相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Uranyl-Glycine-Water Complexes in Solution: Comprehensive Computational Modeling of Coordination Geometries, Stabilization Energies, and Luminescence Properties
Jing Su et al.
INORGANIC CHEMISTRY (2011)
Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution
Michael Buehl et al.
INORGANIC CHEMISTRY (2011)
QM and QM/MM Studies of Uranyl Fluorides in the Gas and Aqueous Phases and in the Hydrophobic Cavities of Tetrabrachion
Samuel O. Odoh et al.
INORGANIC CHEMISTRY (2011)
Theoretical Study of the Luminescent States and Electronic Spectra of UO2Cl2 in an Argon Matrix
Jing Su et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Excited States and Absorption Spectra of UF6: A RASPT2 Theoretical Study with Spin-Orbit Coupling
Fan Wei et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2010)
Vibrational spectra of discrete UO22+ halide complexes in the gas phase
Gary S. Groenewold et al.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2010)
Photoelectron Imaging and Spectroscopy of MI2- (M = Cs, Cu, Au): Evolution from Ionic to Covalent Bonding
Yi-Lei Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Charge Transfer in Uranyl(VI) Halides [UO2X4]2- (X = F, Cl, Br, and I). A Quantum Chemical Study of the Absorption Spectra
Fernando Ruiperez et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Theoretical Investigations of Geometry, Electronic Structure and Stability of UO6: Octahedral Uranium Hexoxide and Its Isomers
Hai Xiao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Vibrationally Resolved Photoelectron Spectroscopy of Di-Gold Carbonyl Clusters Au2(CO)n- (n=1-3): Experiment and Theory
Yi-Lei Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Variable Denticity in Carboxylate Binding to the Uranyl Coordination Complexes
Gary. S. Groenewold et al.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2010)
Photoelectron Spectroscopy of Multiply Charged Anions
Xue-Bin Wang et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2009)
Structure and stability of aquotetrafluorouranyl(VI) in the solid state - Density functional study of [UO2F4(H2O)][NMe4]2•2H2O1,2
Michael Buehl
CANADIAN JOURNAL OF CHEMISTRY (2009)
Density functional study of aqueous uranyl(VI) fluoride complexes
Michael Buehl et al.
CHEMICAL PHYSICS LETTERS (2009)
Effect of Temperature on the Complexation of Uranium(VI) with Fluoride in Aqueous Solutions
Guoxin Tian et al.
INORGANIC CHEMISTRY (2009)
Effect of Counterions on the Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study
Michael Buehl et al.
INORGANIC CHEMISTRY (2009)
Evidence of Significant Covalent Bonding in Au(CN)2-
Xue-Bin Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Infrared spectroscopy of dioxouranium(V) complexes with solvent molecules: Effect of reduction
Gary S. Groenewold et al.
CHEMPHYSCHEM (2008)
Vibrational spectroscopy of anionic nitrate complexes of UO22+ and Eu3+ isolated in the gas phase
G. S. Groenewold et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Electrospray ionization of uranyl-citrate complexes: Adduct formation and ion-molecule reactions in 3D ion trap and ion cyclotron resonance trapping instruments
Arpad Somogyi et al.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2007)
Uranyl coordination in ionic liquids:: The competition between ionic liquid anions, uranyl counterions, and Cl- anions investigated by extended X-ray absorption fine structure and UV-visible spectroscopies and molecular dynamics simulations
C. Gaillard et al.
INORGANIC CHEMISTRY (2007)
Electronic structure and bonding in actinyl ions and their analogs
Robert G. Denning
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Free tetra- and hexa-coordinated platinum-cyanide dianions, Pt(CN)42- and Pt(CN)62- :: A combined photodetachment photoelectron spectroscopic and theoretical study
Xue-Bin Wang et al.
CHEMICAL PHYSICS (2006)
Vibrational spectroscopy of mass-selected [UO2(ligand)n]2+ complexes in the gas phase:: Comparison with theory
GS Groenewold et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
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)
M García-Hernández et al.
INORGANIC CHEMISTRY (2006)
Gas-phase uranyl-nitrile complex ions
MJ Van Stipdonk et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Observation of weak C-H center dot center dot center dot O hydrogen bonding to unactivated alkanes
XB Wang et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
QM/MM study of aqueous solvation of the uranyl fluoride [UO2F2-4] complex
I Infante et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Gas-phase complexes containing the uranyl ion and acetone
MJ Van Stipdonk et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Production and collision-induced dissociation of gas-phase, water- and alcohol-coordinated uranyl complexes containing halide or perchlorate anions
V Anbalagan et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2004)
Mechanisms of ligand exchange reactions, A quantum chemical study of the reaction UO22+(Aq)+HF(Aq) → UO2F+(Aq)+H+(Aq)
T Toraishi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Speciation and coordination chemistry of uranyl(VI)-citrate complexes in aqueous solution
SP Pasilis et al.
INORGANIC CHEMISTRY (2003)
Optimized slater-type basis sets for the elements 1-118
E Van Lenthe et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Structure and bonding in solution of dioxouranium(VI) oxalate complexes:: Isomers and intramolecular ligand exchange
V Vallet et al.
INORGANIC CHEMISTRY (2003)
Elucidation of the collision induced dissociation pathways of water and alcohol coordinated complexes containing the uranyl cation
M Van Stipdonk et al.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2003)
Rates and mechanism of fluoride and water exchange in UO2F53- and [UO2F4(H2O)]2- studied by NMR spectroscopy and wave function based methods
V Vallet et al.
INORGANIC CHEMISTRY (2002)
Probing solution-phase species and chemistry in the gas phase
XB Wang et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2002)
Bulk-like features in the photoemission spectra of hydrated doubly charged anion clusters
XB Wang et al.
SCIENCE (2001)
Ab initio study of bonding trends for f0 actinide oxyfluoride species
M Straka et al.
THEORETICAL CHEMISTRY ACCOUNTS (2001)
Chemistry with ADF
G te Velde et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Solvent effects on uranium(VI) fluoride and hydroxide complexes studied by EXAFS and quantum chemistry
V Vallet et al.
INORGANIC CHEMISTRY (2001)
Electronic instability of isolated SO42- and its solvation stabilization
XB Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Speciation of uranium by electrospray ionization mass spectrometry: Comparison with time-resolved laser-induced fluorescence
C Moulin et al.
APPLIED SPECTROSCOPY (2000)
Probing free multiply charged anions using photodetachment photoelectron spectroscopy
LS Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)