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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_42/m/print http://hub.abes.fr/acs/periodical/jpcafh/2005/volume_109/issue_42/m/web
Date Copyrighted	2005
Rights	Copyright © 2005 American Chemical Society
issue	42
Rights Holder	American Chemical Society
is Is Part Of of	Rules for Generating Conformers and Their Relative Energies in n-Alkanes with aHeteroelement O or S: Ethers and Alcohols, or Sulfides and Thiols Interplay of One- and Two-Step Channels in Electrovibrational Two-Photon Absorption Solvent Effects on Peroxynitrite Structure and Properties from QM/MM Simulations Electronic and Infrared Spectroscopy of [Benzene−(Methanol)n]+ (n = 1−6) The Hydrogen Bonding Properties of Cytosine: A Computational Study of CytosineComplexed with Hydrogen Fluoride, Water, and Ammonia 1,4- vs 1,3-Prototropic Mechanism for Intramolecular Double Proton Transfer Reaction inMonothiooxalic Acid. Theoretical Investigation of Potential Energy Surface Activation Energies of Pericyclic Reactions: Performance of DFT, MP2, and CBS-QB3Methods for the Prediction of Activation Barriers and Reaction Energetics of 1,3-DipolarCycloadditions, and Revised Activation Enthalpies for a Standard Set of HydrocarbonPericyclic Reactions Hydrated Electron Yields in the Heavy Ion Radiolysis of Water Rotationally Resolved Electronic Spectra of 1,2-Dimethoxybenzene and the1,2-Dimethoxybenzene−Water Complex On the Origin of the Ultrafast Internal Conversion of Electronically Excited PyrimidineBases A Theoretical Study of the Mechanism of the Water-Catalyzed HCl Elimination Reactionsof CHXCl(OH) (X = H, Cl) and HClCO in the Gas Phase and in Aqueous Solution Matrix Isolation Infrared Spectroscopic and Theoretical Studies on the Reactions ofNiobium and Tantalum Mono- and Dioxides with Methane Simple Ethers as Models of Sugar Molecules in Calculations of Vertical Excitation Energiesof DNA and RNA Nucleosides Radiolytic Transformations of Chlorinated Phenols and Chlorinated Phenoxyacetic Acids Asymmetric Indolylmaleimide Derivatives and Their Complexation with Zinc(II)−Cyclen Effects of Polarization of 1.4 μm Femtosecond Laser Pulses on the Formation andFragmentation of Naphthalene Molecular Ions Compared at the Same Effective IonizationIntensity Photoinduced Ethane Formation from Reaction of Ethene with Matrix-Isolated Ti, V, or NbAtoms Competition between van der Waals and Hydrogen Bonding Interactions: Structure of thetrans-1-Naphthol/N2 Cluster Spectroscopic and Theoretical Evidence for the Elusive Intermediate of the Photoinitiatedand Thermal Rearrangements of Photochromic Spiropyrans Electric Field Fluctuations Drive Vibrational Dephasing in Water Theoretical Study on the Small Clusters of LiH, NaH, BeH2, and MgH2 Chiral Discrimination in Lithium Complexes of Bis(5H-pyrroles) and Bis(oxazolines) Experimental Strategy for Characterization of Essential Dynamical Variables in OscillatorySystems: Effect of Double-Layer Capacitance on the Stability of Electrochemical Oscillators Physical Properties and Intermolecular Dynamics of an Ionic Liquid Compared with ItsIsoelectronic Neutral Binary Solution Tailoring Transition Metal Complexes for Nonlinear Optics Applications. 2. A TheoreticalInvestigation of the Second-Order Nonlinear Optical Properties of M(CO)5L Complexes(M = Cr, W; L = Py, PyCHO, Pyz, PyzBF3, BPE, BPEBF3) Structural and Conformational Properties of 1,1,1-Trifluoro-2-propanol Investigated byMicrowave Spectroscopy and Quantum Chemical Calculations Transition State Spectroscopy of the Photoinduced Ca + CH3F Reaction. 1. A ClusterIsolated Chemical Reaction Study Water Clusters on Graphite: Methodology for Quantum Chemical A Priori Prediction ofReaction Rate Constants Observation of the π···H Hydrogen-Bonded Ternary Complex, (C2H4)2H2O, Using MatrixIsolation Infrared Spectroscopy Energetics of Hydroxybenzoic Acids and of the Corresponding Carboxyphenoxyl Radicals.Intramolecular Hydrogen Bonding in 2-Hydroxybenzoic Acid Site-Specific H/D Exchange of p-Methoxyphenol Studied by Resonant Two-PhotonIonization and Mass-Analyzed Threshold Ionization Spectroscopy Ring Closure Dynamics of BTE-Based Photochromic Switches: Perfluoro- versusPerhydrocyclopentene Derivatives Oxidative Addition of the Fluoromethane C−F Bond to Pd. An ab Initio Benchmark andDFT Validation Study Low-Temperature Rotational Relaxation of CO in Self-Collisions and in Collisions with Neand He Testing the Three Step Excited State Proton Transfer Model by the Effect of an ExcessProton A Simplified Eigenvector-Following Technique for Locating Transition Points in an EnergyLandscape Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3 (X = Cl, I)Complex Quantum Effects in an Exoergic, Barrierless Reaction at High Collision Energies Stability and Reactivity of All-Metal Aromatic and Antiaromatic Systems in Light of thePrinciples of Maximum Hardness and Minimum Polarizability

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