Insights into Uranyl Chemistry from Molecular Dynamics Simulations

Stability and Instability of the Isoelectronic UO22+and PaO2+Actinyl Oxo-Cations in Aqueous Solution from Density Functional Theory Based Molecular Dynamics

(2011) Riccardo Spezia et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational modeling of actinide materials and complexes

(2011) Per Söderlind et al.   MRS BULLETIN

On the Mechanism of Oxygen Exchange Between Uranyl(VI) Oxygen and Water in Strongly Alkaline Solution as Studied by17O NMR Magnetization Transfer

(2010) Zoltán Szabó et al.   INORGANIC CHEMISTRY

Competitive Complexation of Nitrates and Chlorides to Uranyl in a Room Temperature Ionic Liquid

(2010) C. Gaillard et al.   INORGANIC CHEMISTRY

Oxygen Exchange in Uranyl Hydroxide via Two “Nonclassical” Ions

(2010) Michael Bühl et al.   INORGANIC CHEMISTRY

Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution

(2010) Michael Bühl et al.   INORGANIC CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent

(2010) Florent Réal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density-functional computation of 99Tc NMR chemical shifts

(2010) Michael Bühl et al.   MAGNETIC RESONANCE IN CHEMISTRY

Uranyl oxo activation and functionalization by metal cation coordination

(2010) Polly L. Arnold et al.   Nature Chemistry

Structure and dynamics of the UO+2 ion in aqueous solution: an ab initio QMCF-MD study

(2010) Robert J. Frick et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical Actinide Molecular Science

(2009) Georg Schreckenbach et al.   ACCOUNTS OF CHEMICAL RESEARCH

Structure and stability of aquotetrafluorouranyl(VI) in the solid state — Density functional study of [UO2F4(H2O)][NMe4]2·2H2O,

(2009) Michael Bühl   CANADIAN JOURNAL OF CHEMISTRY

Pentavalent uranyl complexes

(2009) Polly L. Arnold et al.   COORDINATION CHEMISTRY REVIEWS

Oxo ligand functionalization in the uranyl ion (UO22+)

(2009) Skye Fortier et al.   COORDINATION CHEMISTRY REVIEWS

Effect of Counterions on the Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study

(2009) Michael Bühl et al.   INORGANIC CHEMISTRY

Structure and Dynamics of the UO22+Ion in Aqueous Solution: An Ab Initio QMCF MD Study†

(2009) Robert J. Frick et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interfacial Complex Formation in Uranyl Extraction by Tributyl Phosphate in Dodecane Diluent: A Molecular Dynamics Study

(2009) Xianggui Ye et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations of the Structure and Thermodynamics of Carrier-Assisted Uranyl Ion Extraction

(2009) Manori Jayasinghe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Which density functional should be used to study actinyl complexes?

(2009) Jonathan P. Austin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional study of aqueous uranyl(VI) fluoride complexes

(2008) Michael Bühl et al.   CHEMICAL PHYSICS LETTERS

Crown Ether Inclusion Complexes of the Early Actinide Elements, [AnO2(18-crown-6)]n+, An = U, Np, Pu andn= 1, 2: A Relativistic Density Functional Study

(2008) Grigory A. Shamov et al.   INORGANIC CHEMISTRY

Equatorial and apical solvent shells of the UO22+ ion

(2008) Patrick Nichols et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Pernilla Wåhlin et al.   Journal of Chemical Theory and Computation

Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

(2008) Michael Bühl et al.   Journal of Chemical Theory and Computation

Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution

(2008) Michael Bühl et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Chloride Complexation by Uranyl in a Room Temperature Ionic Liquid. A Computational Study

(2008) Alain Chaumont et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Study of the Oxygen Exchange in Uranyl Hydroxide. An Old Riddle Solved?

(2008) Grigory A. Shamov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computer Simulation of Uranyl Uptake by the Rough Lipopolysaccharide Membrane ofPseudomonas aeruginosa

(2007) Roberto D. Lins et al.   BIOMACROMOLECULES

Recent advances in organothorium and organouranium catalysis

(2007) Tamer Andrea et al.   CHEMICAL SOCIETY REVIEWS