Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.106, No.46 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (57 articles)

10969 - 10976	Thermal fluctuations of the unusually symmetric and stable superoxide tetrahydrate complex: An ab initio molecular dynamics study Kuo IFW, Tobias DJ
10977 - 10984	A direct ab initio trajectory study on the gas-phase S(N)2 reaction OH-+CH3Cl -> CH3OH+Cl- Tachikawa H, Igarashi M, Ishibashi T
10985 - 10990	Photoprocesses of thiacarbocyanine monomers, dimers, and aggregates bound to polyanions Slavnova TD, Chibisov AK, Gorner H
10991 - 10998	Small reorganization energy of intramolecular electron transfer in fullerene-based dyads with short linkage Ohkubo K, Imahori H, Shao JG, Ou ZP, Kadish KM, Chen YH, Zheng G, Pandey RK, Fujitsuka M, Ito O, Fukuzumi S
10999 - 11007	High overtones of the C-H stretching vibrations in anisole and thioanisole Gellini C, Moroni L, Muniz-Miranda M
11008 - 11016	Vibrational Raman and Raman optical activity spectra of D-lactic acid, D-lactate, and D-glyceraldehyde: Ab initio calculations Pecul M, Rizzo A, Leszczynski J
11017 - 11024	Photodissociation of propylene sulfide at 193 nm: A photofragment translational spectroscopy study with VUV synchrotron radiation Qi F, Suits AG
11025 - 11028	A Gaussian-3 study of the photodissociation channels of propylene sulfide Lau JKC, Li WK, Qi F, Suits AG
11029 - 11033	Hydrogen-atom tunneling of 2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone in a low-temperature argon matrix studied by FTIR spectroscopy Akai N, Kudoh S, Takayanagi M, Nakata M
11034 - 11044	Temperature-independent rate of electron-transfer between a cobalt(II) and a ruthenium(III) of doublet electronic configuration Torieda H, Yoshimura A, Nozaki K, Sakai S, Ohno T
11045 - 11053	Delayed fluorescence and phosphorescence from polyphenylquinoxalines Hayer A, Bassler H, Falk B, Schrader S
11054 - 11063	Investigation of interporphyrin charge resonance of dihedral angle controlled porphyrin dimers by resonance Raman spectroscopy and MO approaches Jeong DH, Jang SM, Hwang IW, Kim D, Yoshida N, Osuka A
11064 - 11069	Absorption spectrum of singlet oxygen (a(1)Delta(g)-> b(1)Sigma(+)(g)) in D2O: Enabling the test of a model for the effect of solvent on oxygen's radiative transitions Andersen LK, Ogilby PR
11070 - 11074	A new electronic state of aniline observed in the transient IR absorption spectrum from S-1 in a supersonic jet Ebata T, Minejima C, Mikami N
11075 - 11082	Temperature-dependent rate and equilibrium constants for Br center dot(aq)+Br-(aq)<-> Br-2(-center dot)(aq) Liu Y, Pimentel AS, Antoku Y, Giles BJ, Barker JR
11083 - 11092	Measurement of condensed-phase reaction kinetics in the aerosol phase using single particle mass spectrometry Mahadevan R, Lee D, Sakurai H, Zachariah MR
11093 - 11097	Kinetics of the NCN radical Baren RE, Hershberger JF
11098 - 11106	Reduction of substituted benzenediazonium salts by solvated electrons in aqueous neutral solution studied by pulse radiolysis Daasbjerg Y, Sehested K
11107 - 11114	Spectroscopy of hydrothermal reactions 22. The effects of cations on the decarboxylation kinetics of trifluoroacetate, cyanoacetate, propiolate, and malonate ions Miksa D, Li J, Brill TB
11115 - 11122	Unusual temperature dependence of proton transfer. 2. Excited-state proton transfer from photoacids to water Cohen B, Leiderman P, Huppert D
11123 - 11126	Effects of metal ions distinguishing between one-step hydrogen-and electron-transfer mechanisms for the radical-scavenging reaction of (+)-catechin Nakanishi I, Miyazaki K, Shimada T, Ohkubo K, Urano S, Ikota N, Ozawa T, Fukuzumi S, Fukuhara K
11127 - 11129	Thermochemical properties of alpha-hydroxy-alkoxyl radicals in aqueous solution Merenyi G, Lind J, Goldstein S
11130 - 11134	Formation and reaction of Br-2(center dot-) radicals in the ionic liquid methyltributylammonium bis(trifluoromethylsulfonyl)imide and in other solvents Grodkowski J, Neta P
11135 - 11140	Rate coefficients and products of ethyl and vinyl cross-radical reactions Fahr A, Tardy DC
11141 - 11149	Missing thermochemical groups for large unsaturated hydrocarbons: Contrasting predictions of G2 and CBS-Q Sumathi R, Green WH
11150 - 11161	Photochemistry of CH2BrCl: An ab initio and dynamical study Rozgonyi T, Gonzalez L
11162 - 11167	The molecular structures, energetics, and nature of interactions in Ar-n-N2H+ (n=1-12) complexes Sheng YH, Gora RW, Roszak S, Kaczorowska M, Leszczynski J
11168 - 11172	A computational study of the isomerization of prolyl amides as catalyzed by intramolecular hydrogen bonding Rankin KN, Boyd RJ
11173 - 11180	Experimental and computational thermochemistry of 2-and 3-thiophenecarboxylic acids Temprado M, Roux MV, Jimenez P, Davalos JZ, Notario R
11181 - 11189	Reactivity of HNC with small hydrocarbon radicals Petrie S
11190 - 11196	Theoretical study of microscopic solvation of ammonia in water clusters: NH3(H2O)(n), n=3, 4 Bacelo DE
11197 - 11204	Computational probes into the basis of silver ion chromatography. II. Silver(I)-olefin complexes Kaneti J, de Smet LCPM, Boom R, Zuilhof H, Sudholter EJR
11205 - 11214	Theoretical study on the alkaline and neutral hydrolysis of succinimide derivatives in deamidation reactions Konuklar FA, Aviyente V, Lopez MFR
11215 - 11220	Counterion effects on the cation-pi interaction between alkaline earth cations and benzene Cheng YH, Liu L, Fu Y, Chen R, Li XS, Guo QX
11221 - 11226	Partially charged H5O2 as a chemical switch: A bond order and atoms in molecules study of hydrogen bonding determined by surrounding groups Green ME
11227 - 11233	A density functional study of the Claisen rearrangement of allyl aryl ether, allyl arylamine, allyl aryl thio ether, and a series of meta-substituted molecules through reactivity and selectivity profiles Gomez B, Chattaraj PK, Chamorro E, Contreras R, Fuentealba P
11234 - 11239	Theoretical study of the Zn-67 electric-field-gradient tensors in zinc(II) coordination complexes Ida R, Wu G
11240 - 11247	ARe hydrogen bonds unique among weak interactions in their ability to mediate electronic coupling? Cukier E, Daniels S, Vinson E, Cave RJ
11248 - 11253	Dehalogenation of 5-halouracils after low energy electron attachment: A density functional theory investigation Li XF, Sanche L, Sevilla MD
11254 - 11261	Theoretical study of 9-beta-D-erythrofuranosyladenine and corresponding carbocyclic analogues. Evidence for a base-activated conformational lock Akdag A, Carver CM, McKee ML, Schneller SW
11262 - 11270	Electron delocalization in atomic and molecular systems Mitrasinovic PM
11271 - 11276	Thermochemistry of chlorine fluorides ClFn, n=1-7, and their singly charged cations and anions: A Gaussian-3 and Gaussian-3X study Law CN, Chien SH, Li WK, Cheung YS
11277 - 11282	Structure and thermodynamics of uranium(VI) complexes in the gas phase: A comparison of experimental and ab initio data Privalov T, Schimmelpfennig B, Wahlgren U, Grenthe I
11283 - 11308	HOMO-LUMO gap as an index of molecular size and structure for polycyclic aromatic hydrocarbons (PAHs) and asphaltenes: A theoretical study. I Ruiz-Morales Y
11309 - 11326	Kinetics and mechanism of the OH+C6H6 reaction: A detailed analysis with first-principles calculations Tokmakov IV, Lin MC
11327 - 11337	First principles examination of the acetylene-water clusters, HCCH-(H2O)(x), x=2, 3, and 4 Tzeli D, Mavridis A, Xantheas SS
11338 - 11346	Interaction of water molecules with cytosine tautomers: An excited-state quantum chemical investigation Shukla MK, Leszczynski J
11347 - 11353	Exploring the mechanism for the synthesis of silsesquioxanes. 3. The effect of substituents and water Kudo T, Gordon MS
11354 - 11360	A theoretical investigation of the ground and excited states of selected Ru and Os polypyridyl molecular dyes Guillemoles JF, Barone V, Joubert L, Adamo C
11361 - 11370	Valence bond Modeling of barriers in the nonidentity hydrogen abstraction reactions, X'center dot+H-X -> X'-H+X center dot (X' not equal X = CH3, SiH3, GeH3, SnH3, PbH3) Song LC, Wu W, Dong KM, Hiberty PC, Shaik S
11371 - 11374	Many reactive fullerenes tend to form stable metallofullerenes Aihara J
11375 - 11379	Determination of C-13 chemical shift tensors in the presence of hydrogen bonding and N-14 quadrupolar coupling: p-aminosalicylic acid, isoniazid, and pyrazinamide Barich DH, Clawson JS, Stueber D, Strohmeier M, Pugmire RJ, Grant DM
11380 - 11393	Comparative study on the interaction of scandium and copper atoms with small silicon clusters Xiao CY, Abraham A, Quinn R, Hagelberg F, Lester WA
11394 - 11399	Comparative analysis of packet and trigger waves originating from a finite wavelength instability Vanag VK, Epstein IR
11400 - 11407	Excited-state properties of the four stereoisomers of 1-(9-anthryl)-4-phenyl-1,3-butadiene: Evidence of adiabatic and diabatic deactivation pathways Bartocci G, Marri E, Spalletti A
11408 - 11413	Heavy ion radiolysis of liquid benzene LaVerne JA, Araos MS
11414 - 11414	Biography of G. Wilse Robinson (vol 106A, pg 7469, 2002) Fleming GR, Colson SD, Quitevis EL