Water OH Bond Activation by Gas-Phase Plutonium Atoms: Reaction Mechanisms and Ab Initio Molecular Dynamics Study

An icosahedral Ta122+ cluster with spherical aromaticity

(2014) Jiguang Du et al.   DALTON TRANSACTIONS

Gas-phase water activation by Th atom: Reaction mechanisms and topological analysis

(2014) Peng Li et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†

(2013) Sébastien Canneaux et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density Functional Theory Calculations of the Redox Potentials of Actinide(VI)/Actinide(V) Couple in Water

(2013) Helen M. Steele et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

(2013) Tian Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Methane Dehydrogenation by Niobium Ions: A First-Principles Study of the Gas-Phase Catalytic Reactions

(2013) K. J. de Almeida et al.   ORGANOMETALLICS

Gas-Phase Uranyl, Neptunyl, and Plutonyl: Hydration and Oxidation Studied by Experiment and Theory

(2012) Daniel Rios et al.   INORGANIC CHEMISTRY

Rate coefficients of the CF3CHFCF3+ H → CF3CFCF3+ H2reaction at different temperatures calculated by transition state theory withab initioand DFT reaction paths

(2012) Maggie Ng et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the Origins of Faster Oxo Exchange for Uranyl(V) versus Plutonyl(V)

(2012) Daniel Rios et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies

(2012) Aude Marjolin et al.   THEORETICAL CHEMISTRY ACCOUNTS

Mechanisms of Reductive Eliminations in Square Planar Pd(II) Complexes: Nature of Eliminated Bonds and Role oftransInfluence

(2011) P. K. Sajith et al.   INORGANIC CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab Initio Molecular Dynamics Study of the Reaction between Th+and H2O†

(2010) Jia Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Metal−Metal and Metal−Ligand Bonding at a QTAIM Catastrophe: A Combined Experimental and Theoretical Charge Density Study on the Alkylidyne Cluster Fe3(μ-H)(μ-COMe)(CO)10

(2010) Louis J. Farrugia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dehydrogenation of Methane by Gas-Phase Th, Th+, and Th2+: Theoretical Insights into Actinide Chemistry

(2010) K. J. de Almeida et al.   ORGANOMETALLICS

Synthesis, crystal, molecular and electronic structures of thiocyanate ruthenium complexes with pyridine and its derivatives as ligands

(2010) J.G. Małecki   POLYHEDRON

Activation of Ethane C−H and C−C Bonds by Gas Phase Th+and U+: A Theoretical Study†

(2009) E. Di Santo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Methane C−H Bond Activation by Gas-Phase Th+and U+: Reaction Mechanisms and Bonding Analysis

(2009) Emanuela Di Santo et al.   ORGANOMETALLICS

Reactions of Uranium Atoms with Ammonia: Infrared Spectra and Quasi-Relativistic Calculations of the U:NH3, H2NUH, and HNUH2Complexes

(2008) Xuefeng Wang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mechanistic Aspects of the Reaction of Th+and Th2+with Water in the Gas Phase

(2008) Gloria Mazzone et al.   INORGANIC CHEMISTRY

Dissociation of Acetone Radical Cation (CH3COCH3+·→ CH3CO++ CH3·): An Ab Initio Direct Classical Trajectory Study of the Energy Dependence of the Branching Ratio†

(2008) Jia Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Topological Analysis of the Reaction of Uranium Ions (U+, U2+) with N2O in the Gas Phase†

(2008) Mohammad Esmail Alikhani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rate Constant Rules for the Automated Generation of Gas-Phase Reaction Mechanisms†

(2008) Hans-Heinrich Carstensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interaction of uranyl ion with few molecules of water: thought (computational) scenarios with hydrogen bonding motif

(2008) Victor Ya. Antonchenko et al.   THEORETICAL CHEMISTRY ACCOUNTS