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Chelate Effect and Thermodynamics of Metal Complex Formation in Solution: A Quantum Chemical Study

Journal of the American Chemical Society, 2003-12, Vol.125 (48), p.14941-14950

2003

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A mean-field spin-orbit method applicable to correlated wavefunctions

Chemical physics letters, 1996-03, Vol.251 (5), p.365-371

1996

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Ab Initio Study of the Mechanism for Photoinduced Yl-Oxygen Exchange in Uranyl(VI) in Acidic Aqueous Solution

Journal of the American Chemical Society, 2008-09, Vol.130 (35), p.11742-11751

2008

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Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry

Inorganic chemistry, 2001-07, Vol.40 (14), p.3516-3525

2001

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Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-12, Vol.116 (50), p.12373-12380

2012

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A theoretical study of the fluoride exchange between UO2F+(aq) and UO22+(aq)

Dalton transactions : an international journal of inorganic chemistry, 2006 (30), p.3638

2006

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Ligand Field Effects in the Hydrated Divalent and Trivalent Metal Ions of the First and Second Transition Periods

Journal of the American Chemical Society, 1994-09, Vol.116 (19), p.8691-8704

1994

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Quantum chemical calculations of reduction potentials of AnO(2)(2+)/AnO(2)(+) (An = U, Np, Pu, Am) and Fe3+/Fe2+ couples

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-07, Vol.110 (29), p.9175

2006

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Spin–orbit coupling within a two-component density functional theory approach: theory, implementation and first applications

Chemical physics letters, 2001-08, Vol.344 (1), p.207-212

2001

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Actinide Chemistry in Solution, Quantum Chemical Methods and Models

Theoretical chemistry accounts, 2006-03, Vol.115 (2-3), p.145-160

2006

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On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f actinide species

The Journal of chemical physics, 2009-08, Vol.131 (5)

2009

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Charge Transfer in Uranyl(VI) Halides [UO2X4]2− (X = F, Cl, Br, and I). A Quantum Chemical Study of the Absorption Spectra

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-03, Vol.114 (10), p.3615-3621

2010

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On the efficiency of an effective Hamiltonian in spin-orbit CI calculations

Chemical physics letters, 1998-04, Vol.286 (3), p.261-266

1998

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On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f0 actinide species

The Journal of chemical physics, 2009-08, Vol.131 (5), p.054107-054107

2009

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Theoretical Study on Water-Exchange Reactions of the Divalent and Trivalent Metal Ions of the First Transition Period

Journal of the American Chemical Society, 1994-09, Vol.116 (19), p.8705-8713

1994

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The mechanism of water exchange in AmO2(H2O)5(2+) and in the isoelectronic UO2(H2O)5(+) and NpO2(H2O)5(2+) complexes as studied by quantum chemical methods

Journal of the American Chemical Society, 2004-06, Vol.126 (25), p.7766-7767

2004

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Effects of the first hydration sphere and the bulk solvent on the spectra of the f2 isoelectronic actinide compounds: U4+, NpO2+, and PUO22

Physical chemistry chemical physics : PCCP, 2010, Vol.12 (5), p.1116-1130

2010

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An Investigation of the Accuracy of Different DFT Functionals on the Water Exchange Reaction in Hydrated Uranyl(VI) in the Ground State and the First Excited State

Journal of chemical theory and computation, 2008-04, Vol.4 (4), p.569-577

2008

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New relativistic effective core potentials for heavy elements

Chemical physics, 1995-12, Vol.201 (2-3), p.357-362

1995

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A theoretical study of the chemisorption of molecular hydrogen on a seven atom gold cluster

Journal of molecular structure, 2001-06, Vol.567-568, p.137-143

2001

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Water Exchange Mechanism in the First Excited State of Hydrated Uranyl(VI)

Inorganic chemistry, 2009-12, Vol.48 (23), p.11310-11313

2009

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Spin-orbit configuration interaction study of the electronic structure of the 5f(2) manifold of U4+ and the 5f manifold of U5

The Journal of chemical physics, 2008-04, Vol.128 (15), p.154310

2008

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Some Quantum Chemical Aspects on Outer-Sphere Electron-Transfer Reactions: The U(V)/Fe(III)−U(VI)/Fe(II) System

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-07, Vol.110 (29), p.9025-9027

2006

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An ab Initio Theoretical Study of the Electronic Structure of UO2 + and [UO2(CO3)3]5

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-02, Vol.113 (8), p.1420-1428

2009

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On the combined use of discrete solvent models and continuum descriptions of solvent effects in ligand exchange reactions: a case study of the uranyl(VI) aquo ion

Theoretical chemistry accounts, 2009-11, Vol.124 (5-6), p.377-384

2009

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Chelate Effect and Thermodynamics of Metal Complex Formation in Solution: A Quantum Chemical Study

A mean-field spin-orbit method applicable to correlated wavefunctions

Ab Initio Study of the Mechanism for Photoinduced Yl-Oxygen Exchange in Uranyl(VI) in Acidic Aqueous Solution

Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry

Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods

A theoretical study of the fluoride exchange between UO2F+(aq) and UO22+(aq)

Ligand Field Effects in the Hydrated Divalent and Trivalent Metal Ions of the First and Second Transition Periods

Quantum chemical calculations of reduction potentials of AnO(2)(2+)/AnO(2)(+) (An = U, Np, Pu, Am) and Fe3+/Fe2+ couples

Spin–orbit coupling within a two-component density functional theory approach: theory, implementation and first applications

Actinide Chemistry in Solution, Quantum Chemical Methods and Models

On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f actinide species

Charge Transfer in Uranyl(VI) Halides [UO2X4]2− (X = F, Cl, Br, and I). A Quantum Chemical Study of the Absorption Spectra

On the efficiency of an effective Hamiltonian in spin-orbit CI calculations

On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f0 actinide species

Theoretical Study on Water-Exchange Reactions of the Divalent and Trivalent Metal Ions of the First Transition Period

The mechanism of water exchange in AmO2(H2O)5(2+) and in the isoelectronic UO2(H2O)5(+) and NpO2(H2O)5(2+) complexes as studied by quantum chemical methods

Effects of the first hydration sphere and the bulk solvent on the spectra of the f2 isoelectronic actinide compounds: U4+, NpO2+, and PUO22

An Investigation of the Accuracy of Different DFT Functionals on the Water Exchange Reaction in Hydrated Uranyl(VI) in the Ground State and the First Excited State

New relativistic effective core potentials for heavy elements

A theoretical study of the chemisorption of molecular hydrogen on a seven atom gold cluster

Water Exchange Mechanism in the First Excited State of Hydrated Uranyl(VI)

Spin-orbit configuration interaction study of the electronic structure of the 5f(2) manifold of U4+ and the 5f manifold of U5

Some Quantum Chemical Aspects on Outer-Sphere Electron-Transfer Reactions: The U(V)/Fe(III)−U(VI)/Fe(II) System

An ab Initio Theoretical Study of the Electronic Structure of UO2 + and [UO2(CO3)3]5

On the combined use of discrete solvent models and continuum descriptions of solvent effects in ligand exchange reactions: a case study of the uranyl(VI) aquo ion

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