About: http://hub.abes.fr/acs/periodical/jpcafh/2006/volume_110/issue_14/w

Documentation

scienceplus.abes.fr version Bêta

scienceplus.abes.fr | explorer

À propos de : http://hub.abes.fr/acs/periodical/jpcafh/2006/volume_110/issue_14/w Goto Sponge NotDistinct Permalink

Attributs	Valeurs
type	work Issue
Is Part Of	http://hub.abes.fr/acs/periodical/jpcafh/2006/volume_110
has manifestation of work	http://hub.abes.fr/acs/periodical/jpcafh/2006/volume_110/issue_14/m/print http://hub.abes.fr/acs/periodical/jpcafh/2006/volume_110/issue_14/m/web
Date Copyrighted	2006
Rights	Copyright © 2006 American Chemical Society
issue	14
Rights Holder	American Chemical Society
is Is Part Of of	Calculation of Solvation Free Energy from Quantum Mechanical Charge Density andContinuum Dielectric Theory Density Functional Investigation of High-Spin XY (X = Cr, Mo, W and Y = C, N, O)Molecules Longitudinal Electron Spin Relaxation Induced by Degenerate Electron Exchange asStudied by Time-Resolved Magnetic Field Effects The Possible Covalent Nature of N−H···O Hydrogen Bonds in Formamide Dimer andRelated Systems: An Ab Initio Study Cationic Germanium Fluorides: A Theoretical Investigation on the Structure, Stability, andThermochemistry of GeFn/GeFn+ (n = 1−3) Determination of Ionic Liquids Solvent Properties Using an Unusual Probe: The ElectronDonor−Acceptor Complex between 4,4‘-bis(Dimethylamino)-benzophenone andTetracyanoethene QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared FundamentalIntensities of the Fluorochloromethanes Quantum Chemical Study of the Photocoloration Reaction in the Napthoxazine Series Steric Asymmetry in Electron Transfer from Potassium Atoms to Oriented Nitromethane(CH3NO2) Molecules Conformational Preferences and Internal Rotation in Alkyl- and Phenyl-SubstitutedThiourea Derivatives Is the Hypothiocyanite Anion (OSCN)- the Major Product in the Peroxidase CatalyzedOxidation of the Thiocyanate Anion (SCN)-? A Joint Experimental and Theoretical Study Formation of Naphthalene, Indene, and Benzene from Cyclopentadiene Pyrolysis: A DFTStudy Revisiting the Structure of (LiCH3)n Aggregates Using Car−Parrinello Molecular Dynamics Extreme Fluorescence Sensitivity of Some Aniline Derivatives to Aqueous and NonaqueousEnvironments: Mechanistic Study and Its Implication as a Fluorescent Probe Theoretical Study on the Excited-State Intramolecular Proton Transfer in the AromaticSchiff Base Salicylidene Methylamine: an Electronic Structure and Quantum DynamicalApproach Theoretical Studies on Dications and Trications of FH, ClH, and BrH. Properties of theBound 15Σ- States. Electron-Spin g-Factors and Fine/Hyperfine Constants of the MetastableX3Σ- States of ClH2+ and BrH2+ A Theoretical Study on the Third-Order Nonlinear Optical Properties of π-ConjugatedLinear Porphyrin Arrays Kinetics and Mechanism of the Oxidation of Sulfite by Chlorine Dioxide in a Slightly AcidicMedium Copper Cation Interactions with Biologically Essential Types of Ligands: A ComputationalDFT Study Spectroscopy of the Cyano Radical in an Aqueous Environment The Use of Multidimensional Franck−Condon Simulations to Assess Model Chemistries: ACase Study on Phenol Benchmark Database of Barrier Heights for HeavyAtom Transfer, Nucleophilic Substitution, Association, andUnimolecular Reactions and its Use to Test Theoretical Methods Kinetics and Mechanisms of the Reactions of Hydroxyl Radicals and Hydrated Electronswith Nitrosamines and Nitramines in Water Investigation of the Influence of Hydroxy Groups on the Radical Scavenging Ability ofPolyphenols Freezing Halide Ion Solutions and the Release of Interhalogens to the Atmosphere Theoretical Study of Endohedral C36 and Its Dimers Theoretical Study on the Second-Order Nonlinear Optical Properties of AsymmetricSpirosilabifluorene Derivatives An Investigation of Hydrogen-Bonding Effects on the Nitrogen and Hydrogen Electric FieldGradient and Chemical Shielding Tensors in the 9-Methyladenine Real CrystallineStructure: A Density Functional Theory Study Vibrational Spectroscopy of Reduced Re(I) Complexes of 1,10-Phenanthroline andSubstituted Analogues Competitive Diffusion-Influenced Reaction of a Reactive Particle with Two Static Sinks In Search of Excited-State Proton Transfer in the Lumichrome Dimer in the Solid State: Theoretical and Experimental Approach Thermal Decomposition Mechanism of Disilane High-Spin Radical Cations of a Dendritic Oligoarylamine Nonclassical Carbocations as C−H Hydrogen Bond Donors The Complexes between CH3OH and CF4. Infrared Matrix Isolation and TheoreticalStudies Simulations of Liquid Ammonia Based on the Combined Quantum Mechanical/MolecularMechanical (QM/MM) Approach Effects of Intermolecular Vibrational Coupling and Liquid Dynamics on the PolarizedRaman and Two-Dimensional Infrared Spectral Profiles of Liquid N,N-DimethylformamideAnalyzed with a Time-Domain Computational Method Geometry and Solvent Dependence of the Electronic Spectra of the Amide Group andConsequences for Peptide Circular Dichroism Franck−Condon Simulations of Clusters: Phenol−Nitrogen Conformational Flexibility of l-Alanine Zwitterion Determines Shapes of Raman andRaman Optical Activity Spectral Bands An Anomalous Bond Angle in (116)H2. Theoretical Evidence for Supervalent Hybridization

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata