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Rates and mechanism of fluoride and water exchange in UO(2)F(5)(3-) and [UO(2)F(4)(H(2)O)](2-) studied by NMR spectroscopy and wave function based methods.Time-dependent quantum wave-packet description of the 1pi sigma* photochemistry of pyrrole.Time-dependent quantum wave-packet description of the 1pi sigma* photochemistry of phenol.Photochemistry of pyrrole: time-dependent quantum wave-packet description of the dynamics at the 1pi sigma*-S0 conical intersections.Structure and dynamics of binary and ternary lanthanide(III) and actinide(III) tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione] (TTA)-tributylphosphate (TBP) complexes. Part 3, the structure, thermodynamics and reaction mechanisms of 8- and 9-cooThermodynamic properties of gaseous ruthenium species.Thermochemistry of Ruthenium Oxyhydroxide Species and Their Impact on Volatile Speciations in Severe Nuclear Accident Conditions.Structural, dynamical, and transport properties of the hydrated halides: How do At(-) bulk properties compare with those of the other halides, from F(-) to I(-)?On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2.Linking Solution Structures and Energetics: Thorium Nitrate Complexes.Facing the challenge of predicting the standard formation enthalpies of n-butyl-phosphate species with ab initio methods.First structural characterization of Pa(iv) in aqueous solution and quantum chemical investigations of the tetravalent actinides up to Bk(IV): the evidence of a curium break.Alkali-metal ion coordination in uranyl(VI) poly-peroxo complexes in solution, inorganic analogues to crown-ethers. Part 2. Complex formation in the tetramethyl ammonium-, Li(+)-, Na(+)- and K(+)-uranyl(VI)-peroxide-carbonate systems.Effective bond orders from two-step spin-orbit coupling approaches: the I2, At2, IO(+), and AtO(+) case studies.Ab initio study of the mechanism for photoinduced Yl-oxygen exchange in uranyl(VI) in acidic aqueous solution.Revisiting a many-body model for water based on a single polarizable site: from gas phase clusters to liquid and air/liquid water systems.Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case.The structure and bonding of Y, Eu, U, Am and Cm complexes as studied by quantum chemical methods and X-ray crystallography.Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.Structure and bonding in solution of dioxouranium(VI) oxalate complexes: isomers and intramolecular ligand exchange.Chelate effect and thermodynamics of metal complex formation in solution: a quantum chemical study.Organic ion association in aqueous phase and ab initio-based force fields: The case of carboxylate/ammonium salts.Quantum chemical and molecular dynamics study of the coordination of Th(IV) in aqueous solvent.Activation of gas-phase uranyl: from an oxo to a nitrido complex.An ab initio theoretical study of the electronic structure of UO2(+) and [UO2(CO3)3]5-.Aqueous chemistry of Ce(iv): estimations using actinide analogues.Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions.Theoretical study of plutonium(IV) complexes formed within the PUREX process: a proposal of a plutonium surrogate in fire conditions.Electronic structure investigation of the evanescent AtO(+) ion.Structure and Bonding in Uranyl(VI) Peroxide and Crown Ether Complexes; Comparison of Quantum Chemical and Experimental Data.Water exchange mechanism in the first excited state of hydrated uranyl(VI).Protactinium and the intersection of actinide and transition metal chemistry.Benchmarking electronic structure calculations on the bare UO2(2+) ion: how different are single and multireference electron correlation methods?Ab initio embedded cluster study of the excitation spectrum and Stokes shifts of Bi3+-doped Y2O3.Ab initio study of a Bi3+ impurity in Cs2NaYCl6 and Y2O3: comparison of perturbative and variational electron correlation methods.Multiconfiguration Dirac-Hartree-Fock adjusted energy-consistent pseudopotential for uranium: spin-orbit configuration interaction and Fock-space coupled-cluster study of U4+ and U5+.Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical MethodsTheoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: A comparison between wave-function theory and density functional theoryUnraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce3+ Ions by Experiment and TheoryAlkali-metal ion coordination in uranyl(vi) poly-peroxide complexes in solution. Part 1: the Li+, Na+ and K+ – peroxide–hydroxide systems
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