Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.107, No.44 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (30 articles)

9253 - 9256	The nonexistence of repulsive 1,3-diaxial interactions in monosubstituted cyclohexanes Cortes-Guzman F, Hernandez-Trujillo J, Cuevas G
9257 - 9268	Energy requirements for inverted CIDEP in reactions between e(aq)(-) or radical anions and phenoxyl radicals Ichino T, Fessenden RW
9269 - 9283	Photoinduced multistep energy and electron transfer in an oligoaniline-oligo(p-phenylene vinylene)-fullerene triad Ramos AM, Meskers SCJ, van Hal PA, Knol J, Hummelen JC, Janssen RAJ
9284 - 9294	Competition between C-C and C-H activation in reactions of neutral yttrium atoms with cyclopropane and propene Hinrichs RZ, Schroden JJ, Davis HF
9295 - 9300	Competition between C-C and C-H activation in reactions of neutral yttrium atoms with four butene isomers Schroden JJ, Wang CC, Davis HF
9301 - 9311	Vibronic participation of the bridging ligand in electron transfer and delocalization: New application of a three-state model in pyrazine-bridged mixed-valence complexes of trinuclear ruthenium clusters Londergan CH, Kubiak CP
9312 - 9318	Strong similarities in the local hydration environments of the bromide ion and the Cl-center dot CCl3 center dot ion-radical complex: Factors contributing to intramolecular distortions in the primary hydration shell Robertson WH, Weddle GH, Johnson MA
9319 - 9328	Photoelectron spectroscopy and ab initio study of B-3(-) and B-4(-) anions and their neutrals Zhai HJ, Wang LS, Alexandrova AN, Boldyrev AI
9329 - 9334	Infrared study of weakly bound hydrogen bonds in crystalline sodium sulfanilate dihydrate Cha YH, Snyder RG, Strauss HL
9335 - 9343	An infrared and theoretical study about the "XCN" band formation: Reactivity of HNCO with NH3 astrophysical ice laboratory analogues and the spontaneous production of OCN- Raunier S, Chiavassa T, Marinelli F, Allouche A, Aycard JP
9344 - 9356	Computational study of the geometry and properties of the metcars Ti8C12 and Mo8C12 Hou H, Muckerman JT, Liu P, Rodriguez JA
9357 - 9361	Rate constants for reaction of CH2FCH2F (HFC-152) and CH3CHF2 (HFC-152a) with hydroxyl radicals Wilson EW, Jacoby AM, Kukta SJ, Gilbert LE, DeMore WB
9362 - 9367	Infrared multiphoton Si isotope selective dissociation of phenyltrifluorosilane under free electron laser irradiation Chernyshev AV, Nomaru K, Petrov AK, Chesnokov EN, Gorelik SR, Kuibida LV, Akberdin RR, Kuroda H
9368 - 9373	Vacuum ultraviolet laser-induced fluorescence detection of O(S-1) atom produced in the 193 nm photolysis of ozone Takahashi K, Nakayama T, Matsumi Y
9374 - 9379	Reaction of propargyl with oxygen Dong F, Wang SF, Kong FA
9380 - 9386	First principles calculations of aqueous pK(a) values for organic and inorganic acids using COSMO-RS reveal an inconsistency in the slope of the pK(a) scale Klamt A, Eckert F, Diedenhofen M, Beck ME
9387 - 9392	Sigma bond activation by cooperative interaction: B++CH4+nH(2) Gellene GI
9393 - 9402	Modeling a carbonyl group taking into account back-donation effects through the effective group potential method Bessac F, Alary F, Poteau R, Heully JL, Daudey JP
9403 - 9408	Analysis of electron spectra of carbon allotropes (diamond, graphite, fullerene) by density functional theory calculations using the model molecules Endo K, Koizumi S, Otsuka T, Ida T, Morohashi T, Onoe J, Nakao A, Kurmaev EZ, Moewes A, Chong DP
9409 - 9414	DFT studies on Schiff base formation of vitamin B-6 analogues Salva A, Donoso J, Frau J, Munoz F
9415 - 9421	Theoretical study of the structure and bonding of a metal-DNA base complex: Al-guanine Moussatova A, Vazquez MV, Martinez A, Dolgounitcheva O, Zakrzewski VG, Ortiz JV, Pedersen DB, Simard B
9422 - 9427	New criterion of aromaticity and implications for the (4n+2)pi rule Sakai S
9428 - 9433	Aromatic systems as charge insulators: Their simultaneous interaction with anions and cations Alkorta I, Elguero J
9434 - 9446	Creating three pentacoordinated carbons in a six-membered ring. An atoms-in-molecules and electron-localization function study on the trishomocyclopropenyl cation and phosphorus, sulfur, arsenic, and selenium analogues Werstiuk NH, Wang YG
9447 - 9455	Isoguanine: From base pair to tetrad Gu JD, Leszczynski J
9456 - 9462	Mechanisms of ligand exchange reactions, A quantum chemical study of the reaction UO22+(Aq)+HF(Aq) -> UO2F+(Aq)+H+(Aq) Toraishi T, Privalov T, Schimmelpfennig B, Wahlgren U, Grenthe I
9463 - 9478	Hybrid density functional theory predictions of low-temperature dimethyl ether combustion pathways. II. Chain-branching energetics and possible role of the Criegee intermediate Andersen A, Carter EA
9479 - 9485	Energetics and structures of adamantane and the 1-and 2-adamantyl radicals, cations, and anions Yan G, Brinkmann NR, Schaefer HF
9486 - 9490	Neutral cobalt-carbonyl bond energy by combined threshold photoelectron photoion coincidence and He(I) photoelectron spectroscopy Sztaray B, Szepes L, Baer T
9491 - 9494	UV-induced degradation rates of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) Williams DL, Timmons JC, Woodyard JD, Rainwater KA, Lightfoot JM, Richardson BR, Burgess CE, Heh JL