Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.106, No.7 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (41 articles)

1107 - 1112	Influencing strong field excitation dynamics through molecular structure Moore NP, Markevitch AN, Levis RJ
1113 - 1121	Thermochemistry, reaction paths, and kinetics on the hydroperoxy-ethyl radical reaction with O-2: New chain branching reactions in hydrocarbon oxidation Bozzelli JW, Sheng C
1122 - 1130	The mechanism of surface electron ejection by laser excited metastable molecules Altunata S, Cunningham KL, Canagaratna M, Thom R, Field RW
1131 - 1143	Vibrational coherence due to promoting mode activity in the relaxation dynamics of the class III mixed-valence molecule [Ru2TIEDCl4](+) Marin TW, Homoelle BJ, Spears KG, Hupp JT, Spreer LO
1144 - 1151	State-to-state differential cross sections by velocity mapping for rotational excitation of CO by Ne Lorenz KT, Chandler DW, McBane GC
1152 - 1166	Ultrafast electron transfer in the [Co(Cp)(2)vertical bar V(CO)(6)] radical pair Marin TW, Homoelle BJ, Spears KG
1167 - 1172	Field-modulating modes of solvents for describing electrostatic intermolecular vibrational interactions in solution Torii H
1173 - 1182	Sampling phase space by a combined QM/MM ab initio Car-Parrinello molecular dynamics method with different (multiple) time steps in the quantum mechanical (QM) and molecular mechanical (MM) domains Woo TK, Margl P, Blochl PE, Ziegler T
1183 - 1189	Studies of the excited state dynamics of N2O2 by dissociative photodetachment of N2O2- Li RJ, Continetti RE
1190 - 1195	Theoretical calculations and infrared absorption spectra of ap-and sp-methyl vinyl ketone in solid Ar Sankaran K, Lee YP
1196 - 1204	Infrared spectra and density functional calculations for early first-row transition metal nitrosyls in solid neon Andrews L, Wang XF
1205 - 1209	Solvation of the Cl-center dot H2O complex in CCl4 clusters: The effect of solvent-mediated charge redistribution on the ionic H-bond Robertson WH, Weddle GH, Kelley JA, Johnson MA
1210 - 1219	Measuring heterogeneous uptake coefficients of gases on solid particle surfaces with a Knudsen cell reactor: Complications due to surface saturation and gas diffusion into underlying layers Li P, Al-Abadleh HA, Grassian VH
1220 - 1227	Uptake of HCl(g) and HBr(g) on ethylene glycol surfaces as a function of relative humidity and temperature Li YQ, Zhang HZ, Davidovits P, Jayne JT, Kolb CE, Worsnop DR
1228 - 1232	Study of the Bray-Liebhafsky reaction by on-line mass spectrometry Lanova B, Vrest'al J
1233 - 1240	Measurement of radical quantum yields from formaldehyde photolysis between 269 and 339 nm Smith GD, Molina LT, Molina MJ
1241 - 1247	Electron transfer properties of singlet oxygen and promoting effects of scandium ion Fukuzumi S, Fujita S, Suenobu T, Yamada H, Imahori H, Araki Y, Ito O
1248 - 1255	Proton transfer in anthocyanins and related flavylium salts. Determination of ground-state rate constants with nanosecond laser flash photolysis Macanita AL, Moreira PF, Lima JC, Quina FH, Yihwa C, Vautier-Giongo C
1256 - 1265	Mechanism of the reaction C2H5+O-2 from 298 to 680 K Kaiser EW
1266 - 1276	Investigation of barriers to conformational interchange in oligothiophenes and oligo(thienyl)furans Diaz-Quijada GA, Weinberg N, Holdcroft S, Pinto BM
1277 - 1285	Conformational analysis of oligothiophenes and oligo(thienyl)furans by use of a combined molecular dynamics/NMR spectroscopic protocol Diaz-Quijada GA, Weinberg N, Holdcroft S, Pinto BM
1286 - 1298	Excited states of iodide anions in water: A comparison of the electronic structure in clusters and in bulk solution Bradforth SE, Jungwirth P
1299 - 1315	Magnetic properties of organic molecular crystals via an algebraic Heisenberg Hamiltonian. Applications to WILVIW, TOLKEK, and KAXHAS nitronyl nitroxide crystals Deumal M, Bearpark MJ, Novoa JJ, Robb MA
1316 - 1326	A generalized-born solvation model for macromolecular hybrid-potential calculations Pellegrini E, Field MJ
1327 - 1335	Accurate prediction of acidity constants in aqueous solution via density functional theory and self-consistent reaction field methods Klicic JJ, Friesner RA, Liu SY, Guida WC
1336 - 1345	MD simulation studies of selective solvation in methanol-water mixtures: An effect of the charge density of a solute Hawlicka E, Swiatla-Wojcik D
1346 - 1356	Properties of C-C bonds in n-alkanes: Relevance to cracking mechanisms Hunter KC, East ALL
1357 - 1364	An ab initio investigation of the ground and excited electronic state properties of a series of bromine- and iodine-containing singlet carbenes Drake SA, Standard JM, Quandt RW
1365 - 1373	Vibrational analysis of methylcobalamin Andruniow T, Zgierski MZ, Kozlowski PM
1374 - 1380	Atom scrambling of linear C-5 in the gas phase: a joint experimental and theoretical study Dua S, Bowie JH
1381 - 1390	Relative stabilities of three low-energy tautomers of cytosine: A coupled cluster electron correlation study Fogarasi G
1391 - 1397	Theoretical study of the dipole-bound excited states of I-(H2O)(4) Vila FD, Jordan KD
1398 - 1405	Monitoring of the heterogroup twisting dynamics in phenol type molecules via different characteristic free-electron-transfer products Brede O, Hermann R, Naumann W, Naumov S
1406 - 1408	Long-lived gas-phase dianions containing tetrahedrally coordinated oxygen atoms: O(BN)(4)(2-) and O(C-2)(4)(2-) Dreuw A, Schweinsberg H, Cederbaum LS
1409 - 1418	The hydration free energy of aqueous Na+ and Cl- at high temperatures predicted by ab initio/classical free energy perturbation: 973 K with 0.535 g/cm(3) and 573 K with 0.725 g/cm(3) Liu WB, Sakane S, Wood RH, Doren DJ
1419 - 1424	Matrix isolation study of the reaction of CrCl2O2 with NH3: Synthesis and characterization of ClCr(O)(2)NH2 Anderson SR, Ault BS
1425 - 1440	Ab initio quantum chemical study of the coordination preferences and catalytic role of Cu+ ions in the dehydration reactions of hydroxyformaldoxime conformers and the oxidation of HCN to hydroxyformaldoxime by hydrogen peroxide Pantazis DA, Tsipis AC, Tsipis CA
1441 - 1449	N-amination of peptides: A theoretical study Aleman C
1450 - 1457	An ab initio study of the interaction of SCN- with a silver electrode: The prediction of vibrational frequencies Tielens F, Saeys M, Tourwe E, Marin GB, Hubin A, Geerlings P
1458 - 1464	Photodecarboxylation study of carboxy-substituted N-alkylphthalimides in aqueous solution: Time resolved UV-vis spectroscopy and conductometry Gorner H, Oelgemoller M, Griesbeck AG
1465 - 1472	Dehydrogenation vs oxygenation in photosensitized oxidation of 9-substituted 10-methyl-9,10-dihydroacridine in the presence of scandium ion Fukuzumi S, Fujita S, Suenobu T, Imahori H, Araki Y, Ito O