Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.111, No.11 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (28 articles)

2035 - 2039	Charge-transfer transitions in twisted stilbenoids: Interchangeable features and generic distinctions of single- and double-bond twists Dekhtyar M, Rettig W
2040 - 2042	Hydrogen bonding between formic acid and water: Complete stabilization of the intrinsically unstable conformer Marushkevich K, Khriachtchev L, Rasanen M
2043 - 2046	Picosecond dynamics and microheterogenity of water plus dioxane mixtures Schrodle S, Fischer B, Helm H, Buchner R
2047 - 2053	Semiclassical treatment of thermally activated electron transfer in the inverted region under the fast dielectric relaxation Zhao Y, Han MM, Liang WZ, Nakamura H
2054 - 2061	Ultrafast electronic and vibrational energy relaxation of Fe(acetylacetonate)(3) in solution Macoas EMS, Kananavicius R, Myllyperkio P, Pettersson M, Kunttu H
2062 - 2066	Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer Yamauchi Y, Ozawa S, Nakai H
2067 - 2076	Influence of single impurity atoms on the structure, electronic, and magnetic properties of Ni-5 clusters Petkov PS, Vayssilov GN, Kruger S, Rosch N
2077 - 2083	Weakly bound complexes of N2O: An ab initio theoretical analysis toward the design of N2O receptors Solimannejad M, Alkorta I, Elguero J
2084 - 2092	Approximate rate constants for nonideal diffusion and their application in a stochastic model Bullard JW
2093 - 2097	Rotational spectra of the Xe-(H2O)(2) van der Waals trimer: Xenon as a probe of electronic structure and dynamics Wen Q, Jager W
2098 - 2114	CH and C-2 measurements imply a radical pool within a pool in acetylene flames Schofield K, Steinberg M
2115 - 2121	Impact of ligand protonation on eigen-type metal complexation kinetics in aqueous systems van Leeuwen HP, Town RM, Buffle J
2122 - 2127	Reactions of 2,2'-azinobis-(3-ethylbenzthiazoline-6-sulfonate) dianion, ABTS(2-), with (OH)-O-center dot, (SCN)(2)(center dot-), and glycine or valine peroxyl radicals Gebicki JL, Maciejewska M
2128 - 2138	Estimation of dye configuration from conventional chiroptical spectra of porphyrin integrates: Combination of exciton theory with Monte Carlo molecular structural simulation Yamamura T, Mori T, Tsuda Y, Taguchi T, Josha N
2139 - 2147	Van der Waals complexes of small molecules with benzenoid rings: Influence of multipole moments on their mutual orientation Mishra BK, Sathyamurthy N
2148 - 2155	Geometries, stabilities, and growth patterns of the bimetal Mo-2-doped Si-n (n=9-16) clusters: A density functional investigation Han JG, Zhao RN, Duan YH
2156 - 2165	Ab initio study on the kinetics of hydrogen abstraction for the H+ alkene -> H-2+ alkenyl reaction class Huynh LK, Panasewicz S, Ratkiewicz A, Truong TN
2166 - 2171	Spectroscopic and DFT study of tungstic acid peroxocomplexes Barrio L, Campos-Martin JM, Fierro JLG
2172 - 2181	Thiamin deprotonation mechanism. Carbanion development stabilized by the LUMOs of thiazolium and pyrimidylimine working in tandem and release governed by a H-bond switch Dupre DB, Wong JL
2182 - 2192	Quadratic description of conical intersections: Characterization of critical points on the extended seam Sicilia F, Blancafort L, Bearpark MJ, Robb MA
2193 - 2199	Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules Li W, Li SH, Jiang YS
2200 - 2205	N-Nitrosation of amines by NO2 and NO: A theoretical study Zhao YL, Garrison SL, Gonzalez C, Thweatt WD, Marquez M
2206 - 2212	Analysis of nuclear quantum effects on hydrogen bonding Swalina C, Wang Q, Chakraborty A, Hammes-Schiffer S
2213 - 2219	Gas-phase reactivity of 2,7-dimethyl-[1,2,4]-triazepine thio derivatives toward Cu+ cation: A DFT study Safi Z, Lamsabhi AM
2220 - 2228	Structure, spectra, and rearrangement mechanism of PH2F3: Revisiting a classic problem in structural inorganic chemistry Villaume S, Strich A, Perera SA, Bartlett RJ
2229 - 2242	On the foundations of chemical reactivity theory Cohen MH, Wasserman A
2243 - 2247	Structure and conformational properties of N-pentafluorosulfur(sulfuroxide difluoride imide) SF5N=S(O)F-2: Vibrational analysis, gas electron diffraction, and quantum chemical calculations Alvarez RMS, Cutin EH, Mews R, Oberhammer H
2248 - 2252	Tautomeric and conformational properties of malonamide, NH2C(O)-CH2-C(O)NH2: Electron diffraction and quantum chemical study Belova NV, Oberhammer H, Girichev GV, Shlykov SA