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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_48/m/print http://hub.abes.fr/acs/periodical/jpcafh/2003/volume_107/issue_48/m/web
Date Copyrighted	2003
Rights	Copyright © 2003 American Chemical Society
issue	48
Rights Holder	American Chemical Society
is Is Part Of of	Photoinduced Electron Transfer in Bianthryl and Cyanobianthryl in Solution: The Case fora High-Frequency Intramolecular Reaction Coordinate Direct ab Initio Dynamics Study of the Reaction of the Hydrogen Atom withFormyl Chloride Dynamics of CHFClBr and CDFClBr Inside a Thiomethylated Cryptophane, Studied by19F−H CSA-DD Cross-Correlated Relaxation and 2H Quadrupolar RelaxationMeasurements Correlation of the Vibrational Spectra of Isotopomers: Theory and Application Kinetics of CCN Radical Reactions with a Series of Normal Alkanes Chemical Reactivity Profiles of Two Selected Polychlorinated Biphenyls Hydrogen and Oxygen Adsorption on Rhn (n = 1−6) Clusters Aromaticity vs Stoichiometry Addition Reactions of 1D and 3P Atomic Oxygen with Acetylene. Potential Energy Surfacesand Stability of the Primary Products. Is Oxirene Only a Triplet Molecule? A TheoreticalStudy A Nonparametrized Ab Initio Determination of the Heat of Formation of Hydroxylamine,NH2OH Effects of Temperature and Ionic Strength on the Rate and Equilibrium Constants for theReaction I•aq + I-aq ↔ I2•-aq Guided Ion Beam and Ab Initio Studies of Platinum Chloride Cations Effects of Hydrogen Bonding on the Acidity of Uracil Valence Bond Formulations of the Identity Hydrogen Abstraction Reaction, X• + H−X‘ →X−H + X‘•, with Reactantlike and Productlike Complexes Solvated Succinate Dianion: Structures, Electron Binding Energies, and Dyson Orbitals Prediction of Solvent Effects on Vibrational Absorption Intensities and Raman Activities inSolution within the Polarizable Continuum Model: A Study on Push−Pull Molecules Improved Formulas for the Calculation of the Electrostatic Contribution to theIntermolecular Interaction Energy from Multipolar Expansion of the ElectronicDistribution Time-Dependent Raman Analysis of Metal-to-Ligand Charge Transfer Excited States: Application to Radiative and NonRadiative Decay Computational Study of Aluminum Chloride Activation for Toluene Chlorination Interactions between Neutral Molecules and Ca2+: An Assessment of TheoreticalProcedures Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the“Near Spectroscopic Accuracy”: CO Interaction with Cu+/MFI Cooperativity in Amide Hydrogen Bonding Chains. Relation between Energy, Position, andH-Bond Chain Length in Peptide and Protein Folding Models Fluctuation-Dissipation Theorem for Chemical Reactions near a Critical Point Chemistry in Stringland: One-Dimensional Complexes of Main-Group Metal Ions with theLigands NC2nX (X = N, CH; n = 0, 1, 2, 3) Structure and Dynamics of the Cd2+ Ion in Aqueous Solution: Ab Initio QM/MMMolecular Dynamics Simulation Spectroscopic Studies of Model Carbonyl Compounds in CO2: Evidence for CooperativeC−H···O Interactions Photophysics of Some Disubstituted Indoles and Their Involvements in PhotoinducedElectron Transfer Reactions Stockholders Charge Partitioning Technique. A Reliable Electron Population AnalysisScheme to Predict Intramolecular Reactivity Sequence Structure and Thermodynamics of the Tin Dichloride DimerA Computational Study The Spectroscopic Consequences of C−H···π H-Bonding: C6H6−(C4H2)n Clusters with n =1 and 2 Kinetics of the Reaction of the CCl2 Biradical with Molecular Chlorine In Pursuit of the Elusive Bond-Stretch Isomers by ab Initio MethodsBenzocyclobutene,Benzo[1,2:4,5]dicyclobutadiene, and Some Related Substituted Systems Thiophosgene, A Molecule Tailor-Made for Testing Fundamental Theoretical Concepts ofRadiationless Transitions: Intramolecular Dynamics of S1 Cl2CS Is the Cation/π Interaction in Alkaline-Earth-Metal Dication/Benzene Complexes a CovalentInteraction?

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