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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2001/volume_105
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2001/volume_105/issue_2/m/print http://hub.abes.fr/acs/periodical/jpcafh/2001/volume_105/issue_2/m/web
Date Copyrighted	2001
Rights	Copyright © 2001 American Chemical Society
issue	2
Rights Holder	American Chemical Society
is Is Part Of of	A Gaussian-2 and Gaussian-3 Study of Alkoxide Anion Decompositions. 1. H2 and CH4Eliminations of the Methoxide, Ethoxide, Isopropoxide, and tert-Butoxide Anions Conformational Analysis, Barriers to Internal Rotation, ab Initio Calculations, andVibrational Assignment of 4-Fluoro-1-butyne Quantum Thermal Annealing with Renormalization: Application to a Frustrated ModelProtein Tetrazane: Hartree−Fock, Gaussian-2 and -3, and Complete Basis Set Predictions of SomeThermochemical Properties of N4H6 Conformations and Thermodynamic Properties of Sulfur Homocycles. 1. The S5, S6, S7, andS8 Molecules NO (v‘ ‘ = 0) Rotational Distributions from the Photodissociation of OrganometallicNitrosyls in the Charge Transfer Region Cyano, Amino, and Trifluoromethyl Substituent Effects on the Claisen Rearrangement g- and A-Tensor Calculations in the Zero-Order Approximation for Relativistic Effects ofNi Complexesand Ni(CO)3H as Model Complexes for the Active Center of[NiFe]-Hydrogenase Photodissociation of Partially Fluorinated Alkyl Iodides in Their A-Band Direct Measurements of the Charge-Recombination Dynamics of Geminate Ion PairsFormed upon Electron-Transfer Quenching at High Donor Concentration Excitation Energies from Time-Dependent Density Functional Theory for Linear PolyeneOligomers: Butadiene to Decapentaene Ab Initio Characterization of the Structure, Vibrational, and Energetic Properties ofBr-·HOCl, Cl-·HOBr, and Br-·HOBr Anionic Complexes Theoretical Study of OH−O2−Isoprene Peroxy Radicals Photofragment Translational Spectroscopy of 1-Bromo-3-fluorobenzene and1-Bromo-4-fluorobenzene at 266 nm Ultrafast Photodissociation Dynamics of Ni(CO)4 Elementary Processes in Photoinduced Proton Transfers in2-Hydroxy-1-(N-morpholinomethyl)naphthalene and7-Hydroxy-8-(N-morpholinomethyl)quinoline in Liquid Solutions Effects of Noise and Coupling on the Spatiotemporal Dynamics in a Linear Array ofCoupled Chemical Reactors Collision-Induced Dissociation of Nitrobenzene Molecular Cations at Low Energies byCrossed-Beam Tandem Mass Spectrometry Photodissociation of Nitric Oxide from Nitrosyl Metalloporphyrins in Micellar Solutions The Effective Fragment Potential Method: A QM-Based MM Approach to ModelingEnvironmental Effects in Chemistry Dipole Moments of Partially Bound Lewis Acid−Base Adducts Decimated Signal Diagonalization for FourierTransform Spectroscopy Field Ionization of Aliphatic Ketones by Intense Femtosecond Laser Chemical Reactivity and Selectivity: Local HSAB Principle versus Frontier Orbital Theory Kinetic Study on Reactions of 1- and 2-Methylvinoxy Radicals with O2 Quantum Chemistry Investigation on the Dihydrogen Bond between Silicane andAmmonium Solvent Dependence of Charge Separation and Charge Recombination Rates inPorphyrin−Fullerene Dyad A Born−Oppenheimer Ab Initio Quantum Mechanical/Molecular Mechanical MolecularDynamics Simulation on Preferential Solvation of Na+ in Aqueous Ammonia Solution Correlation between Energy, Polarizability, and Hardness Profiles in the IsomerizationReaction of HNO and ClNO Theoretical Calculations on the NCCP Potential Energy Surface Investigation of CO2/Fluorine Interactions through the Intermolecular Effects on the 1H and19F Shielding of CH3F and CHF3 at Various Temperatures and Pressures

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