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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112/issue_17/m/print http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112/issue_17/m/web
Date Copyrighted	2008
Rights	Copyright © 2008 American Chemical Society Copyright © 2008 by the American Chemical Society
issue	17
Rights Holder	American Chemical Society by the American Chemical Society
is Is Part Of of	Resonant Vibrational Excitation and De-Excitation of N2(v) by Low-Energy Electrons A Crossed Beam and Ab Initio Study of the Reaction of Atomic Boron with Ethylene Calculating Geochemical Reaction Pathways - Exploration of the Inner-Sphere WaterExchange Mechanism in Al(H2O)63+(aq) + nH2O with ab Initio Calculations and MolecularDynamics First Reported Correlation between the Calculated Gas-Phase Proton Macroaffinities ofSome Metal Complexes with Their Measured Formation Constants in Solution: Zn(II)Complexes of a Series of Tripodal Aliphatic Tetraamines Velocity Map Imaging of Dissociative Ionization and Coulomb Explosion of CH3I Inducedby a Femtosecond Laser Photoinduced Triplet−Triplet Energy Transfer via the 2-Ureido-4[1H]-pyrimidinoneSelf-Complementary Quadruple Hydrogen-Bonded Module The Destruction of Atmospheric Pressure Propane and Propene Using a Surface DischargePlasma Reactor Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies andGeometries of Low-Lying Isomers of Water Hexamers Two-Photon Excitation Fluorescence Correlation Spectroscopy of Diffusion forGaussian−Lorentzian Volumes Assignments of Normally Unoccupied Orbitals to the Temporary Negative Ion States ofSeveral Lanthanide NMR Shift Reagents and Comments on Resonance Involvement inElectron Circular Dichroism Photochemical Upconversion Approach to Broad-Band Visible Light Generation Control of Molecular Fragmentation Using Shaped Femtosecond Pulses Tubular Aggregates of Cyclic Oligothiophenes. A Theoretical Study Multiconfigurational g Tensor Calculations as a Probe for the Covalency of theCopper−Ligand Bonds in Copper(II) Complexes: [CuCl4]2-, [Cu(NH3)4]2+, andPlastocyanin Spectroscopic Study of Shock-Induced Decomposition in Ammonium Perchlorate SingleCrystals Excited-State Dynamics of Nitroperylene in Solution: Solvent andExcitation Wavelength Dependence Regulating Function of Methyl Group in Strength of CH···O Hydrogen Bond: AHigh-Level Ab Initio Study Evolution of the Bipolaronic Structure in Going From One- to Two-Dimensional π ModelSystems Evaluation of Data for Atmospheric Models: Master Equation/RRKM Calculations on theCombination Reaction, BrO + NO2 → BrONO2, a Conundrum Experimental Determination of Conformational Isomerization Energy Thresholds inSerotonin Evaluation of the Enthalpy of Formation, Proton Affinity, and Gas-Phase Basicity ofγ-Butyrolactone and 2-Pyrrolidinone by Isodesmic Reactions Heterogeneous Ice Nucleation in Aqueous Solutions: the Role of Water Activity Evaporation Rates and Vapor Pressures of the Even-Numbered C8−C18 MonocarboxylicAcids Low-Lying Electronic States and Dissociation Energies of the Monochlorides of Cr, Mn, Fe,Co, and Ni Complexes Pairing Hypohalous Acids with Nitrosyl Hydride. Blue Shift of a NH Bond ThatIs Uninvolved in a H-Bond Combined Electron Magnetic Resonance and Density Functional Theory Study of 10 KX-Irradiated β-d-Fructose Single Crystals Stress Dependence of Paramagnetic Point Defects in Amorphous Silicon Oxide Quantum Calculation of Ro-vibrational States: Methodology and DOCl Application Results Are There π* Shape Resonances in Electron Scattering from Phosphate Groups? Untangling the Excited States of DR1 in Solution: An Experimental and Theoretical Study Theoretical Study of the Decomposition Reactions in Substituted Nitrobenzenes On the Nonsingle-Site Character of Bis(2-Dimethylsilyl-indenyl)zirconium(IV) Dichloride/MAO and Bis(2-Trimethylsilyl-indenyl)zirconium(IV) Dichloride/MAO: Polymerization Characteristics and Mechanistic Implications Theoretical Study on Low-Lying Electronic States of NiH2 Interaction in the Ternary Complexes of HCl−Methanol−X, X = H2O or NH3: Ab InitioCalculations and On-the-Fly Molecular Dynamics Coupled-Cluster Study of Isomers of H2SO2 Photochemistry of Naphthalimide Photoacid Generators Prediction of Vibrational Frequencies of UO22+ at the CCSD(T) Level Thermochemical and Kinetic Study of the Carbocation Ring Contraction of Cyclohexyliumto Methylcyclopentylium Origin of the X−Hal (Hal = Cl, Br) Bond-Length Change in the Halogen-BondedComplexes Ground- and Excited-State Infrared Spectra of an Azacrown-Substituted [(bpy)Re(CO)3L]+Complex: Structure and Bonding in Ground and Excited States and Effects ofBa2+ Binding Magnetic Field Effect on Photoinduced Electron Transfer between [Cu(phen)2]2+ and DNA π-Electron Partitions, Signatures, and Clar Structures of Selected Benzenoid Hydrocarbons Far-Infrared Band Strengths in the Water Dimer: Experiments and Calculations Structure−Energy Relationships in Unsaturated Esters of Carboxylic Acids.Thermochemical Measurements and ab Initio Calculations An Understanding of the Electrophilic/Nucleophilic Behavior of Electro-Deficient2,3-Disubstituted 1,3-Butadienes in Polar Diels−Alder Reactions. A Density FunctionalTheory Study Revised Explanation of the pH Oscillations in the Iodate−Thiosulfate−Sulfite System Theoretical Investigation of the Magnetic Interactions of Ni9 Complexes [CpNi(diselenolene)] Neutral Radical Complexes: Electron Paramagnetic Resonance andDensity Functional Theory Investigations

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