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Attributs	Valeurs
type	work Journal
Title	The Journal of Physical Chemistry A
bibo:shortTitle	J. Phys. Chem. A J. Phys.Chem. A
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/m/print http://hub.abes.fr/acs/periodical/jpcafh/m/web
publisher identifier	jx
is Is Part Of of	http://hub.abes.fr/acs/periodical/jpcafh/1997/volume_101 http://hub.abes.fr/acs/periodical/jpcafh/1998/volume_102 http://hub.abes.fr/acs/periodical/jpcafh/1999/volume_103 http://hub.abes.fr/acs/periodical/jpcafh/2000/volume_104 http://hub.abes.fr/acs/periodical/jpcafh/2001/volume_105 http://hub.abes.fr/acs/periodical/jpcafh/2002/volume_106 http://hub.abes.fr/acs/periodical/jpcafh/2003/volume_107 http://hub.abes.fr/acs/periodical/jpcafh/2004/volume_108 http://hub.abes.fr/acs/periodical/jpcafh/2005/volume_109 http://hub.abes.fr/acs/periodical/jpcafh/2006/volume_110 http://hub.abes.fr/acs/periodical/jpcafh/2007/volume_111 http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112
is is part of this journal of	A Journey from Generalized Valence Bond Theory to the Full CI Complete Basis Set Limit Precise Equilibrium Constants from Spectrophotometric Data: BrCl in Br2/Cl2Gas Mixtures What is the Ground State of Ni(O2)? Branching Ratios in Activated Systems Theoretical Study of Hyperpolarizabilities of Spirolinked Push−Pull Polyenes Ab Initio Study of the H + HONO Reaction: Direct Abstraction versus Indirect ExchangeProcesses Transition Energies and Emission Oscillator Strengths of Helium in Model PlasmaEnvironments New Isomers of N8 without Double Bonds Anisotropy of Molecular Reorientation in Pure Liquid Benzene Using Nuclear Relaxation ofthe Longitudinal 13C−H Two-Spin Order Relaxation Paths from a Conical Intersection: The Mechanism of Product Formation in theCyclohexadiene/Hexatriene Photochemical Interconversion Efficiency of the Local Torsional Deformations Method for Identifying the Stable Structuresof Cyclic Molecules Effect of Light on the Belousov−Zhabotinsky Reaction in Water-in-Oil Microemulsions ofAerosol OT in Octane Excited Singlet State Reactions of Triphenylpyrylium Ion with Electron Donors: Evidencefor Electron Transfer and the Observation of Marcus Inverted Region for the Charge Shiftin the Radical Pair Theoretical Study for Solvent Effect on the Potential Energy Surface for the Double ProtonTransfer in Formic Acid Dimer and Formamidine Dimer Chemistry of Mg+ and Mg2+ in Association with Methanol Clusters Absolute Fluorescence Yields from Electron-Irradiated Gases. 3. XeCl* and XeI* Infrared Spectra of Perdeuterated Naphthalene, Phenanthrene,Chrysene, and Pyrene A New Five-Site Pair Potential for Formic Acid in Liquid Simulations Styrene Clusters in a Supersonic Jet: Reactive and Nonreactive Systems Thermochemistry of Molecules in the B−N−Cl−H System: Ab Initio Predictions Using theBAC-MP4 Method Competition between Protonation and Deprotonation in the First Excited Singlet State of2-(3‘-Hydroxy-2‘-pyridyl)benzimidazole in Acidic Solutions Mn+(H2)n and Zn+(H2)n Clusters: Influence of 3d and 4s Orbitals on Metal−LigandBonding One-Electron Reduction of Acridine-1,8-dione in Aqueous Solution: A Pulse RadiolysisStudy Energetic Analysis of Pentagon Road Intermediates of C60-Buckminsterfullerene Formation New and Unusual Bonding in Open Shell van der Waals Molecules Revealed by the HeavyAtom Effect: The Case of BAr Formation and Photodissociation of a Jet-Cooled Intramolecular Exciplex in theBichromophoric EDA System: Multiconformations and Deuteration Effect Hybrid ab Initio QM/MM Simulation of N-Methylacetamide in Aqueous Solution Ultrafast Studies of Excited-State Dynamics of Phthalocyanine and Zinc PhthalocyanineTetrasulfonate in Solution Direct Determination of NMR Correlation Times from Spin−Lattice and Spin−SpinRelaxation Times Methylvinyldifluorosilane and Methylvinyldichlorosilane (H2CCHSiX2CH3, X = F, Cl): Structure, Conformation, and Torsional Potential As Determined by Gas-Phase ElectronDiffraction and ab Initio Calculations Ab Initio Study of Photochemical Reactions of Ammonia Dimer Systems Ab Initio and Semiempirical Studies on the Transition Structure of the Baeyer and VilligerRearrangement. The Reaction of Acetone with Performic Acid Femtosecond Time-Resolved Spectroscopic Studies on Thiophene Oligomers Cross-Relaxation in Electron−Nuclear Coupled Systems by Pulsed Dynamic NuclearPolarization at Low Magnetic Fields Theoretical Study of Hyperpolarizabilities in Crystalline m-Nitroaniline Ultrafast Optical Kerr Effect and Solvation Dynamics of Liquid Aniline Cooperating Rings in cis-Stilbene Lead to an S0/S1 Conical Intersection On the Manifestation of S−T- Transitions in Weak Magnetic Fields. CIDNP for RadicalPairs with Large HFI Constants The C4H4•+ Potential Energy Surface. 2. The Jahn−Teller Stabilization of IonizedTetrahedrane and Its Rearrangement to Cyclobutadiene Radical Cation,1 Computational Thermochemistry of Medium-Sized Silicon Hydrides On the Theoretical Investigation on Spectroscopy of the Electron Donor−Acceptor ComplexTCNE−HMB Infrared Spectra and Nature of the Principal CO Trapping Sites in Amorphous andCrystalline H2O Ice Conformation and Crystal Structure of Poly(α-cycloalkyl-β-l-aspartate)s Photolysis of Na+(Cryptand[2.2.2])Na-: Photobleaching of Absorbance and Quenching ofFluorescence Energies and Derivative Couplings in the Vicinity of a Conical Intersection UsingDegenerate Perturbation Theory and Analytic Gradient Techniques. 1 Protonated High Energy Density Materials: N4 Tetrahedron and N8 Octahedron Metal Ion Chemistry in Clusters Initiated by Ionization/Dissociation of OrganometallicPrecursors Influence of Oxygen and Organic Substrate on Oscillations and Autocatalysis in theBelousov−Zhabotinsky Reaction Tautomerism of Thioguanine: From Gas Phase to DNA Theoretical Investigation of the Reaction between Aluminum and Propene. Comparisonbetween Calculated and Experimental ESR Results Pressure Tuning of Solvent Relaxation Time for the Excited IntramolecularCharge-Transfer Kinetics in 4-(N,N-Dimethylamino)triphenylphosphine in Alcohol New Radical Detected by HF-EPR, ENDOR, and Pulsed EPR in a Room TemperatureIrradiated Single Crystal of Glycine Copper(III) Pyrophosphate Complexes in Aqueous Solution. A Pulse Radiolysis Study atAmbient and High Pressure Femto- to Microsecond Excited State Relaxation of9-(4-(N,N-Dimethylamino)phenyl)phenanthrene and4-(9-Phenanthryl)-3,5-N,N-tetramethylaniline A Density Functional Study of the Structure, Vibrational Spectra, and Relative Energeticsof XBrO2 Isomers (Where X = H, Cl, and Br) 4-(9-Anthryl)aniline. 2. Two Weakly-Coupled Electronic States and their TorsionalPotentials Evaluated from the Laser-Induced Fluorescence Spectra in a Supersonic Jet Calculation of Quadrupole Moments of Polycyclic Aromatic Hydrocarbons: Applications toChromatography Diffusion Process of the Benzyl Radical Created by Photodissociation Probed by theTransient Grating Method Excited-State Intramolecular Proton Transfer of 2-(2‘-Hydroxyphenyl)benzimidazole inCyclodextrins and Binary Solvent Mixtures Hartree−Fock and Density Functional Methods and IR and NMR Spectroscopies in theExamination of Tautomerism and Features of Neutral 9-Acridinamine in Gaseous andCondensed Media Finding Minimum-Energy Configurations of Lennard-Jones Clusters Using an EffectivePotential Photoinduced Bimolecular Reactions in Homogeneous [CH3ONO]n Clusters Atmospheric Chemistry of CH2BrCl: Kinetics and Mechanism of the Reaction of F Atomswith CH2BrCl and Fate of the CHBrClO• Radical Single-Pulse Shock Tube Studies of the Decomposition of Ethoxy Compounds Quantum Chemical Investigation of Structures, Rotational Barriers, and VibrationalSpectra of the Rotamers of Ethyl Nitrite (CH3CH2ONO) Toward Improved Force Fields. 1. Multipole-Derived Atomic Charges Collisional Deactivation of CO2(0001) and N2O(0001) by Toluene Isotopomers: Near-Resonant Energy Transfer from N2O(0001) Energy Component Analysis of the Pseudo-Jahn−Teller Effect in the Ground andElectronically Excited States of the Cyclic Conjugated Hydrocarbons: Cyclobutadiene,Benzene, and Cyclooctatetraene Inelastic Neutron Scattering Study of Hydrogen-Bonded Solid Formamide at 15 K Photodissociation spectroscopy and dynamics of CH3O and CD3O Deperturbation Analysis of the [18.5]1-X0+ System and the Electronic Structure of ReN: ALaser Induced and Dispersed Fluorescence Study Photoinduced Near Ultraviolet Three Body Decay of Phosgene How a Transition State Tightens: The Singlet Photodissociation of Ketene as a Test Case Three-Dimensional Quantum Mechanical Treatment of the Reaction Ne + H2+ →NeH+ + H Investigation of the Stochastic Oregonator by the Probability Cellular Automaton: Frequency-Multiplying Bifurcation Theoretical Calculations of Potential Energy Surface and Thermal Rate Constants for theH(Mu) + F2 Reaction Study of the Stability of Cl2O3 Using ab Initio Methods Room-Temperature Fluorescence Imaging and Spectroscopy of Single Molecules byTwo-Photon Excitation Electron Transfer Quenching and Photoinduced EPR of Hypericin and the CiliatePhotoreceptor Stentorin MARY and Optically Detected ESR Spectroscopy of Radical Cations of cis- andtrans-Decalin in Nonpolar Solutions

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