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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2005/volume_109
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2005/volume_109/issue_20/m/print http://hub.abes.fr/acs/periodical/jpcafh/2005/volume_109/issue_20/m/web
Date Copyrighted	2005
Rights	Copyright © 2005 American Chemical Society
issue	20
Rights Holder	American Chemical Society
is Is Part Of of	Structures, Energetics, and Vibrational Spectra of H2O2···(H2O)n, n = 1−6 Clusters: AbInitio Quantum Chemical Investigations New Type of Bonding Formed from an Overlap between π Aromatic and π* COMolecular Orbitals Stabilizes the Coexistence in One Molecule of the Ionic and Neutralmeso-Ionic Forms of Imidazopyridine Structure, Stability, and NMR Properties of Lower Fullerenes C38−C50 and AzafullereneC44N6 Combination of Ultrasound and Discarded Tire Rubber: Removal of Cr(III) from AqueousSolution Structure and Binding Energy of Anion−π and Cation−π Complexes: A Comparison ofMP2, RI-MP2, DFT, and DF-DFT Methods Dynamics of Chloromethanes in Cryptophane-E Inclusion Complexes: A 2H Solid-StateNMR and X-ray Diffraction Study Ab Initio QM/MM Simulation of Ag+ in 18.6% Aqueous Ammonia Solution: Structure andDynamics Investigations What Ion Is Generated When Ionizing Acetonitrile? Are the Local Electrophilicity Descriptors Reliable Indicators of Global ElectrophilicityTrends? Chemistry of Styrene (Water)n Clusters, n = 1−5: Spectroscopy and Structure of theNeutral Clusters, Deprotonation of Styrene Dimer Cation, and Implication to the Inhibitionof Cationic Polymerization Photolysis and OH-Initiated Oxidation of Glycolaldehyde under Atmospheric Conditions Atmospheric Pressure Coated-Wall Flow-Tube Study of Acetone Adsorption on Ice Singlet Excited-State Dynamics of 5-Fluorocytosine and Cytosine: An Experimental andComputational Study Observation and Rovibrational Analysis of the Intermolecular NH3 Libration BandofH3N−HCN Experimental and Theoretical Study of the Vibrational Spectra of Free 12-Crown-4 On the Use of Ligand Field Parameters in the Study of Coordinated Water Molecules inEu3+ Complexes Dual Control Mechanism in a Belousov−Zhabotinskii (B−Z) Oscillator with Glucose andOxalic Acid as a Double Substrate Impact of Sulfur vs Oxygen on the Low-Lying Excited States of trans-p-Coumaric Acid andtrans-p-Coumaric Thio Acid Products and Mechanisms of the Reaction of Oleic Acid with Ozone and Nitrate Radical Photoelectron Imaging of Hydrated Carbon Dioxide Cluster Anions Electronic Spectroscopy of C2 in Solid Rare Gas Matrixes Tautomerism of Sterically Hindered Schiff Bases. Deuterium Isotope Effects on 13CChemical Shifts Calculations of Vibrational Energy Levels by Using a Hybrid ab Initio and DFT QuarticForce Field: Application to Acetonitrile Matrix Isolation Investigation of the Photochemical Reaction of Benzene with CrCl2O2and OVCl3 Dialane Anion: Three-Center Two-Electron or Two-Center One-Electron Bonded Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF Unimolecular Rate Constants for HX or DX Elimination (X = F, Cl) from ChemicallyActivated CF3CH2CH2Cl, C2H5CH2Cl, and C2D5CH2Cl: Threshold Energies for HF andHCl Elimination Electron Attachment in Ice−HCl Clusters: An ab Initio Study Isomer-Specific Spectroscopy and Conformational Isomerization Energetics of o-, m-, andp-Ethynylstyrenes

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