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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_39/m/print http://hub.abes.fr/acs/periodical/jpcafh/2006/volume_110/issue_39/m/web
Date Copyrighted	2006
Rights	Copyright © 2006 American Chemical Society
issue	39
Rights Holder	American Chemical Society
is Is Part Of of	Comparative Study of the Hypercoordinate Ions C7H9+ and C8H9+ by the ab Initio/GIAO-CCSD(T) Method Experimental and Density Functional Theory Study of the Vibrational Properties of2-Mercaptobenzimidazole in Interaction with Gold Chemical Dynamics of the Formation of the 1,3-Butadiynyl Radical (C4H(X2Σ+)) and ItsIsotopomers Noise Perturbation in Functional Principal Component Analysis Filtering forTwo-Dimensional Correlation Spectroscopy: Its Theory and Application to InfraredSpectra of a Poly(3-hydroxybutyrate) Thin Film The SPASIBA Force Field for Chondroitin Sulfate: Vibrational Analysis of d-Glucuronicand N-acetyl-d-Galactosamine 4-Sulfate Sodium Salts Characterization of Electronic Transition Energies and Trigonal Distortion of the (FeO6)9-Coordination Complex in the Al2O3:Fe3+ System: A Simple Method for Transition-MetalIons in a Trigonal Ligand Field On the Ultrafast Infrared Spectroscopy of Anion Hydration Shell Hydrogen Bond Dynamics Solvent Effects on the S0(1Ag-) → S2(11Bu+) Transition of β-Carotene, Echinenone,Canthaxanthin, and Astaxanthin in Supercritical CO2 and CF3H Structural and Electronic Analysis of Lanthanide Complexes: Reactivity May NotNecessarily Be Independent of the Identity of the Lanthanide Atom − A DFT Study The K2 23Πg State: New Observations and Analysis Energy-Flow Dynamics in the Molecular Channel of Propanal Photodissociation, C2H5CHO→ C2H6 + CO: Direct ab Initio Molecular Dynamics Study Ab Initio Procedure for Aqueous-Phase pKa Calculation: The Acidity of Nitrous Acid Quantum Simulation of Solution Phase Intramolecular Electron Transfer Rates inBetaine-30 Configuration-Specific Kinetic Theory Applied to an Ideal Binary Gas Mixture Structure Absorption Spectra Correlation in a Series of 2,6-Dimethyl-4-arylpyrylium Salts Symmetry Properties of Vibrational Modes in Mesoporphyrin IX Dimethyl EsterInvestigated by Polarization-Sensitive Resonance Raman and CARS Spectroscopy Estimation of Electronegativity Values of Elements in Different Valence States Study of the Structure, Energetics, and Vibrational Properties of Small Ammonia Clusters(NH3)n (n = 2−5) Using Correlated ab Initio Methods Primary Mechanism of the Thermal Decomposition of Tricyclodecane Absolute Rate Coefficients and Branching Percentages for the Reactions of POxCly- + N(4S3/2) and POxCly- + O (3P) at 298 K in a Selected-Ion Flow Tube Instrument Pseudo-Jahn−Teller Effect as the Origin of the Exalted Frequency of the b2u Kekulé Modein the 1B2u Excited State of Benzene

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