Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.112, No.12 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (31 articles)

2507 - 2510	Isotope effects in isotope-exchange reactions: Evidence for a large C-12/C-13 kinetic isotope effect in the gas phase de Petris G, Troiani A
2511 - 2514	Excited state hydrogen bond dynamics: Coumarin 102 in acetonitrile-water binary mixtures Wells NP, McGrath MJ, Siepmann JI, Underwood DF, Blank DA
2515 - 2518	Near-infrared photoluminescence from a plutonyl ion Wilkerson MP, Berg JM
2519 - 2525	Anisotropic pseudorotation of the photoexcited triplet state of fullerene C-60 in molecular glasses studied by pulse EPR Uvarov MN, Kulik LV, Bizin MA, Ivanova VN, Zaripov RB, Dzuba SA
2526 - 2532	Real-time observation of the spin-state mixing process of a micellized radical pair in weak magnetic fields by nanosecond fast field switching Miura T, Murai H
2533 - 2542	Photoinduced electron transfer of N-[(3-and 4-diarylamino)phenyl]-1,8-naphthalimide dyads: Orbital-orthogonal approach in a short-linked D-A system Takahashi S, Nozaki K, Kozaki M, Suzuki S, Keyaki K, Ichimura A, Matsushita T, Okada K
2543 - 2552	Rotationally resolved IR-diode laser studies of ground-state CO2 excited by collisions with vibrationally excited pyridine Johnson JA, Kim K, Mayhew M, Mitchell DG, Sevy ET
2553 - 2562	Non-RRKM dynamics in the CH3O2+NO reaction system Stimac PJ, Barker JR
2563 - 2571	Impact of ligand protonation on higher-order metal complexation kinetics in aqueous systems Town RM, van Leeuwen HP
2572 - 2578	Infrared-vacuum ultraviolet pulsed field ionization-photoelectron study of C2H4+ using a high-resolution infrared laser Xing X, Reed B, Bahng MK, Ng CY
2579 - 2588	Sensitivity analysis of uncertainty in model prediction Russi T, Packard A, Feeley R, Frenklach M
2589 - 2597	Synthesis and characterization of protonated zirconium trisilicate and its exchange phases with strontium Fewox CS, Clearfield A
2598 - 2603	Effect of substituting oxygen for terminal nitrogen in aniline oligomers: A DFT comparison of hydroxyl and amino terminated aniline trimers Sein LT
2604 - 2609	A quantum mechanical study of the decomposition of CF3OCF3 and CF3CF2OCF2CF3 in the presence of AlF3 Jiang BW, Keffer DJ, Edwards BJ
2610 - 2617	Theoretical investigation of small polyatomic ions observed in inductively coupled plasma mass spectrometry: HxCO+ and HxN2+ (x=1, 2, 3) Sears KC, Ferguson JW, Dudley TJ, Houk RS, Gordon MS
2618 - 2627	Ab initio calculations on the thermodynamic properties of azaspiropentanes Richard RM, Ball DW
2628 - 2633	Coordination studies of Al-EDTA in aqueous solution Coskuner O, Jarvis EAA
2634 - 2639	On achieving experimental accuracy from molecular dynamics simulations of flexible molecules: Aqueous glycerol Yongye AB, Foley BL, Woods RJ
2640 - 2647	NMR solvent shifts of acetonitrile from frozen density embedding calculations Bulo RE, Jacob CR, Visscher L
2648 - 2657	Theoretical investigation of molecular properties of the first excited state of the phenoxyl radical Cheng CW, Lee YP, Witek HA
2658 - 2668	Toward calculations of the Xe-129 chemical shift in Xe@C-60 at experimental conditions: Relativity, correlation, and dynamics Straka M, Lantto P, Vaara J
2669 - 2676	Born-oppenheimer symmetry breaking in the (C)over-tilde state of NO2: Importance of static and dynamic correlation effects Bera PP, Yamaguchi Y, Schaefer HF
2677 - 2682	Generalized van Vleck perturbation theory (GVVPT2) study of the excited states of benzene and the azabenzenes Devarajan A, Gaenko AV, Khait YG, Hoffmann MR
2683 - 2692	Electronic structure of LaF+ and LaF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory Moriyama H, Watanabe Y, Nakano H, Tatewaki H
2693 - 2701	Theoretical study of the reaction mechanism of HCN+ and CH4 of relevance to Titan's ion chemistry Li Y, Liu HL, Huang XR, Geng CY, Sun CC, Tang AC
2702 - 2712	Semiempirical double-hybrid density functional with improved description of long-range correlation Benighaus T, DiStasio RA, Lochan RC, Chai JD, Head-Gordon M
2713 - 2720	Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solution Valiev M, Bylaska EJ, Dupuis M, Tratnyek PG
2721 - 2727	How to determine whether intramolecular H center dot center dot center dot H interactions can be classified as dihydrogen bonds Alkorta M, Elguero J, Grabowski SJ
2728 - 2737	Inelastic scattering with Chebyshev polynomials and preconditioned conjugate gradient minimization Temel B, Mills G, Metiu H
2738 - 2742	Controllability and observability of the photophysical system of intermolecular two-state excited-state processes Boens N, Novikov E, Ameloot M
2743 - 2746	Ab initio prediction of the potential energy surface and vibration-rotation energy levels of CaCl2 Koput J