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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2003/volume_107
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2003/volume_107/issue_38/m/print http://hub.abes.fr/acs/periodical/jpcafh/2003/volume_107/issue_38/m/web
Date Copyrighted	2003
Rights	Copyright © 2003 American Chemical Society
issue	38
Rights Holder	American Chemical Society
is Is Part Of of	Laser Photoelectron Spectroscopy and Dynamics of S1p-Fluorotoluene Theoretical Investigations into the Structural and Electronic Influences on the HydrogenBonding in Doped Polyaniline An Ab Initio Study of the Potential Energy Surface of the Reaction CHCl2+ + H2 andComparison with Experimental Data Theoretical Study of the CH4·(H2O)2 and CH4. H5O2+ Complexes. Three-Hydrogen-AtomsInteraction Local Orbitals for the Truncation of Inactive Space: Application to Magnetic Systems The Usefulness of Density Functional Theory To Describe the Tautomeric Equilibrium of4,6-Dimethyl-2-mercaptopyrimidine in Solution Evaluation of Hydration Enthalpies of Monatomic Cations by Considering BothLong-Range and Short-Range Interactions Theoretical Study of NCO and RCCH (R = H, CH3, F, Cl, CN) [3 + 2] CycloadditionReactions Ionization Dynamics of trans-Formanilide−H2O Complexes: A Direct ab Initio DynamicsStudy Direct Determination of Kinetic Rates from Single-Molecule Photon Arrival TrajectoriesUsing Hidden Markov Models Theoretical Prediction of the Co−C Bond Strength in Cobalamins Infrared Photodissociation Spectroscopy of Mass-Selected Al+(CO2)n and Al+(CO2)nArClusters Generalized Graph Matrix, Graph Geometry, Quantum Chemistry, and OptimalDescription of Physicochemical Properties Characterization of the Giant Transient Dipole Generated by Photoinduced ElectronTransfer in a Carotene−Porphyrin−Fullerene Molecular Triad Modeling Kinetic Shifts and Competition in Threshold Collision-Induced Dissociation. CaseStudy: n-Butylbenzene Cation Dissociation Matrix Isolation of Electron Bombarded Gases Containing Fe(CO)5: An FTIR AbsorptionStudy of Neutral and Anion Decomposition Products A Direct Classical Trajectory Study of HCl Elimination from the 193 nm Photodissociationof Vinyl Chloride Transferability of Atomic Volumes and Charges in the Peptide Bond Region in the SolidState Electric Polarization of Dilute Polar Solutions: Revised Treatment for ArbitraryShaped Molecules Ab Initio Study of Spectral and Thermochemical Properties of 1H-Phospholes Modeling the Organic Nitrate Yields in the Reaction of Alkyl Peroxy Radicals with NitricOxide. 2. Reaction Simulations Three-Fragment Counterpoise Correction of Potential Energy Curves for Proton-TransferReactions Spectroscopic Studies of the S0−S1 Transition of Substituted 1-Aminonaphthalenes in aSupersonic Jet Dynamics of Chemical and Charge-Transfer Reactions of Molecular Dications. IV. ProtonTransfer and Reactions of Dication Isomers in the CHCl2+ + D2 System Theoretical Investigation of the Electronic States of Calcium Carbide, CaC Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and ofElectron Delocalization Accurate 13C and 15N Chemical Shift and 14N Quadrupolar Coupling Constant Calculationsin Amino Acid Crystals: Zwitterionic, Hydrogen-Bonded Systems Mercury and Reactive Halogens: The Thermochemistry of Hg + {Cl2, Br2, BrCl, ClO, andBrO} Dynamics of Solvation of the Fluorescent State of Some Electron Donor−AcceptorMolecules in Room Temperature Ionic Liquids, [BMIM][(CF3SO2)2N] and[EMIM][(CF3SO2)2N] Mass-Selected Ion Mobility Studies of the Isomerization of the Benzene Radical Cation andBinding Energy of the Benzene Dimer Cation. Separation of Isomeric Ions by DimerFormation Parallel-Tempering Monte Carlo Study of (H2O)n =6-9 Evaluation of the Analogy between Exceptions to the Generalized Maximum HardnessPrinciple for Non-Totally-Symmetric Vibrations and the Pseudo-Jahn−Teller Effect A Quantum-Chemistry-Based Potential for a Poly(ester urethane) Modeling the Organic Nitrate Yields in the Reaction of Alkyl Peroxy Radicals with NitricOxide. 1. Electronic Structure Calculations and Thermochemistry Structure of Solvated Fe(CO)5: FTIR Measurements and Density FunctionalTheory Calculations Controlling the Extent of Diradical Character by Utilizing Neighboring Group Interactions 1,3-Cycloaddition of Ozone to Ethylene, Benzene, and Phenol: A Comparative ab InitioStudy One-Electron Oxidation and Reduction of Different Tautomeric Forms of Azo Dyes: APulse Radiolysis Study Radiolytic Reactions of Monochloramine in Aqueous Solutions Solvated Ion Evaporation from Charged Water Nanodroplets Investigating the Dynamics of Carbanion Protonation by Means of Laser Flash ElectronPhotoinjection from an Electrode

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