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Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112/issue_47/m/print http://hub.abes.fr/acs/periodical/jpcafh/2008/volume_112/issue_47/m/web
Date Copyrighted	2008
Rights	Copyright © 2008 American Chemical Society
issue	47
Rights Holder	American Chemical Society
is Is Part Of of	Theoretical Study on Photophysical Properties of Multifunctional Electroluminescent Molecules with Different π-Conjugated Bridges Temperature-Induced Route to Chaos in the H2O2−HSO3−−S2O32− Flow Reaction System Generation and Dissociation Pathways of Singly and Doubly Protonated Bisguanidines in the Gas Phase How Important are Temperature Effects for Cluster Polarizabilities? Uptake of Gas-Phase Nitrous Acid by pH-Controlled Aqueous Solution Studied by a Wetted Wall Flow Tube Isoelectronic Series of Oxygen Deficient Centers in Silica: Experimental Estimation of Homogeneous and Inhomogeneous Spectral Widths A DFT Study on the Radical Scavenging Activity of Maritimetin and Related Aurones Reaction Kinetics Study of Short DNA Strands Using a Maximum Entropy Method and Nonlinear Curve Fitting Conformation-Specific Raman Bands and Electronic Conjugation in Substituted Thioanisoles Structure of Molybdenum and Tungsten Sulfide MxSy+ Clusters: Experiment and DFT Calculations Molecular Motions and Ion Diffusions of the Room-Temperature Ionic Liquid 1,2-Dimethyl-3-propylimidazolium Bis(trifluoromethylsulfonyl)amide (DMPImTFSA) Studied by 1H, 13C, and 19F NMR Infrared Spectra of Metallacyclopropane, Insertion, and Dihydrido Complex Products in Reactions of Laser-Ablated Group 6 Metal Atoms with Ethylene Molecules Theoretical Studies on Low-Lying Electronic States of Cyanocarbene HCCN and Its Ionic States Infrared Multiple Photon Dissociation Spectroscopy of Potassiated Proline Electronic Structure Studies on Deprotonation of Dithiophosphinic Acids in Water Clusters Density Functional Theory Calculations of Pressure Effects on the Vibrational Structure of α-RDX New Insights into the Chemical and Electronic Properties of C69M [M = In−, Tl−, Sb+, Bi+] Species Kinetics and Mechanisms of the Homogeneous, Unimolecular Gas-Phase Elimination of Trimethyl Orthoacetate and Trimethyl Orthobutyrate Toward a Consistent Treatment of Polarization in Model QM/MM Calculations Intrinsic Nucleofugality Scale within the Framework of Density Functional Reactivity Theory Laser Flash Photolysis and Magnetic Field Effect Studies on the Interaction of Uracil and Its Derivatives with Menadione and 9,10-Anthraquinone Photoinduced Processes in Riboflavin: Superposition of ππ−nπ States by Vibronic Coupling, Transfer of Vibrational Coherence, and Population Dynamics under Solvent Control Time-Resolved Studies of CN Radical Reactions and the Role of Complexes in Solution Reaction Mechanism of HCN+ + C2H4: A Theoretical Study Resonance Raman and Resonance Hyper-Raman Intensities: Structure and Dynamics of Molecular Excited States in Solution First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals Intermolecular Proton Binding in the Presence of a Large Electric Dipole: Ar-Tagged Vibrational Predissociation Spectroscopy of the CH3CN·H+·OH2 and CH3CN·D+·OD2 Complexes Structure and Electronic Characteristics of Coronoid Polycyclic Aromatic Hydrocarbons as Potential Models of Graphite Layers with Hole Defects Theoretical Investigation of Molecular Properties of the First Excited State of the Thiophenoxyl Radical Electronic Structure of Germanium Monohydrides GenH, n = 1−3 Vibrational Analysis of I2•−.nCO2 Clusters (n = 1−10): A First Principle Study on Microsolvation Nonradiative Decay Mechanisms of the Biologically Relevant Tautomer of Guanine FTIR Analysis of Dimethyl Ether Decomposition Products Following Charge Transfer Ionization with Ar+ under Matrix Isolation Conditions Boolean and Fuzzy Logic Gates Based on the Interaction of Flindersine with Bovine Serum Albumin and Tryptophan Molecular Design of Porphyrin-Based Nonlinear Optical Materials Terahertz Absorption of DNA Decamer Duplex Assessing the Role of Polarization in Docking Experimental and Computational Study on the Molecular Energetics of Indoline and Indole Unimolecular Reactions of CF2ClCFClCH2F and CF2ClCF2CH2Cl: Observation of ClF Interchange DFT Analysis of g and 13C Hyperfine Coupling Tensors for Model NiI(CO)nLm (n = 1−4, L = H2O, OH−) Complexes Epitomizing Surface Nickel(I) Carbonyls Structure Revision of Hassananes with Use of Quantum Mechanical 13C NMR Chemical Shifts and UV−Vis Absorption Spectra

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