Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.116, No.48 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (22 articles)

11783 - 11795	Theoretical Study of the Dynamics and Kinetics of the O plus CS -> CO plus S Chemical Laser Reaction, Where CO Shows a Very High Vibrational Excitation Gamallo P, Francia R, Martinez R, Sayos R, Gonzalez M
11796 - 11805	Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field Assowe O, Politano O, Vignal V, Arnoux P, Diawara B, Verners O, van Duin ACT
11806 - 11816	Theoretical Study on the Ring-Opening of 1,3-Disilacyclobutane and H-2 Elimination Badran I, Rauk A, Shi YJ
11817 - 11822	Disproportionation Channel of Self-Reaction of Hydroxyl Radical, OH plus OH -> H2O + O, Studied by Time-Resolved Oxygen Atom Trapping Sangwan M, Krasnoperov LN
11823 - 11832	Thermochemistry of Alkali Metal Cation Interactions with Histidine: Influence of the Side Chain Armentrout PB, Citir M, Chen Y, Rodgers MT
11833 - 11845	Excitation Spectra of Cation and Anion Radicals of Several Unsaturated Hydrocarbons: Symmetry Adapted Cluster-Configuration Interaction Theoretical Study Honda Y, Shida T, Nakatsuji H
11846 - 11862	Combined Theoretical and Experimental Investigation of the Photodecarboxylation of Nitrophenylacetates and Its Implications for the Design of Improved ortho-Nitrobenzylic Caging Groups Mewes JM, Pepler E, Wachtveitl J, Dreuw A
11863 - 11869	Near-Infrared Surface-Enhanced Raman Spectroscopy (NIR-SERS) for the Identification of Eosin Y: Theoretical Calculations and Evaluation of Two Different Nanoplasmonic Substrates Greeneltch NG, Davis AS, Valley NA, Casadio F, Schatz GC, Van Duyne RP, Shah NC
11870 - 11879	Time-Dependent Density Functional Theory Assessment of UV Absorption of Benzoic Acid Derivatives Guo HB, He F, Gu BH, Liang LY, Smith JC
11880 - 11887	Infrared Spectra of M-eta(2)-C2H2 and HM-C CH Produced in Reactions of Laser-Ablated Group 6 Metal Atoms with Acetylene Cho HG, Lyon JT, Andrews L
11888 - 11895	Computational Insights on the Isomerization of Photochromic Oxazines Raymo FM
11896 - 11904	Nuclear Magnetic Shielding for Hydrogen in Selected Isolated Molecules Garbacz P, Jackowski K, Makulski W, Wasylishen RE
11905 - 11912	Theoretical Study of the Absorption Spectrum of a Photoisomerizable Iron Complex Zanna N, Monari A, Assfeld X
11913 - 11919	Photoionization Cross Sections and Asymmetry Parameters for the Valence Shell of Methanol Lavin C, Vega MV, Velasco AM
11920 - 11926	Buckyplates and Buckybowls: Examining the Effects of Curvature on pi-pi Interactions Kennedy MR, Burns LA, Sherrill CD
11927 - 11937	Improved Electronic Properties from Third-Order SCC-DFTB with Cost Efficient Post-SCF Extensions Kaminski S, Gaus M, Elstner M
11938 - 11945	Electrophilic Reactivity of Tetrabromorhodamine 123 is Bromine Induced: Convergent Interpretation through Complementary Molecular Descriptors Ferreira JAB, Sanchez-Coronilla A, Togashi DM, Ferreira H, Ascenso JR, Costa SMB
11946 - 11956	Nonexponential Solid State H-1 and F-19 Spin-Lattice Relaxation, Single-crystal X-ray Diffraction, and Isolated-Molecule and Cluster Electronic Structure Calculations in an Organic Solid: Coupled Methyl Group Rotation and Methoxy Group Libration in 4,4'-Dimethoxyoctafluorobiphenyl Fahey DP, Dougherty WG, Kassel WS, Wang XL, Beckmann PA
11957 - 11964	Elucidating Electronic Transitions from sigma Orbitals of Liquid n- and Branched Alkanes by Far-Ultraviolet Spectroscopy and Quantum Chemical Calculations Morisawa Y, Tachibana S, Ehara M, Ozaki Y
11965 - 11972	Hydrogen Bonding in Neutral and Cation Dimers of H2Se with H2O, H2S, and H2Se Joshi R, Ghanty TK, Mukherjee T, Naumov S
11973 - 11986	1H-Pyrrolo[3,2-h]quinoline: A Benchmark Molecule for Reliable Calculations of Vibrational Frequencies, IR Intensities, and Raman Activities Gorski A, Gawinkowski S, Herbich J, Krauss O, Brutschy B, Thummel RP, Waluk J
11987 - 11987	Influence of Auxiliary Ligands on the Photophysical Characteristics of a Series of Ruthenium(II)-Polypyridyl Complexes (vol 11, pg 10725, 2012) O'Neill L, Perdisatt L, O'Connor C