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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2000/volume_104
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2000/volume_104/issue_26/m/print http://hub.abes.fr/acs/periodical/jpcafh/2000/volume_104/issue_26/m/web
Date Copyrighted	2000
Rights	Copyright © 2000 American Chemical Society
issue	26
Rights Holder	American Chemical Society
is Is Part Of of	Density Functional Theory Study of Ultrashort and Overlong CC Single Bonds and theLowest Nonbonding C···C Distance Spectroscopy of Neurotransmitters and Their Clusters: Phenethylamine and AmphetamineSolvation by Nonpolar, Polar, and Hydrogen-Bonding Solvents Evaluation of Ionic Mobilities by Coupling the Scattering on Atoms and on ElectronDensity Theoretical Studies of Substituent and Solvent Effects on Protonation Equilibria ofBenzaldehydes Theoretical Study of the Thermal Decomposition of N,N‘-Diacyl-N,N‘-Dialkoxyhydrazines: A Comparison of HF, MP2, and DFT Substituted 1,5-Diphenyl-3-benzothiazol-2-yl-Δ2-pyrazolines: Synthesis, X-ray Structure,Photophysics, and Cation Complexation Properties Ab Initio Molecular Dynamics Shows Low-Frequency Mode Manifolds Mediate CO +CO+ ⇌ CO+ + CO Electron Exchange Ab Initio Study on the Mechanism of Tropospheric Reactions of the Nitrate Radical withAlkenes: Propene Dynamical Chirality and the Quantum Dynamics of Bending Vibrations of the CHChromophore in Methane Isotopomers Theoretical Study of the Molecular and Electronic Structures of Neutral Silver BromideClusters (AgBr)n, n = 1−9 Conformational Stability of (+)-Epichlorohydrin Theoretical Study of Tetramethyl- and Tetra-tert-butyl-Substituted Cyclobutadiene and Tetrahedrane Hopping and Annihilation of 3MLCT in the Crystalline Solid of [Ru(bpy)3]X2 (X = Cl-,ClO4- and PF6-) Reaction Rate Constant Determination of Association Reactions Using TheoreticalCalculations: A Case Study of the HO2 + NO2 Reaction Ab Initio Calculation of Nonbonded Interactions: Are We There Yet? Magnetic Coupling Constants and Spin Density Maps for Heterobinuclear ComplexesGdCu(OTf)3(bdmap)2(H2O)·THF, [Gd(C4H7ON)4(H2O)3][Fe(CN)6]·2H2O, and[Gd(C4H7ON)4(H2O)3][Cr(CN)6]·2H2O: A Density Functional Study The Controversial Ground State of Tetramethyleneethane. An ab Initio CI Study Rearrangement Pathways of Arylperoxy Radicals. 2. Five-Membered Heterocycles Spin Contamination in Hartree−Fock and Density Functional Theory Wavefunctions inModeling of Adsorption on Graphite Theory of Fluorescence Correlation Spectroscopy on Single Molecules MC-QCISD: Multi-Coefficient Correlation Method Based on Quadratic ConfigurationInteraction with Single and Double Excitations Theoretical Studies of the Properties and Solution Chemistry of AnO22+ and AnO2+ AquoComplexes for An = U, Np, and Pu The Molecular Structures and Energetics of Cl2CO, ClCO, Br2CO, and BrCO Microscopic Models for Ultrafast Photoinduced Solvent to Dye Electron Transfer inDMA/Oxazine Solution The n-Butonium Cation (n-C4H11+): The Potential Energy Surface of Protonated n-Butane J-Coherence and Keilson−Storer Models: Applications to the Femtosecond Dynamics ofOrientational Relaxation Photon-Controlled Phase Partitioning of Spiropyrans Photochemical Kinetics of Vibrationally Excited Ozone Produced in the 248 nm Photolysisof O2/O3 Mixtures MRCI Calculation, Scaling of the External Correlation, and Modeling of Potential EnergyCurves for HCl and OCl A Remarkable Alteration in the Bonding Pattern: An HF and DFT Study of theInteractions between the Metal Cations and the Hoogsteen Hydrogen-Bonded G-Tetrad

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