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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2002/volume_106
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2002/volume_106/issue_32/m/print http://hub.abes.fr/acs/periodical/jpcafh/2002/volume_106/issue_32/m/web
Date Copyrighted	2002
Rights	Copyright © 2002 American Chemical Society
issue	32
Rights Holder	American Chemical Society
is Is Part Of of	Proton Spin−Spin Coupling and Electron Delocalization Ground- and Excited-State Electronic Structures of the Solar Cell SensitizerBis(4,4‘-dicarboxylato-2,2‘-bipyridine)bis(isothiocyanato)ruthenium(II) Computational Study of Hydrogen-Bonded Complexes between the Most Stable Tautomersof Glycine and Uracil Temporary Anions and Empty Level Structure in Cyclobutanediones: Through-Space andThrough-Bond Interactions Ab Initio Calculations and Modeling of Three-Dimensional Adiabatic and Diabatic PotentialEnergy Surfaces of Br(2P)···H2(1Σ+) Pre-Reactive Complex Interaction between Aromatic Amine Cations and Quadrupolar Ligands: Infrared Spectraof Aniline+−(N2)n (n = 1−5) Complexes Methanethiol Dimer and Trimer. An ab Initio and DFT Study of the Interaction Proton Transfer from Photoacid to Solvent Computing Redox Potentials in Solution: Density Functional Theory as A Tool for RationalDesign of Redox Agents Metal Cation Binding to Phenol: DFT Comparison of the Competing Sites Ionic Transport, Reaction Kinetics, and Gel Formation. A Low-Field Overhauser MagneticResonance Imaging Study Theoretical Calculation of pKa Using the Cluster−Continuum Model Theoretical Study of the CH3NO2 Unimolecular Decomposition Potential Energy Surface Reactions of Gaseous Mercury with Atomic and Molecular Halogens: Kinetics, ProductStudies, and Atmospheric Implications Computation of pKa from Dielectric Continuum Theory An ab Initio and Density Functional Study of Al3As, Al3As-, AlAs3, and AlAs3- Detailed Kinetics and Thermochemistry of C2H5 + O2: Reaction Kinetics of theChemically-Activated and Stabilized CH3CH2OO• Adduct Kinetics of Methane Hydrate Formation from Polycrystalline Deuterated Ice Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational RamanOptical Activity Model Molecular Magnets Reactions of the Dihydroxylamine (HNO2-•) and Hydronitrite (NO22-•) Radical Ions Mechanism of Acetylene−Vinylidene Rearrangement with Na, Al, and Y Atoms The Dynamics of Preferential Solvation Ab Initio Structures and Stabilities of Doubly Charged Diatomic Metal Helides for the FirstRow Transition Metals Nuclear Spin Relaxation in Paramagnetic Systems: Electron Spin Relaxation Effects underNear-Redfield Limit Conditions and Beyond Gas-Phase Basicity of 2,7-Dimethyl-[1,2,4]-Triazepine Thio Derivatives Conformation of the Dipeptide Cyclo(L-Pro-L-Pro) Monitored by the Nuclear MagneticResonance and Raman Optical Activity Spectra. Experimental and ab Initio ComputationalStudy Theoretical Study of the Lowest 1BU States of trans-Stilbene

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