Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.110, No.29 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (37 articles)

9025 - 9027	Some quantum chemical aspects on outer-sphere electron-transfer reactions: The U(V)/Fe(III)-U(VI)/Fe(II) system Wahlgren U, Tsushima S, Grenthe I
9028 - 9030	A new analysis of molecular orbital wave functions based on resonance theory Ikeda A, Nakao Y, Sato H, Sakaki S
9031 - 9038	Role of electron-driven proton-transfer processes in the excited-state deactivation adenine-thymine base pair Perun S, Sobolewski AL, Domcke W
9039 - 9050	Temperature dependence of excited-state proton transfer in water electrolyte solutions and water-methanol solutions Leiderman P, Gepshtein R, Uritski A, Genosar L, Huppert D
9051 - 9056	Lithium ion-ketocyanine dye interactions in the ground and excited states Basu JK, Shannigrahi M, Bagchi S
9057 - 9070	Conformational studies of cyclopropylmethyl isothiocyanate from temperature-dependent FT-IR spectra of rare gas solutions and ab initio calculations Zheng C, Guirgis GA, Herrebout WA, van der Veken BJ, Wurrey CJ, Durig JR
9071 - 9078	Electron photodetachment from aqueous anions. 3. Dynamics of geminate pairs derived from photoexcitation of mono- vs polyatomic anions Lian R, Oulianov DA, Crowell RA, Shkrob IA, Chen XY, Bradforth SE
9079 - 9083	Temperature-dependent ratiometric fluorescence from an organic aggregates system Huang J, Peng AD, Fu HB, Ma Y, Zhai TY, Yao JN
9084 - 9088	Tracking water's response to structural changes in Nafion membranes Moilanen DE, Piletic IR, Fayer MD
9089 - 9098	Vacuum ultraviolet photoionization mass spectrometric study of ethylenediamine Wei LX, Yang B, Wang J, Huang CQ, Sheng LU, Zhang YW, Qi F, Lam CS, Li WK
9099 - 9107	Electronic CD study of a helical peptide incorporating Z-dehydrophenylalanine residues: Conformation dependence of the simulated CD spectra Komori H, Inai Y
9108 - 9115	Electron impact fragmentation of size-selected krypton clusters Steinbach C, Farnik M, Buck U, Brindle CA, Janda KC
9116 - 9122	Excited state proton transfer in 3-methyl-7-azaindole dimer. Symmetry control Catalan J, Diaz C, Perez P, de Paz JLG
9123 - 9129	Direct determination of absolute configuration of methyl-substituted phenyloxiranes: Combined experimental and theoretical approach Fristrup P, Lassen PR, Johannessen C, Tanner D, Norrby PO, Jalkanen KJ, Hemmingsen L
9130 - 9136	2-hydroxypyridine <-> 2-pyridone tautomerization: Catalytic influence of formic acid Hazra MK, Chakraborty T
9137 - 9144	Revealing successive steps of deprotonation of L- phosphoserine through C-13 and P-31 chemical shielding tensor fingerprints Gardiennet-Doucet C, Assfeld X, Henry B, Tekely P
9145 - 9152	Ab initio investigation of the n ->pi* transitions in thiocarbonyl dyes Jacquemin D, Wathelet V, Perpete EA
9153 - 9160	Theoretical study on the reaction of tropospheric interest: Hydroxyacetone plus OH. Mechanism and kinetics Galano A
9161 - 9168	Uptake and UV-photooxidation of gas-phase PAHs on the surface of atmospheric water films. 1. Naphthalene Chen J, Ehrenhauser FS, Valsaraj KT, Wornat MJ
9169 - 9174	Kinetic study of the gas-phase reaction of OH with Br-2 Bryukov MG, Dellinger B, Knyazev VD
9175 - 9182	Quantum chemical calculations of reduction potentials of AnO(2)(2+)/AnO(2)(+) (An = U, Np, Pu, Am) and Fe3+/Fe2+ couples Tsushima S, Wahlgren U, Grenthe I
9183 - 9193	Theoretical study on the properties of linear and cyclic amides in gas phase and water solution Aparicio-Martinez A, Hall KR, Balbuena PB
9194 - 9199	Cluster model for the ionic product of water: Accuracy and limitations of common density functional methods Svozil D, Jungwirth P
9200 - 9211	Ab initio study of the ionization of the DNA bases: Ionization potentials and excited states of the cations Cauet E, Dehareng D, Lievin J
9212 - 9218	Direct calculation of electron transfer parameters through constrained density functional theory Wu Q, Van Voorhis T
9219 - 9224	Solid-gas reaction with adsorption as the rate limiting step Wrobel R, Arabczyk W
9225 - 9230	Theoretical study on the Diels-Alder reaction between 2-methylacrolein and cyclopentadiene catalyzed by a cationic oxazaborolidine lewis acid Pi ZX, Li SH
9231 - 9239	Electronic structure and normal vibrations of CH3(OCH2CH2)(n)OCH3-M+-CF3SO3-(n=2-4, M = Li, Na, K) Kaulgud TV, Dhumal NR, Gejji SP
9240 - 9246	A computational and conceptual density functional theory study of the properties of Re and Tc tricarbonyl complexes Safi B, Mertens J, De Proft F, Geerlings P
9247 - 9253	Prediction of low-energy isomers of large fullerenes from C-132 to C-160 Xu L, Cai WS, Shao XG
9254 - 9260	Decomposition of the first-order reduced density matrix: An isopycnic localization treatment Alcoba DR, Bochicchio RC, Torre A, Lain L
9261 - 9266	Proton exchanges between phenols and ammonia or amines: A computational study Lu YX, Zou JW, Jin ZM, Wang YH, Zhang HX, Jiang YJ, Yu QS
9267 - 9272	Molecular quantum similarity of enantiomers: Seubstituted allenes Janssens S, Boon G, Geerlings P
9273 - 9281	Spatial shape of electron delocalization: Structure of the laplacian of the negative exchange-correlation density Geier J
9282 - 9291	Rotationally resolved optical rotation and circular dichroism effects for symmetric top molecules induced by a resonant circularly polarized pumping optical field Zheng RH, Wei WM
9292 - 9300	Transients in the oxidative and H-atom-induced degradation of 1,3,5-trithiane. Time-resolved studies in aqueous solution Asmus KD, Hug GL, Bobrowski K, Mulazzani QG, Marciniak B
9301 - 9306	Experimental and computational investigation of the thermochemistry of the six isomers of dichloroaniline Ribeiro da Silva MAV, Amaral LMPF, Gomes JRB