Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.103, No.1 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (28 articles)

1 - 9	Dielectric relaxation of aqueous NaCl solutions Buchner R, Hefter GT, May PM
10 - 20	Energy transfer in bichromophoric molecules: The effect of symmetry and donor/acceptor energy gap Yip WT, Levy DH, Kobetic R, Piotrowiak P
21 - 27	NMR chemical shifts. 2. Interpretation of the carbon chemical shifts in monocyclic aromatic compounds and carbenes Wiberg KB, Hammer JD, Keith TA, Zilm K
28 - 32	Optical absorption of solvated electrons in water and tetrahydrofuran/water mixtures Marbach W, Asaad AN, Krebs P
33 - 37	An electrochemically induced oscillatory instability Baier G, Kummer U, Sahle S
38 - 45	Standing waves in a two-dimensional reaction-diffusion model with the short-wave instability Dolnik M, Rovinsky AB, Zhabotinsky AM, Epstein IR
46 - 53	Two-channel thermal unimolecular decomposition of alkyl iodides Miyoshi A, Yamauchi N, Kosaka K, Koshi M, Matsui H
54 - 61	Shock-tube study of the pyrolysis of the halon replacement molecule CF3CHFCF3 Hynes RG, Mackie JC, Masri AR
62 - 70	Adsorption of atmospheric gases at the air-water interface. I. NH3 Donaldson DJ
71 - 74	One-electron reduction potential and the beta-fragmentation of acetylthiyl radical, comparisons with benzoylthiyl radical and the oxygen counterparts Zhao R, Lind J, Merenyi G, Eriksen TE
75 - 79	Depletion kinetics of nickel atoms by sulfur dioxide McClean RE
80 - 88	Density functional study of the palladium acetate catalyzed Wacker reaction in acetic acid Kragten DD, van Santen RA, Lerou JJ
89 - 94	A semiempirical quantum chemical study of some local aspects of ionic conduction in poly(ethylene oxide): Ion motion and rotational barriers Mujica V, Malaver M, Ruette F
95 - 102	Theoretical study of the interconversion of O-2-binding dicopper complexes Flock M, Pierloot K
103 - 118	The role of bonded terms in free energy simulations: 1. Theoretical analysis Boresch S, Karplus M
119 - 136	The role of bonded terms in free energy simulations. 2. Calculation of their influence on free energy differences of solvation Boresch S, Karplus M
137 - 146	Complexation of fluorenone and xanthone to cyclodextrins: Comparison of theoretical and experimental studies Murphy RS, Barros TC, Barnes J, Mayer B, Marconi G, Bohne C
147 - 151	Density functional theory is more accurate than coupled-cluster theory in the study of the thermochemistry of species containing the F-O bond Ventura ON, Kieninger M, Cachau RE
152 - 155	Multireference configuration interaction calculations on Cr-2: Passing the one billion limit in MRCI/MRACPF calculations Dachsel H, Harrison RJ, Dixon DA
156 - 165	Bond characterization of metal squarate complexes [M-II(C4O4)(H2O)(4); M = Fe, Co, Ni, Zn] Lee CR, Wang CC, Chen KC, Lee GH, Wang Y
166 - 170	Ground state of the (H2O)(2)(+) radical cation: DFT versus post-Hartree-Fock methods Sodupe M, Bertran J, Rodriguez-Santiago L, Baerends EJ
171 - 177	Thiol-thione tautomerism in thioformic acid: Importance of specific solvent interactions Delaere D, Raspoet G, Nguyen MT
178 - 184	Theoretical study of urea. I. Monomers and dimers Masunov A, Dannenberg JJ
185 - 189	The ground and excited state hydrogen transfer potential energy surface in 7-azaindole Chaban GM, Gordon MS
190 - 196	A cluster model study of contact ion pair formation of t-BuCl in aqueous solution: Calculational evidence for nucleophilic solvent assistance in S(N)1 reaction Okuno Y
197 - 202	Monte Carlo simulation of error propagation in the determination of binding constants from rectangular hyperbolae. 2. Effect of the maximum-response range Bowser MT, Chen DDY
203 - 208	The photochemistry of 1-azaxanthone in aqueous solutions and in micellar environments Martinez LJ, Scaiano JC
209 - 212	Scavenging of the precursor to the hydrated electron by the selenate ion Pastina B, LaVerne JA