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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_6/m/print http://hub.abes.fr/acs/periodical/jpcafh/2005/volume_109/issue_6/m/web
Date Copyrighted	2005
Rights	Copyright © 2005 American Chemical Society
issue	6
Rights Holder	American Chemical Society
is Is Part Of of	A Study by Spectroelectrochemical FTIR and Density Functional Theory Calculations ofthe Reversible Complexing Ability of an Electroactive Tetrathiafulvalene Crown Shock Wave Study on the Thermal Unimolecular Decomposition of Allyl Radicals A Theoretical Study of Nitrogen-Rich Phosphorus Nitrides P(Nn)m Comparative FTIR Spectroscopy of HX Adsorbed on Solid Water: Ragout-Jet WaterClusters vs Ice Nanocrystal Arrays Separation of σ and π Energies Reactions of Gold Atoms and Small Clusters with CO: Infrared Spectroscopic andTheoretical Characterization of AunCO (n = 1−5) and Aun(CO)2 (n = 1, 2) in Solid Argon On the Chemical and Electrochemical One-Electron Reduction of Peroxynitrous Acid Gas-Phase Interaction of H2S with O2: A Kinetic and Quantum Chemistry Study of thePotential Energy Surface The Kinetics of Addition and Fragmentation in Reversible Addition Fragmentation ChainTransfer Polymerization: An ab Initio Study Imaging the Mode-Selected Predissociation of OCS+[(v1v2v3)B̃2Σ+] Modeling NMR Chemical Shift: A Survey of Density Functional Theory Approaches forCalculating Tensor Properties Density Functional Theory Predictions of Isotropic Hyperfine Coupling Constants Effect of Temperature and Concentration on the Structure of N-Methylacetamide−WaterComplexes: Near-Infrared Spectroscopic Study Spectroscopic and Structural Characterization of Chlorine Loading Effects on Mo/Si:TiCatalysts in Oxidative Dehydrogenation of Ethane Electron-Transfer Oxidation of Coenzyme B12 Model Compounds and Facile Cleavage ofthe Cobalt(IV)−Carbon Bond via Charge-Transfer Complexes with Bases. A NegativeTemperature Dependence of the Rates S-Oxygenation of Thiocarbamides II: Oxidation of Trimethylthiourea by Chlorite andChlorine Dioxide Ultraviolet Photolysis of CH2I2 in Methanol: O−H Insertion and HI Elimination ReactionsTo Form a Dimethoxymethane Product Stabilization Energies of the Hydrogen-Bonded and Stacked Structures of Nucleic AcidBase Pairs in the Crystal Geometries of CG, AT, and AC DNA Steps and in the NMRGeometry of the 5‘-d(GCGAAGC)-3‘ Hairpin: Complete Basis Set Calculations at the MP2and CCSD(T) Levels Investigation of Efflorescence of Inorganic Aerosols Using Fluorescence Spectroscopy Vibronic Structure of the Permanganate Absorption Spectrum from Time-DependentDensity Functional Calculations The Amide Rotational Barrier in Isonicotinamide: Dynamic NMR and Ab Initio Studies Probing Centrifugal Barriers in Unimolecular Dissociation of the Allyl Radical Time-Resolved Gas-Phase Kinetic and Quantum Chemical Studies of the Reaction ofSilylene with Nitric Oxide Theoretical Study of Hydrogen-Bonded Complexes of Chlorophenols with Water orAmmonia: Correlations and Predictions of pKa Values Gauche Effect in 1,2-Difluoroethane. Hyperconjugation, Bent Bonds, Steric Repulsion Gas-Phase Ion/Molecule Reactions in C5F8 Laboratory Intercomparison of the Ozone Absorption Coefficients in the Mid-infrared(10 μm) and Ultraviolet (300−350 nm) Spectral Regions Excited-State Mixed Valence in a Diphenyl Hydrazine Cation: Spectroscopic Consequencesof Coupling and Transition Dipole Moment Orientation An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function Absolute Intensities of CH Stretching Overtones in Alkenes Structure of Gas Phase Radical Cation of 1,3,6,8-Tetraazatricyclo[4.4.1.13,8] DodecaneDetermined from Zero Kinetic Energy Photoelectron Spectroscopy Magnetic Field Dependence of Electron Spin Polarization Generated throughRadical−Triplet Interactions Water-Catalyzed O−H Insertion/HI Elimination Reactions of Isodihalomethanes (CH2X−I,Where X = Cl, Br, I) with Water and the Dehalogenation of Dihalomethanes inWater-Solvated Environments S-Oxygenation of Thiocarbamides I: Oxidation of Phenylthiourea by Chlorite in AcidicMedia Simulating Vapor−Liquid Nucleation of Water: A Combined Histogram-Reweighting andAggregation-Volume-Bias Monte Carlo Investigation for Fixed-Charge andPolarizable Models Structure−Optical Property Relationships in Organometallic Sydnones Polyoxometalates in Solution: Molecular Dynamics Simulations on the α-PW12O403- KegginAnion in Aqueous Media Ultrafast Photoinduced Charge Separation Resulting from Self-assembly of a GreenPerylene-based Dye into π-Stacked Arrays Through-Space and Through-Bond Mixed Charge Transfer Mechanisms on the HydrazineOxidation by Cobalt(II) Phthalocyanine in the Gas Phase The Fulvenediyls and Related Biradicals: Molecular and Electronic Structure

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