Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.110, No.3 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (47 articles)

831 - 842	Relations between transport coefficients and their density and temperature dependence Eu BC
843 - 850	Photodissociation of propargyl chloride at 193 nm McCunn LR, Bennett DIG, Butler LJ, Fan HY, Aguirre F, Pratt ST
851 - 860	Resonance Raman investigation of the short-time photodissociation dynamics of the charge-transfer absorption of the I-2-benzene complex in benzene solution Weng KF, Shi Y, Zheng XM, Phillips DL
861 - 867	Effect of solvation on pinched cone-pinched cone interconversion of tetraethoxycalix[4]arene and tetraethoxythiacalix[4]arene Matousek J, Kulhanek P, Cajan M, Koca J
868 - 874	C-13 NMR relaxation rates in the ionic liquid 1-ethyl-3-methylimidazolium butanesulfonate Heimer NE, Wilkes JS, Wahlbeck PG, Carper WR
875 - 883	Evidence of site-specific fragmentation on thioacetic acid, CH3C(O)SH, irradiated with synchrotron radiation around the S 2p and O 1s regions Erben MF, Gerones M, Romano RM, Della Vedova CO
884 - 891	Photoinduced processes in a tricomponent molecule consisting of diphenylaminofluorene-dicyanoethylene-methano[60]fullerene El-Khouly ME, Padmawar P, Araki Y, Verma S, Chiang LY, Ito O
892 - 900	Matrix isolation investigation of the photochemical reaction of methyl-substituted benzenes with CrCl2O2 Hoops MD, Ault BS
901 - 907	Matrix isolation study of the reactions of CrO2Cl2 with a series of silanes Goldberg N, Ault BS
908 - 912	Structural evolution of anionic silicon clusters Si-N (20 <= n <= 45) Bai J, Cui LF, Wang JL, Yoo SH, Li X, Jellinek J, Koehler C, Frauenheim T, Wang LS, Zeng XC
913 - 920	CH-stretching overtone spectra of cis- and trans-1,3-pentadiene Waldrom RJ, Kuschel M, Kjaergaard HG, Henry BR
921 - 925	Conformational composition of cyclopentadienylphosphine investigated by microwave spectroscopy and quantum chemical calculations Mollendal H, Cole GC, Guillemin JC
926 - 930	Kinetic energy of free electrons affects MALDI positive ion yield via capture cross-section Dashtiev M, Frankevich V, Zenobi R
931 - 935	Photogeneration of distant radical pairs in aqueous pyruvic acid glasses Guzman MI, Colussi AJ, Hoffmann MR
936 - 943	Kinetics of the gas-phase reaction of OH with HCl Bryukov MG, Dellinger B, Knyazev VD
944 - 950	Insights into photodissociation dynamics of propionyl chloride from ab initio calculations and molecular dynamics Simulations Chen SL, Fang WH
951 - 958	Magnesium sulfate aerosols studied by FTIR spectroscopy: Hygroscopic properties, supersaturated structures, and implications for seawater aerosols Zhao LJ, Zhang YH, Wei ZF, Cheng H, Li XH
959 - 970	Gas-phase uranyl-nitrile complex ions Van Stipdonk MJ, Chien W, Bulleigh K, Wu Q, Groenewold GS
971 - 976	Global dynamic optimization for parameter estimation in chemical kinetics Singer AB, Taylor JW, Barton PI, Green WH
977 - 989	Determination of the rate constant for the radical-radical reaction NCO(X-2 Pi)+CH3(X(2)A(2)'') at 293 K and an estimate of possible product channels Gao YD, MacDonald RG
990 - 996	Uncatalyzed reactions in the classical Belousov-Zhabotinsky system. 2. The malonic acid-bromate reaction in acidic media Onel L, Bourceanu G, Bitter I, Wittmann M, Noszticzius Z
997 - 1004	Structures, electron affinities, and harmonic vibrational frequencies of C6H5X/C6H5X- (X = N, S, NH, PH, CH2, and SiH2) Xu WG, Gao AF
1005 - 1013	Improved prediction of heats of formation of energetic materials using quantum mechanical calculations Byrd EFC, Rice BM
1014 - 1021	First hyperpolarizability of a sesquifulvalene transition metal complex by time-dependent density-functional theory Hieringer W, Baerends EJ
1022 - 1030	Theoretical study of the electronic nonadiabatic transitions in the photoelectron spectroscopy of F2O Krishnan GM, Ghosal S, Mahapatra S
1031 - 1040	On the limits of highest-occupied molecular orbital driven reactions: The frontier effective-for-reaction molecular orbital concept da Silva RR, Ramalho TC, Santos JM, Figueroa-Villar JD
1041 - 1045	Ab initio/GIAO-CCSD(T) study of propenoyl (H2C=CH-CO+) and isopentenoyl ((CH3)(2)C=CH-CO+) cations and their superelectrophilic protonated dications Rasul G, Prakash GKS, Olah GA
1046 - 1051	Ab initio study of neutral and charged SinNap(+) (n <= 6, p <= 2) clusters Sporea C, Rabilloud F, Allouche AR, Frecon M
1052 - 1059	Quantum chemical study of the interaction of the short-chain poly(oxyethylene)s CH3(OCH2CH2)(m)OCH3 (C1EmC1; m = 1 and 2) with a water molecule in the gas phase and in solutions Wahab SA, Harada T, Matsubara T, Aida M
1060 - 1064	Energy correctors for accurate prediction of molecular energies Seminario JM, Maffei MG, Agapito LA, Salazar PF
1065 - 1071	Influence of N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds on the O-17 NMR tensors in crystalline uracil: Computational study Ida R, De Clerk M, Wu G
1072 - 1077	Electronic structure and molecular properties of the heptacyanorhenate [Re(CN)(7)](3-) and [Re(CN)(7)](4-) complexes David J, Mendizabal F, Arratia-Perez R
1078 - 1083	X, A, B, C, and D states of the C6H5F+ ion studied using multiconfiguration wave functions Yu SY, Huang MB, Li WZ
1084 - 1093	Careful scrutiny of the philicity concept Roy DR, Parthasarathi R, Padmanabhan J, Sarkar U, Subramanian V, Chattaraj PK
1094 - 1099	Complex formation of trimethylaluminum and trimethylgallium with ammonia: Evidence for a hydrogen-bonded adduct Wang GT, Creighton JR
1100 - 1105	Electron localization function in full-potential representation for crystalline materials Ormeci A, Rosner H, Wagner FR, Kohout M, Grin Y
1106 - 1117	Alkali cation extraction by calix[4]crown-6 to room-temperature ionic liquids. The effect of solvent anion and humidity investigated by molecular dynamics simulations Sieffert N, Wipff G
1118 - 1127	Solvent-induced conformational changes of O-phenyl-cinchonidine: A theoretical and VCD spectroscopy study Vargas A, Bonalumi N, Ferri D, Baiker A
1128 - 1133	Ab initio study of hydrogen bonding and proton transfer in 3 : 1 FH : NH3 and FH : collidine complexes: Structures and one- and two-bond coupling constants across hydrogen bonds Del Bene JE, Elguero J
1134 - 1144	Extending, and repositioning, a thermochemical ladder: High-level quantum chemical calculations on the sodium cation affinity scale Bloomfield J, Davies E, Gatt P, Petrie S
1145 - 1151	Charge-transfer pi pi* excited state in the 7-azaindole dimer. A hybrid configuration interactions singles/time-dependent density functional theory description Gelabert R, Moreno M, Lluch JM
1152 - 1162	Electronic properties of anthracene derivatives for blue light emitting electroluminescent layers in organic light emitting diodes: A density functional theory study Raghunath P, Reddy MA, Gouri C, Bhanuprakash K, Rao VJ
1163 - 1170	Radical cations from dicyclopropylidenemethane and its octamethyl derivative Bally T, Muller B, Gerson F, Qin XZ, von Seebach M, Kozhushkov SI, de Meijere A, Borovkov VI, Potashov PA
1171 - 1176	Electronic structure and redox properties of the open-shell metal-carbide endofullerene SC3C2@C-80: A density functional theory investigation Tan K, Lu X
1177 - 1189	[2.2]paracyclophane-bridged mixed-valence compounds: Application of a generalized Mulliken-Hush three-level model Amthor S, Lambert C
1190 - 1195	Inelastic neutron scattering study of water in hydrated LTA-type zeolites Corsaro C, Crupi V, Majolino D, Parker SF, Venuti V, Wanderlingh U
1196 - 1200	Multi-frequency ESR study of the polycrystalline phenoxyl radical of alpha-(3,5-Di-tert-butyl-4-hydroxyphenyl)-N-tert-butylnitrone in the diamagnetic matrix Yamaji T, Noda Y, Yamauchi S, Yamauchi J