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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_51/m/print http://hub.abes.fr/acs/periodical/jpcafh/2005/volume_109/issue_51/m/web
Date Copyrighted	2005
Rights	Copyright © 2005 American Chemical Society
issue	51
Rights Holder	American Chemical Society
is Is Part Of of	Atmospheric Chemistry of Propionaldehyde: Kinetics and Mechanisms of Reactions withOH Radicals and Cl Atoms, UV Spectrum, and Self-Reaction Kinetics of CH3CH2C(O)O2Radicals at 298 K Theoretical Study of the Stability of Lithium Atoms in α-Rhombohedral Boron Ab Initio Characterization of Electron Transfer Coupling in Photoinduced Systems: Generalized Mulliken−Hush with Configuration-Interaction Singles The Mechanism of Photochemical 1,3-Silyl Migration of Allylsilane Study of the Dative Bond in 2-Aminoethoxydiphenyl Borate at Various Levels of Theory: Another Poor Performance of the B3LYP Method for B−N Dative Bonds FTIR Studies of O(3P) Atom Reactions with CSe2, SCSe, and OCSe Theoretical Investigation of the Dihydrogen Bond Linking MH2 with HCCRgF (M = Zn,Cd; Rg = Ar, Kr) Radical−Molecule Reactions HCO/HOC + C2H2: Mechanistic Study Spectroscopy and Femtosecond Dynamics of 7-N,N-Diethylamino-3-hydroxyflavone. TheCorrelation of Dipole Moments among Various States To Rationalize the Excited-StateProton Transfer Reaction Identifiability of Models for Intramolecular Two-State Excited-State Processes with AddedQuencher and Coupled Species-Dependent Rotational Diffusion Atmospheric Chemistry of Dimethyl Phosphonate, Dimethyl Methylphosphonate, andDimethyl Ethylphosphonate Accurate ab Initio Binding Energies of Alkaline Earth Metal Clusters CLOPPA-IPPP Analysis of Electronic Mechanisms of Intermolecular 1hJ(A,H) and 2hJ(A,D)Spin−Spin Coupling Constants in Systems with D−H···A Hydrogen Bonds Intra- vs Intermolecular Photoinduced Electron Transfer Reactions of a MacrocyclicDonor−Acceptor Dyad Excited State Properties of 7-Hydroxy-4-methylcoumarin in the Gas Phase and in Solution.A Theoretical Study Theoretical Study of (CH···C)- Hydrogen Bonds in CH4-nXn(X = F, Cl; n = 0, 1, 2)Systems Complexed with Their Homoconjugate and Heteroconjugate Carbanions Syntheses, Structures, and Photoisomerization of (E)- and(Z)-2-tert-Butyl-9-(2,2,2-triphenylethylidene)fluorene Quantum Chemical Study of the Mechanism of Reaction between NH (X 3Σ-) and H2, H2O,and CO2 under Combustion Conditions Triangular Halogen Trimers. A DFT Study of the Structure, Cooperativity, and VibrationalProperties Hydrolysis of Fluorosilanes: A Theoretical Study Controversy on the First Ionization Potential of PuO2 (Nearly) Settled by NewExperimental Evidence Free Electron Transfer from Xanthenyl- and Fluorenylsilanes (Me3 or Ph3) to ParentSolvent Radical Cations: Effects of Molecule Dynamics Phenyl-Coinage Metal (Ag, Au) Complexes: an Anion Photoelectron Spectroscopy andDensity Functional Study Influence of Multi-atom Bridging Ligands on the Electronic Structure and MagneticProperties of Homodinuclear Titanium Molecules Coordination of ScO+ and YO+ by Multiple Ar, Kr, and Xe Atoms in Noble Gas Matrixes: A Matrix Isolation Infrared Spectroscopic and Theoretical Study Singlet and Triplet Products of the Geminate Recombination of a Radical Pair with aSingle Magnetic Nucleus (I = 1/2) Vibrational Energy Flow Rates for cis- and trans-Stilbene Isomers in Solution Empty Level Structure in Phenyl and Benzyl Isocyanates Comment on “The Reaction of Acetylene withHydroxyl Radicals” Very Fast Tunneling in the Early Stage of Reaction Dynamics Linear Dichroism in the X-ray Absorption Spectra of Linear n-Alkanes Reaction Path of UV Photolysis of Matrix Isolated Acetyl Cyanide: Formation andIdentification of Ketenes, Zwitterion, and Keteneimine Intermediates Nonresonant Optical Activity of Isolated Organic Molecules Protonation Thermochemistry of Selected Hydroxy- and Methoxycarbonyl Molecules Intramolecular Hydrogen Bonding and Hydrogen Atom Abstraction in Gas-Phase AliphaticAmine Radical Cations Rate Constant and Activation Energy Measurement for the Reaction of Atomic Hydrogenwith Thiocyanate and Azide in Aqueous Solution Time-Resolved EPR Study of the Photophysics and Photochemistry of1-(3-(Methoxycarbonyl)propyl)-1-phenyl[6.6]C61 Ground- and Excited-State Double Proton Transfer in Lumichrome/Acetic Acid System: Theoretical and Experimental Approach Direct Dynamics Study on the Hydrogen Abstraction Reaction CH2O + HO2 →CHO + H2O2 A Theoretical Study of 31P NMR Chemical Shielding Models for Concentrated PhosphoricAcid Solution Can a Single-Reference Approach Provide a Balanced Description of Ground and ExcitedStates? A Comparison of the Completely Renormalized Equation-of-MotionCoupled-Cluster Method with Multireference Quasidegenerate Perturbation Theory near aConical Intersection and along a Photodissociation Coordinate in Ammonia Solvation Properties of N-Substituted Cis and Trans Amides Are Not Identical: SignificantEnthalpy and Entropy Changes Are Revealed by the Use of Variable Temperature 1H NMRin Aqueous and Chloroform Solutions and ab Initio Calculations Density Functional Theoretical Investigation on Influence of Heterosubstitution andBenzannelation on the Thermal 6π Electrocyclization of cis-Cyclononatetraene Graph Theory for Fused Cubic Clusters of Water Dodecamer 13C NMR Relaxation Study of Molecular Motions in Tetraphenyltin and Tetra(p-tolyl)tin inSolution Natural Energy Decomposition Analysis: Extension to Density Functional Methods andAnalysis of Cooperative Effects in Water Clusters B3LYP and MP2 Calculations of the Enthalpies of Hydrogen-Bonded Complexes ofMethanol with Neutral Bases and Anions: Comparison with Experimental Data Electronic Structure of the Hydroxo and Methoxo Oxometalate Anions MO3(OH)- andMO3(OCH3)- (M = Cr, Mo, and W) Dissociative Photodetachment Dynamics of Solvated Iodine Cluster Anions Size-Dependent Carbon Monoxide Adsorption on Neutral Gold Clusters Charge Transfer Processes in ConjugatedTriarylamine−Oligothiophene−Perylenemonoimide Dendrimers Effects of Peripheral Substituents and Axial Ligands on the Electronic Structure andProperties of Cobalt Porphyrins Aromaticity in Stable Tiara Nickel Thiolates: Computational and Structural Analysis

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