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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2005/volume_109
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2005/volume_109/issue_23/m/print http://hub.abes.fr/acs/periodical/jpcafh/2005/volume_109/issue_23/m/web
Date Copyrighted	2005
Rights	Copyright © 2005 American Chemical Society
issue	23
Rights Holder	American Chemical Society
is Is Part Of of	Ligand-to-Diimine/Metal-to-Diimine Charge-Transfer Excited States of[Re(NCS)(CO)3(α-diimine)] (α-diimine = 2,2‘-bipyridine, di-iPr-N,N-1,4-diazabutadiene). ASpectroscopic and Computational Study The Visible Absorption Spectrum of OBrO, Investigated by Fourier TransformSpectroscopy The Influence of Solvation and Finite Temperatures on the Wittig Reaction: A TheoreticalStudy CIDEP of Micellized Radical Pairs in Low Magnetic Fields A Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime: Linear Polyenes Effect of the TBP and Water on the Complexation of Uranyl Nitrate and the Dissolution ofNitric Acid into Supercritical CO2. A Theoretical Study Atmospheric Chemistry of C3−C6 Cycloalkanecarbaldehydes Selective Measurement of Heteronuclear 1H−13C Dipolar Couplings in MotionallyHeterogeneous Semicrystalline Polymer Systems On the Convergence of Parallel Tempering Monte Carlo Simulations of LJ38 Broken Inter-C60 Bonds as the Cause of Magnetism in Polymeric C60: A Density FunctionalStudy Using C60 Dimers Time-Resolved Kinetic Studies on Quenching of HCF(ÃA‘‘) by Alkane and AlcoholMolecules A Multireference Configuration Interaction Investigation of the Excited-State EnergySurfaces of Fluoroethylene (C2H3F) A Three-Variable Model for the Explanation of the “Supercatalytic” Effect of HydrogenIon in the Chlorite−Tetrathionate Reaction Infrared Spectra and Structures of the OSc(N2), OScNN, and OScNN+ Complexes in SolidArgon Unexpected Effect of Charge Density of the Aromatic Guests on the Stability ofCalix[6]arene−Phenol Host−Guest Complexes Reactivity and Core-Ionization Energies in Conjugated Dienes. Carbon 1s PhotoelectronSpectroscopy of 1,3-Pentadiene Variation of the Resonant Transfer Rate When Passing from Nonadiabatic to AdiabaticElectron Transfer Marked Influences on the Adenine−Cytosine Base Pairs by Electron Attachment andIonization Experimental and Computational Study of the ZnnSn and ZnnSn+ Clusters Molecular Structures and Properties of the Complete Series of Bromophenols: DensityFunctional Theory Calculations C3H3+ Isomers: Temperature Dependencies of Production in the H3+ Reaction with Alleneand Loss by Dissociative Recombination with Electrons Probing the Watson−Crick, Wobble, and Sugar-Edge Hydrogen Bond Sites of Uracil andThymine Structural Transition from Icosahedra to Decahedra of Large Lennard-Jones Clusters Low-Field Optically Detected EPR Spectroscopy of Transient Photoinduced Radical Pairs Calculation of Electron Detachment Energies for Water Cluster Anions: An Appraisal ofElectronic Structure Methods, with Application to (H2O)20- and (H2O)24- Entropy changes in thedissociation of proton-bound complexes: A variational RRKMstudy Diketoacid HIV-1 Integrase Inhibitors: An Ab Initio Study Using MD Snapshots in ab Initio and DFT Calculations: OH Vibrations in the FirstHydration Shell around Li+(aq) Net and Multiplet CIDEP of the Observer Spin in Recombination of Radical-Biradical Pair Photodissociation Dynamics of Ethyltoluene and p-Fluoroethylbenzene at 193 and 248 nm Kinetics Study of the Photocleavage of (Coumarin-4-yl)methyl Esters Magnetic Field Induced Dipolar Couplings in the Pretransitional Region of a NematicLiquid Crystal Interior and Interfacial Aqueous Solvation of Benzene Dicarboxylate Dianions and TheirMethylated Analogues: A Combined Molecular Dynamics and Photoelectron SpectroscopyStudy Direct ab Initio Dynamics Study of the OH + HOCO Reaction Thermodynamic Properties of Molecular Borane Amines and the [BH4-][NH4+] Salt forChemical Hydrogen Storage Systems from ab Initio Electronic Structure Theory Exit Routes from the Transition State: Angular Momentum Constraints on the Formationof Products

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