.fr/in2p3-00450771
PWR iodine speciation and behaviour under normal primary coolant conditions: An analysis of thermodynamic calculations, sensibility evaluations and NPP feedback, Prog. Nucl. Energy, vol.53, pp.504-515, 2011. ,
URL : https://hal.archives-ouvertes.fr/in2p3-00781849
Catabolism of Radioiodinated Murine Monoclonal Antibody F(ab') 2 Fragment Labeled Using N-Succinimidyl 3-Iodobenzoate and Iodogen Methods, Bioconjugate Chem, vol.6, pp.493-501, 1995. ,
Investigation of Astatine(III) Hydrolyzed Species: Experiments and Relativistic Calculations, J. Phys. Chem. A, vol.117, 1983. ,
URL : https://hal.archives-ouvertes.fr/in2p3-00804191
, Scientific RepoRts |, vol.7
Assessment of an effective quasirelativistic methodology designed to study astatine chemistry in aqueous solution, Phys. Chem. Chem. Phys, vol.13, pp.14984-14992, 2011. ,
URL : https://hal.archives-ouvertes.fr/in2p3-00617428
The Heaviest Possible Ternary Trihalogen Species, IAtBr ?, Evidenced in Aqueous Solution: An Experimental Performance Driven by Computations, Angew. Chem. Int. Ed, vol.55, pp.15369-15372, 2016. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01405047
A radio-high-performance liquid chromatography dual-flow cell gamma-detection system for on-line radiochemical purity and labeling efficiency determination, J. Chromatogr. A, vol.1337, pp.128-132, 2014. ,
, Organoastatine Chemistry. Astatination via Electrophilic Destannylation. Appl. Rad. Isot, vol.37, issue.86, pp.90274-90275, 1986.
Oxidation of tartaric acid in presence of iron, J. Chem. Soc., Trans, vol.65, pp.899-910, 1894. ,
Fenton's reagent revisited, Acc. Chem. Res, vol.8, pp.125-131, 1975. ,
Lysosomes in iron metabolism, ageing and apoptosis, Histochem. Cell Biol, vol.129, pp.389-406, 2008. ,
Intralysosomal iron induces lysosomal membrane permeabilization and cathepsin D-mediated cell death in trabecular meshwork cells exposed to oxidative stress, Investig. Ophthalmol. Vis. Sci, vol.51, pp.6483-6495, 2010. ,
Scrutinizing 'invisible' astatine: a challenge for modern density functionals, J. Comput. Chem, vol.37, pp.1-16, 2016. ,
URL : https://hal.archives-ouvertes.fr/in2p3-01312975
, Dokl Akad Nauk SSSR, vol.263, pp.119-123, 1981.
Ionization Potentials of Some Molecules, J. Chem. Phys, vol.26, pp.542-547, 1957. ,
, Chem. Rev, vol.106, pp.2065-2091, 2006.
The Activated Complex in Chemical Reactions, J. Chem. Phys, vol.3, pp.107-115, 1935. ,
Enzymatic Monooxygenation of Halogen Atoms: Cytochrome P-450 Catalyzed Oxidation of Iodobenzene by Iodosobenzene, J. Am. Chem. Soc, vol.102, pp.7615-7616, 1980. ,
The thiol pool in human plasma: The central contribution of albumin to redox processes. Free Radic, Biol. Med, vol.65, pp.244-253, 2013. ,
Redox compartmentalization in eukaryotic cells, Biochim. Biophys. Acta, vol.1780, pp.1273-1290, 2008. ,
Reactive oxygen species and redox compartmentalization, Front. Physiol, vol.5, pp.1-15, 2014. ,
Nonequilibrium thermodynamics of thiol/disulfide redox systems: a perspective on redox systems biology. Free Radic, Biol. Med, vol.44, pp.921-937, 2008. ,
Mechanisms of hydroxylation by cytochrome P-450: Metabolism of monohalobenzenes by phenobarbital-induced microsomes, Proc. Natl. Acad. Sci, vol.80, pp.6680-6684, 1983. ,
Preparation of N-succinimidyl 3-[*I]iodobenzoate: an agent for the indirect radioiodination of proteins, Nat. Protoc, vol.1, pp.707-720, 2006. ,
Radiopharmaceutical chemistry of targeted radiotherapeutics, Part 3: alpha-particle-induced radiolytic effects on the chemical behavior of 211 At, J. Nucl. Med, vol.48, pp.1190-1196, 2007. ,
Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods, Phys. Chem. Chem. Phys, vol.10, pp.1748-56, 2008. ,
On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, J. Phys. Chem. A, vol.110, pp.13877-13883, 2006. ,
Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13-15 elements, J. Chem. Phys, vol.119, pp.11099-11112, 2003. ,
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations, Comput. Phys. Commun, vol.181, pp.1477-1489, 2010. ,
6.6, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, TURBOMOLE GmbH, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-01450802
Ab Initio Calculation of Vibrational Absorption, J. Phys. Chem, vol.98, pp.11623-11627, 1994. ,
Basis-set extensions for two-component spin-orbit treatments of heavy elements, Phys. Chem. Chem. Phys, vol.8, pp.4862-4867, 2006. ,
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions, J. Chem. Phys, vol.96, pp.6796-6806, 1992. ,
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, J. Chem. Phys, vol.90, pp.1007-1023, 1989. ,
, Dokl Akad Nauk SSSR, vol.263, pp.119-123, 1981.
, , 2009.
, J. Chem. Phys, vol.142, p.94305, 2015.
, J. Chem. Phys, vol.142, p.94305, 2015.
, J. Chem. Phys, vol.142, p.94305, 2015.
, J. Chem. Phys, vol.142, p.94305, 2015.
, J. Chem. Phys, vol.142, p.94305, 2015.
, J. Chem. Phys, vol.142, p.94305, 2015.
, J. Chem. Phys, vol.142, p.94305, 2015.
, J. Chem. Phys, vol.142, p.94305, 2015.
, Institut de Développement et de Ressources en Informatique Scientifique du Centre National de la Recherche Scientifique, contract 71859) and from CCRT-CEA
, Introduction to Relativistic Quantum Chemistry, 2007.
, Angew. Chem., Int. Ed, vol.46, p.1469, 2007.
, Chem. Rev, vol.91, p.893, 1991.
, J. Chem. Theory Comput, vol.10, p.4830, 2014.
, J. Chem. Phys, vol.92, p.5397, 1990.
, Nature, vol.371, p.683, 1994.
, Int. J. Quantum Chem, vol.60, p.875, 1996.
, J. Chem. Theory Comput, vol.6, p.2736, 2010.
, J. Chem. Theory Comput, vol.8, p.2985, 2012.
, Nat. Chem, vol.5, p.246, 2013.
, Curr. Radiopharm, vol.1, p.144, 2008.
,
, Nat. Commun, vol.4, p.1835, 2013.
, J. Phys. Chem. A, vol.114, p.576, 2010.
, Anal. Chim. Acta, vol.721, p.182, 2012.
, J. Phys. Chem. A, vol.117, p.1983, 2013.
, Phys. Rev. Lett, vol.111, p.116404, 2013.
, Inorg. Chim. Acta, vol.362, p.2654, 2009.
, Phys. Chem. Chem. Phys, vol.13, p.14984, 2011.
, Int. J. Quantum Chem, vol.106, p.2470, 2006.
, J. Chem. Theory Comput, vol.5, p.2977, 2009.
, J. Chem. Phys, vol.135, p.114106, 2011.
, J. Chem. Phys, vol.137, p.64112, 2012.
, Chem. Eur. J, vol.20, p.7994, 2014.
, Inorg. Chem, vol.53, p.8577, 2014.
, Relativistic Quantum Chemistry, 2009.
, Modern Structure Theory Part I, vol.2, pp.152-278, 1995.
, Chem. Phys, vol.225, p.223, 1997.
, J. Chem. Phys, vol.113, p.1391, 2000.
, J. Chem. Phys, vol.125, p.174709, 2006.
, Ann. Phys, vol.82, p.89, 1974.
, Phys. Rev. A, vol.33, p.3742, 1986.
, Phys. Rev. A, vol.39, p.6016, 1989.
, J. Chem. Theory Comput, vol.4, p.908, 2008.
, Theor. Chem. Acc, vol.131, p.1292, 2012.
, Phys. Chem. Chem. Phys, vol.2, p.943, 2000.
, Phys. Chem. Chem. Phys, vol.7, p.3297, 2005.
ORCA-An Ab Initio, Density Functional and Semiempirical Program Package, version 3.0.1, Max-Planck-Institut für Bioanorganische Chemie, 2013. ,
, J. Phys. Chem. A, vol.108, p.2851, 2004.
, , 2012.
, J. Comput. Chem, vol.31, p.224, 2010.
, Chem. Phys, vol.48, p.157, 1980.
, Theory and Applications of Computational Chemistry: The First Forty Years, pp.725-764, 2005.
, Phys. Chem. Chem. Phys, vol.16, p.9238, 2014.
, Chem. Phys. Lett, vol.251, p.365, 1996.
, J. Chem. Phys, vol.122, p.34107, 2005.
, Chem. Phys, vol.81, p.273, 1983.
, J. Chem. Phys, vol.105, p.5321, 1996.
, J. Chem. Phys, vol.114, p.10252, 2001.
, J. Chem. Phys, vol.102, p.4909, 1995.
, AMFI, an atomic mean-field integral program, 1996.
, J. Chem. Phys, vol.121, p.4043, 2004.
,
, Tables of Spectra of Hydrogen, Carbon, Nitrogen, and Oxygen Atoms and Ions, 1993.
, Phys. Scr, vol.12, p.199, 1975.
, Phys. Rev. A, vol.65, p.32506, 2002.
, J. Chem. Phys, vol.139, p.134115, 2013.
, J. Res. Natl. Bur. Stand., Sect. A, vol.64, p.443, 1960.
, Phys. Scr, vol.12, p.145, 1975.
, Phys. Scr, vol.12, p.129, 1975.
, J. Opt. Soc. Am, vol.56, p.1292, 1966.
, Chem. Phys, vol.180, p.1, 1994.
, J. Chem. Phys, vol.104, p.9040, 1996.
, J. Chem. Phys, vol.118, p.10418, 2003.
, J. Chem. Phys, vol.119, p.4105, 2003.
, J. Chem. Phys, vol.124, p.64305, 2006.
, ChemPhysChem, vol.13, p.3952, 2012.
, Constants of Diatomic Molecules, 1979.
, for spectroscopic constants and e?ective bond orders computed with the SARC-DKH-TZVP basis sets
, J. Phys. Chem. B, vol.117, p.5206, 2013.
, J. Phys. Chem. B, vol.117, p.10589, 2013.
, J. Chem. Phys, vol.104, p.9040, 1996.
,
, Chem. Phys, vol.16, p.9238, 2014.
,