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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2006/volume_110
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2006/volume_110/issue_28/m/print http://hub.abes.fr/acs/periodical/jpcafh/2006/volume_110/issue_28/m/web
Date Copyrighted	2006
Rights	Copyright © 2006 American Chemical Society
issue	28
Rights Holder	American Chemical Society
is Is Part Of of	Electron Transfer in Amino Acid·Nucleic Acid Base Complexes: EPR, ENDOR, and DFTStudy of X-Irradiated N-Formylglycine·Cytosine Complex Crystals Electronic Structure of Cobalt Carbide, CoC Determination of the Conformation of 2-Hydroxy- and 2-Aminobenzoic Acid Dimers Using13C NMR and Density Functional Theory/Natural Bond Order Analysis: The CentralImportance of the Carboxylic Acid Carbon Modeling the Reduction of Hydrogen Peroxide by Glutathione Peroxidase Mimics Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation forthe Uranyl Ion in Aqueous Solution Molecular Structures of Benzoic Acid and 2-Hydroxybenzoic Acid, Obtained by Gas-PhaseElectron Diffraction and Theoretical Calculations Experimental and Theoretical Studies of the Phenyl Radical Reaction with Propene Heats of Formation and Singlet−Triplet Separations of Hydroxymethylene and1-Hydroxyethylidene Reassessment of Large Dipole Moment Enhancements in Crystals: A Detailed Experimentaland Theoretical Charge Density Analysis of 2-Methyl-4-nitroaniline Theoretical Study of the Thermolysis of β-Hydroxyl Aldehydes Density Functional Theory (DFT) Calculations of the Infrared Absorption Spectra ofAcetaminophen Complexes Formed with Ethanol and Acetone Species Ab Initio Molecular Dynamics of Protonated Dialanine and Comparison to InfraredMultiphoton Dissociation Experiments Theoretical Study of the Kinetics of the Reactions Se + O2 → Se + O and As + HCl →AsCl + H Geometries, Thermodynamic Properties and Reactions of Methylzinc Alkoxide ClustersStudied by Density Functional Theory Calculations Effect of Conjugation Path Length on Quadratic Nonlinear Optical Properties of Monomerand Aggregates of Zwitterionic Merocyanine Dyes Theoretical Study on Photophysical and Charge Transport Properties of1,6-Bis(2-hydroxyphenol)pyridylboron Bis(4-n-butylphenyl)phenyleneamine Compound Pbm−Phenyl (m = 1−5) Complexes: an Anion Photoelectron Spectroscopy and DensityFunctional Study Stability of High-Energy N14H42+ Ion and the Effects of Carbon and Halogen Substitution Computational Study of the Thermochemistry of Organophosphorus(III) Compounds Theoretical Study on the Structure of the BrO Hydrates Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, FormicAcid, and Their Metal-Substituted Analogues Ultrafast Spectroscopy of Free-Base N-Confused Tetraphenylporphyrins Experimental and Theoretical Investigations of Solvation Dynamics of Ionic Fluids: Appropriateness of Dielectric Theory and the Role of DC Conductivity Crystallization of Aqueous Ammonium Sulfate Particles Internally Mixed with Soot andKaolinite: Crystallization Relative Humidities and Nucleation Rates Theoretical Investigation of the Mechanisms of Reactions of H2CN and H2SiN with NO Comparative Study of Weak Interactions in Molecular Crystals: H−H Bonds vs HydrogenBonds Double Ionization of Quaterrylene (C40H20) in Water-Ice at 20 K with Lyα (121.6 nm)Radiation Role of Mg2+ and Ca2+ in DNA Bending: Evidence from an ONIOM-Based QM-MM Studyof a DNA Fragment An Assessment of Theoretical Procedures for Predicting the Thermochemistry and Kineticsof Hydrogen Abstraction by Methyl Radical from Benzene A New Algorithm for Molecular Fragmentation in Quantum Chemical Calculations Carbon−Cobalt Bond Distance and Bond Cleavage in One-Electron ReducedMethylcobalamin: A Failure of the Conventional DFT Method Insights into the Photochemical Processes of ClC(O)SCl from ab Initio Calculations Infrared, Raman, and DFT Vibrational Spectroscopic Studies of C60F36 and C60F48 Spectral and Density Functional Studies on the Absorbance and Fluorescence Spectra of2-R-5-Phenyl-1,3,4-oxadiazoles and Their Conjugate Acids Alkane Bromination Revisited: “Reproportionation” in Gas-Phase Methane BrominationLeads to Higher Selectivity for CH3Br at Moderate Temperatures Heterogeneous Reactions of SO2 with HOCl and HOBr on Ice Surfaces Experimental and Theoretical Study of the Vibrational Spectra of 12-Crown-4−AlkaliMetal Cation Complexes A Group Electronegativity Equalization Scheme Including External Potential Effects Gas-Phase Structures, Rotational Barriers, and Conformational Properties of Hydroxyl andMercapto Derivatives of Cyclohexa-2,5-dienone and Cyclohexa-2,5-dienthione Skeletal Relaxation Effect on the Charge Transfer State Formation of4-Dimethylamino,4‘-cyanostilbene A Photoelectron and TPEPICO Investigation of the Acetone Radical Cation Femtosecond Pump−Probe Studies of Nitrosyl Chloride Photochemistry in Solution Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism Solvent Reorganization Entropy of Electron Transfer in Polar Solvents Silicon Radicals in Silicon Oxynitride: A Theoretical ESR Study Femtosecond Transient Absorption, Raman, and Electrochemistry Studies ofTetrasulfonated Copper Phthalocyanine in Water Solutions Directional Dependence of the Mean Excitation Energy and Spectral Moments of the DipoleOscillator Strength Distribution of Glycine and Its Zwitterion Atom−Bond Pairwise Additive Representation for Cation−Benzene Potential EnergySurfaces: An ab Initio Validation Study

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