Papers citing Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry
Structure and Spectra of UO2F2 and Its Hydrated Species
The Journal of Physical Chemistry A · 2001
Qi Wang, Russell M. Pitzer
Read original paper ↗ ·ChemInform Abstract: Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry.
ChemInform · 2001
Valérie Vallet, Ulf Wahlgren, Bernd Schimmelpfennig, Henry Moll, Zoltán Szabó, Ingmar Grenthe
Read original paper ↗ ·The Mechanism for Water Exchange in [UO2(H2O)5]2+ and [UO2(oxalate)2(H2O)]2-, as Studied by Quantum Chemical Methods
Journal of the American Chemical Society · 2001
Valérie Vallet, Ulf Wahlgren, Bernd Schimmelpfennig, Zoltán Szabó, Ingmar Grenthe
Read original paper ↗ ·17 Scandium, yttrium, the lanthanides and the actinides
Annual Reports Section A (Inorganic Chemistry) · 2002
S. A. Cotton
Read original paper ↗ ·Segmented contraction scheme for small-core lanthanide pseudopotential basis sets
Journal of Molecular Structure THEOCHEM · 2002
Xiaoyan Cao, Michael Dolg
Read original paper ↗ ·Rates and Mechanism of Fluoride and Water Exchange in UO2F53- and [UO2F4(H2O)]2- Studied by NMR Spectroscopy and Wave Function Based Methods
Inorganic Chemistry · 2002
Valérie Vallet, Ulf Wahlgren, Zoltán Szabó, Ingmar Grenthe
Read original paper ↗ ·Structure and Thermodynamics of Uranium(VI) Complexes in the Gas Phase: A Comparison of Experimental and ab Initio Data
The Journal of Physical Chemistry A · 2002
Timofei Privalov, Bernd Schimmelpfennig, Ulf Wahlgren, Ingmar Grenthe
Read original paper ↗ ·Reduction of Uranyl(VI) by Iron(II) in Solutions: An Ab Initio Study
The Journal of Physical Chemistry A · 2003
Timofei Privalov, Bernd Schimmelpfennig, Ulf Wahlgren, Ingmar Grenthe
Read original paper ↗ ·Grazing incidence XAFS spectroscopy of uranyl sorbed onto TiO2 rutile surfaces
New Journal of Chemistry · 2003
Christophe Den Auwer, Romuald Drot, E. Simoni, Steven D. Conradson, M. Gailhanou, J. Mustre de León
Read original paper ↗ ·Solution Chemistry of Uranyl Ion with Iminodiacetate and Oxydiacetate: A Combined NMR/EXAFS and Potentiometry/Calorimetry Study
Inorganic Chemistry · 2003
Jun Jiang, Joanna C. Renshaw, Mark J. Sarsfield, Francis R. Livens, David Collison, John Charnock, Harry Eccles
Read original paper ↗ ·Structure and Bonding in Solution of Dioxouranium(VI) Oxalate Complexes: Isomers and Intramolecular Ligand Exchange
Inorganic Chemistry · 2003
Valérie Vallet, Henry Moll, Ulf Wahlgren, Zoltán Szabó, Ingmar Grenthe
Read original paper ↗ ·Density Functional Investigation of Hydrated V(II) and V(III) Ions: Influence of the Second Coordination Sphere; Water Exchange Mechanism
The Journal of Physical Chemistry A · 2003
Meriem Benmelouka, Sabri Messaoudi, Éric Furet, Régis Gautier, Éric Le Fur, Jean‐Yves Pivan
Read original paper ↗ ·Uranyl Complexes with Diamide Ligands: A Quantum Mechanics Study of Chelating Properties in the Gas Phase
Inorganic Chemistry · 2003
Bernard Coupez, Georges Wipff
Read original paper ↗ ·Ab initio study on the structures of Th(IV) hydrate and its hydrolysis products in aqueous solution
Chemical Physics Letters · 2003
Satoru Tsushima, Tianxiao Yang, Yuji Mochizuki, Yasuharu Okamoto
Read original paper ↗ ·Uranyl and Strontium Salt Solvation in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation
Inorganic Chemistry · 2003
Alain Chaumont, Etienne Engler, Georges Wipff
Read original paper ↗ ·Relativistic Density Functional Study of the Dinuclear Uranyl Complex [(UO2)2(μ2‐OH)2Cl2(H2O)4] in Its Crystalline Environment
European Journal of Inorganic Chemistry · 2003
Florian Schlosser, Sven Krüger, Notker Rösch
Read original paper ↗ ·DFT Studies of Uranyl Acetate, Carbonate, and Malonate, Complexes in Solution
Inorganic Chemistry · 2003
Jordi Vázquez, Carles Bó, Josep Maria Poblet, Joan de Pablo, Jordi Bruno
Read original paper ↗ ·Mechanisms of Ligand Exchange Reactions, A Quantum Chemical Study of the Reaction UO22+(Aq) + HF(Aq) → UO2F+(Aq) + H+(Aq)
The Journal of Physical Chemistry A · 2003
Takashi Toraishi, Timofei Privalov, Bernd Schimmelpfennig, Ulf Wahlgren, Ingmar Grenthe
Read original paper ↗ ·Investigating Actinyl Oxo Cations by X‐ray Absorption Spectroscopy
European Journal of Inorganic Chemistry · 2003
Christophe Den Auwer, E. Simoni, Steven D. Conradson, Charles Madic
Read original paper ↗ ·QM/MM study of aqueous solvation of the uranyl fluoride [UO2F] complex
Journal of Computational Chemistry · 2003
Ivan Infante, Lucas Visscher
Read original paper ↗ ·18 Scandium, yttrium, the lanthanides and the actinides
Annual Reports Section A (Inorganic Chemistry) · 2004
S. A. Cotton
Read original paper ↗ ·Experimental and quantum chemical studies of structure and reaction mechanisms of dioxouranium( vi ) complexes in solution
Dalton Transactions · 2004
Valérie Vallet, Zoltán Szabó, Ingmar Grenthe
Read original paper ↗ ·Theoretical chemical contribution to the simulation of the LIII X-ray absorption edges of uranyl, neptunyl and osmyl hydrates and hydroxides
New Journal of Chemistry · 2004
Christophe Den Auwer, Dominique Guillaumont, Philippe Guilbaud, Steven D. Conradson, John J. Rehr, Alexi Ankudinov, E. Simoni
Read original paper ↗ ·Segmented contraction scheme for small-core actinide pseudopotential basis sets
Journal of Molecular Structure THEOCHEM · 2004
Xiaoyan Cao, Michael Dolg
Read original paper ↗ ·Intrinsic hydration of monopositive uranyl hydroxide, nitrate, and acetate cations
Journal of the American Society for Mass Spectrometry · 2004
Winnie Chien, Victor Anbalagan, Melvin E. Zandler, Michael J. Van Stipdonk, Dorothy A. Hanna, Garold L. Gresham, Gary S. Groenewold
Read original paper ↗ ·Role of Solvation in the Reduction of the Uranyl Dication by Water: A Density Functional Study
Inorganic Chemistry · 2004
Lyudmila V. Moskaleva, Sven Krüger, Andreas K. Spörl, Notker Rösch
Read original paper ↗ ·Electron Transfer in Uranyl(VI)−Uranyl(V) Complexes in Solution
Journal of the American Chemical Society · 2004
Timofei Privalov, Peter Macák, Bernd Schimmelpfennig, Emmanuel Fromager, Ingmar Grenthe, Ulf Wahlgren
Read original paper ↗ ·Synthesis, Structure, and Solution Dynamics of UO22+−Hydroxy Ketone Compounds [UO2(ma)2(H2O)] and [UO2(dpp)(Hdpp)2(H2O)]ClO4 [ma = 3-Hydroxy-2-methyl-4-pyrone, Hdpp = 3-Hydroxy-1,2-dimethyl-4(1H)-pyridone]
Inorganic Chemistry · 2004
Chryssoula Drouza, V. Gramlich, Michael P. Sigalas, Ioannis Pashalidis, Anastasios D. Keramidas
Read original paper ↗ ·Uranyl Complexation in Fluorinated Acids (HF, HBF4, HPF6, HTf2N): A Combined Experimental and Theoretical Study
Inorganic Chemistry · 2005
C. Gaillard, Antoine El Azzi, Isabelle Billard, Hélène Bolvin, Christoph Hennig
Read original paper ↗ ·Theoretical Investigations of Uranyl−Ligand Bonding: Four- and Five-Coordinate Uranyl Cyanide, Isocyanide, Carbonyl, and Hydroxide Complexes
Inorganic Chemistry · 2005
Jason Louis Sonnenberg, P. Jeffrey Hay, Richard Luis Martin, Bruce E. Bursten
Read original paper ↗ ·Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution
The Journal of Physical Chemistry A · 2005
Peter Macák, Emmanuel Fromager, Timofei Privalov, Bernd Schimmelpfennig, Ingmar Grenthe, Ulf Wahlgren
Read original paper ↗ ·Spin−Orbit Effects in Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution
The Journal of Physical Chemistry A · 2005
Emmanuel Fromager, Valérie Vallet, Bernd Schimmelpfennig, Peter Macák, Timofei Privalov, Ulf Wahlgren
Read original paper ↗ ·Comparative EXAFS Investigation of Uranium(VI) and -(IV) Aquo Chloro Complexes in Solution Using a Newly Developed Spectroelectrochemical Cell
Inorganic Chemistry · 2005
Christoph Hennig, J. Tutschku, A. Roßberg, G. Bernhard, Andreas C. Scheinost
Read original paper ↗ ·The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study
Journal of the American Chemical Society · 2005
Daniel Hagberg, Gunnar Karlström, Björn Olof Roos, Laura Gagliardi
Read original paper ↗ ·A theoretical study on molecular structure of Eu(III)-salicylate complexes in aqueous system
Journal of Molecular Structure THEOCHEM · 2005
Takashi Toraishi, Shinya Nagasaki, Satoru Tanaka
Read original paper ↗ ·A theoretical study of the fluoride exchange between UO2F+(aq) and UO22+(aq)
Dalton Transactions · 2006
Peter Macák, Satoru Tsushima, Ulf Wahlgren, Ingmar Grenthe
Read original paper ↗ ·Density functional theory investigation of the geometric and electronic structures of [UO 2 (H 2 O) m (OH) n ] 2−n (n + m = 5)
Dalton Transactions · 2006
Kieran I. M. Ingram, L.J.L. Haller, Nikolas Kaltsoyannis
Read original paper ↗ ·Solution coordination chemistry of actinides: Thermodynamics, structure and reaction mechanisms
Coordination Chemistry Reviews · 2006
Zoltán Szabó, Takashi Toraishi, Valérie Vallet, Ingmar Grenthe
Read original paper ↗ ·Systematic DFT Study of Gas Phase and Solvated Uranyl and Neptunyl Complexes [AnO2X4]n (An = U, Np; X = F, Cl, OH, n = −2; X = H2O, n = +2)
Inorganic Chemistry · 2006
Maite Garcı́a-Hernández, Christa Willnauer, Sven Krüger, Lyudmila V. Moskaleva, Notker Rösch
Read original paper ↗ ·Actinide Chemistry in Solution, Quantum Chemical Methods and Models
Theoretical Chemistry Accounts · 2006
Valérie Vallet, Peter Macák, Ulf Wahlgren, Ingmar Grenthe
Read original paper ↗ ·A Density Functional Study of Uranyl Monocarboxylates
Inorganic Chemistry · 2006
Florian Schlosser, Sven Krüger, Notker Rösch
Read original paper ↗ ·Relativistic energy-consistent ab initio pseudopotentials as tools for quantum chemical investigations of actinide systems
Coordination Chemistry Reviews · 2006
Xiaofei Cao, Michael Dolg
Read original paper ↗ ·Vibrational Spectroscopy of Mass-Selected [UO2(ligand)n]2+Complexes in the Gas Phase: Comparison with Theory
Journal of the American Chemical Society · 2006
Gary S. Groenewold, Anita K. Gianotto, Kevin C. Cossel, Michael J. Van Stipdonk, David T. Moore, Nick C. Polfer, Jos Oomens, Wibe Albert de Jong, Lucas Visscher
Read original paper ↗ ·A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2− complex ion
Journal of Computational Chemistry · 2006
Ivan Infante, Bas van Stralen, Lucas Visscher
Read original paper ↗ ·Speciation of the Curium(III) Ion in Aqueous Solution: A Combined Study by Quantum Chemistry and Molecular Dynamics Simulation
Inorganic Chemistry · 2006
Yang, Bruce E. Bursten
Read original paper ↗ ·Quantum Chemical Calculations of Reduction Potentials of AnO22+/AnO2+ (An = U, Np, Pu, Am) and Fe3+/Fe2+ Couples
The Journal of Physical Chemistry A · 2006
Satoru Tsushima, Ulf Wahlgren, Ingmar Grenthe
Read original paper ↗ ·Theoretical Study on Molecular Property of Protactinium(V) and Uranium(VI) Oxocations: Why Does Protactinium(V) Form Monooxo Cations in Aqueous Solution?
The Journal of Physical Chemistry A · 2006
Takashi Toraishi, Takao Tsuneda, Satoru Tanaka
Read original paper ↗ ·EFFECTS OF pH ON DU INTAKE AND REMOVAL BY CBMIDA AND EHBP
Health Physics · 2006
Satoshi Fukuda, 瑞代 池田, Mariko Nakamura, Xueming Yan, Yuyuan Xie
Read original paper ↗ ·INVESTIGATION OF URANIUM AND VARIOUS LIGAND COMPLEXES IN THE GAS PHASE USING ELECTROSPRAY IONIZATION ION TRAP MASS SPECTROMETRY
Holmes Museum Of Anthropology (Wichita State University) · 2007
Wen-Fang Winnie Chien
Read original paper ↗ ·Trransition Metal‐ and Actinide‐Containing Systems Studied with Multiconfigurational Quantum Chemical Methods
Reviews in computational chemistry · 2007
Laura Gagliardi
Read original paper ↗ ·