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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_39/m/print http://hub.abes.fr/acs/periodical/jpcafh/2005/volume_109/issue_39/m/web
Date Copyrighted	2005
Rights	Copyright © 2005 American Chemical Society
issue	39
Rights Holder	American Chemical Society
is Is Part Of of	[Mo2(CN)11]:5- A Detailed Description of Ligand-Field Spectra and Magnetic Properties byFirst-Principles Calculations EPR and ENDOR Study of Radiation-Induced Radical Formation in Purines: Hypoxanthine Hydrochloride Monohydrate Crystals X-irradiated at 10 K Photodissociation of Azulene at 193 nm: Ab Initio and RRKM Study Theoretical Study of the Mechanism of Hydrogenation of Side-On Coordinated DinitrogenActivated by Zr Binuclear Complexes ([(η5-C5Me4H)2Zr]2(μ2,η2,η2-N2)) Photostability via a Sloped Conical Intersection: A CASSCF and RASSCF Study ofPyracylene Theoretical Study of the Heptamethylbenzenium Ion. Intramolecular Isomerizations and C2,C3, C4 Alkene Elimination Strongly Blue-Shifted C−H Stretches: Interaction of Formaldehyde with HydrogenFluoride Clusters Three-State 2‘,7‘-Difluorofluorescein Excited-State Proton Transfer Reactions in ModeratelyAcidic and Very Acidic Media Koopmans-like Approximation in the Kohn−Sham Method and the Impact of the FrozenCore Approximation on the Computation of the Reactivity Parameters of the DensityFunctional Theory Ab Initio Study of 2,4-Substituted Azolidines. II. Amino−Imino Tautomerism of2-Aminothiazolidine-4-one and 4-Aminothiazolidine-2-one in Water Solution Structural Changes upon Photoexcitation into the Metal-to-Ligand Charge-Transfer State of[Cu(pqx)(PPh3)2]+ Probed by Resonance Raman Spectroscopy and Density FunctionalTheory Stable Copper−Tin Cluster Compositions from High-Temperature Annealing A High-Resolution FT-IR Study of the Fundamental Bands ν7, ν8, and ν18 of EtheneSecondary Ozonide Simulated Speed Distributions for Effusing Gases in the Transition Region Raman and Theoretical Study of the Solvent Effects on the Sizable Intramolecular ChargeTransfer in the Push−Pull 5-(Dimethylamino)-5‘-nitro-2,2‘-bithiophene The Degree of Rotation Independence of Conjugation of S−N Bonds The Ring-Opening Reaction of Chromenes: A Photochemical Mode-DependentTransformation Theoretical Study of Chloropyrroles as Monomers for New Conductive Polymers Cation [M = H+, Li+, Na+, K+, Ca2+, Mg2+, NH4+, and NMe4+] Interactions with theAromatic Motifs of Naturally Occurring Amino Acids: A Theoretical Study Development of a Biologically Relevant Calcium Phosphate Substrate for Sum FrequencyGeneration Vibrational Spectroscopy Experimental X-ray Charge Density Studies on the Binary Carbonyls Cr(CO)6, Fe(CO)5,and Ni(CO)4 Intercomparison of Simultaneously Obtained Infrared (4.8 μm) and Visible (515−715 nm)Ozone Spectra Using ACE-FTS and MAESTRO Ultrafast Intermolecular Hydrogen Bond Dynamics in the Excited State of Fluorenone Comparative Investigation on Non-IPR C68 and IPR C78 Fullerenes Encaging Sc3NMolecules Theoretical Study of a New Group of Corrosion Inhibitors Enolate Structure and Electron Affinity Molecular Rotations and Dipole-Bound State Lifetimes Universal and State-Resolved Imaging of Chemical Dynamics Is There an Anionic Hofmeister Effect on Water Dynamics? Dielectric Spectroscopy ofAqueous Solutions of NaBr, NaI, NaNO3, NaClO4, and NaSCN Accurate Global Potential Energy Surface and Reaction Dynamics for the GroundState of HgBr2 Formation of Para-Substituted Triphenylboroxines: A Computational Study Computation of the Hardness and the Problem of Negative Electron Affinities in DensityFunctional Theory Theoretical Studies of the Spectroscopic Properties of [Pt(trpy)C⋮CR]+ (trpy =2,2‘,6‘,2‘ ‘-Terpyridine; R = H, CH2OH, and C6H5)

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