Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.114, No.2 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (67 articles)

689 - 703	Detailed Kinetic Monte Carlo Simulations of Graphene-Edge Growth Whitesides R, Frenklach M
704 - 714	Excited-State Dynamics and Two-Photon Absorption Cross Sections of Fluorescent Diphenyl-Tin(IV) Derivatives with Schiff Bases: A Comparative Study of the Effect of Chelation from the Ultrafast to the Steady-State Time Scale Zugazagoitia JS, Maya M, Damian-Zea C, Navarro P, Beltran HI, Peon J
715 - 720	Nuclear Magnetic Resonance Parameters of Water Hexamers Bilalbegovic G
721 - 724	Quantum Chemical Study on UV-vis Spectra of Microhydrated Iodine Dimer Radical Anion Pathak AK, Mukherjee T, Maity DK
725 - 729	Energy Dynamics in the Bray-Liebhafsky Oscillatory Reaction Stanisavljev DR
730 - 734	Conical Intersection Is Responsible for the Fluorescence Disappearance below 365 nm in Cyclopropanone Cui GL, Ai YJ, Fang WF
735 - 740	Nascent Vibrational Energy Distributions of O-2(X-3 Sigma(-)(g), v=6-13) Generated in the Photolysis of O-3 at 266 nm Watanabe S, Usuda SY, Kohguchi H, Yamasaki K
741 - 744	Combustion Parametric Optimization for All Gas-Phase Iodine Laser Driven by D-2/NF3/DCI Combustion and Self-Pooling of NCI(a) Catalyzed by NF(a)/NF(b) Tang SK, Duo LP, Sang FT, Yu HJ, Wang J, Jin YQ
745 - 754	Nonadiabatic Hybrid Quantum and Molecular Mechanic Simulations of Azobenzene Photoswitching in Bulk Liquid Environment Bockmann M, Doltsinis NL, Marx D
755 - 764	Direct Observation of Roaming Radicals in the Thermal Decomposition of Acetaldehyde Sivaramakrishnan R, Michael JV, Klippenstein SJ
765 - 777	Roaming Radical Kinetics in the Decomposition of Acetaldehyde Harding LB, Georgievskii Y, Klippenstein SJ
778 - 783	Static Magnetic Field Effect on the Fremy's Salt-Ascorbic Acid Chemical Reaction Studied by Continuous-Wave Electron Paramagnetic Resonance Catallo N, Colacicchi S, Carnicelli V, Di Giulio A, Lucari F, Gualtieri G
784 - 793	Time-Resolved Gas-Phase Kinetic, Quantum Chemical and RRKM Studies of Reactions of Silylene with Cyclic Ethers Becerra R, Cannady JP, Goulder O, Walsh R
794 - 803	Unimolecular HCI and HF Elimination Reactions of 1,2-Dichloroethane, 1,2-Difluoroethane, and 1,2-Chlorofluoroethane: Assignment of Threshold Energies Duncan JR, Solaka SA, Setser DW, Holmes BE
804 - 810	Dissociative Photoionization Study of Neopentane: A Path to an Accurate Heat of Formation of the t-Butyl Ion, t-Butyl Iodide, and t-Butyl Hydroperoxide Stevens WR, Walker SH, Shuman NS, Baer T
811 - 816	Proton Phototransfers in Doubly Hydrogen Bonded Dimers: The Photophysics of 6,7,8,9-Tetrahydro-5H-pyrido[2,3-b]indole Dimers Catalan J
817 - 832	Fully and Partially Coherent Pathways in Multiply Enhanced Odd-Order Wave-Mixing Spectroscopy Mathew NA, Yurs LA, Block SB, Pakoulev AV, Kornau KM, Sibert EL, Wright JC
833 - 838	Computational Studies on Metathetical and Redox Processes of HOCl in the Gas Phase: (II) Reactions with ClOx (x=1-4) Xu ZF, Lin MC
839 - 846	Thermal Decomposition of HN3 Knyazev VD, Korobeinichev OP
847 - 853	Photoelectron Circular Dichroism Spectroscopy in an Orbitally Congested System: The Terpene Endoborneol Garcia GA, Soldi-Lose H, Nahon L, Powis I
854 - 860	Coordination of Trivalent Metal Cations to Peptides: Results from IRMPD Spectroscopy and Theory Prell JS, Flick TG, Oomens J, Berden G, Williams ER
861 - 866	Dihalide and Pseudohalide Radical Anions as Oxidizing Agents in Nonaqueous Solvents Michalski R, Sikora A, Adamus J, Marcinek A
867 - 878	Long Bonds and Short Barriers: Ionization and Isomerization of Alkyl Nitriles Mayer PM, Guest MF, Cooper L, Shpinkova LG, Rennie EE, Holland DMP, Shaw DA
879 - 883	Tunable Wavelength Soft Photoionization of Ionic Liquid Vapors Strasser D, Goulay F, Belau L, Kostko O, Koh C, Chambreau SD, Vaghjiani GL, Ahmed M, Leone SR
884 - 890	Photoisomerization and Thermal Isomerization of Shuttlecock- and Bowl-Equipped (Phenylazo)pyridines Suwa K, Otsuki J, Goto K
891 - 897	Infrared Spectra of CH2=Zr(H)NC, CH3-ZrNC, and eta(2)-Zr(NC)-CH3 Produced by Reactions of Laser-Ablated Zr Atoms with Acetonitrile Cho HG, Andrews L
898 - 903	Effects of the Polymorphic Transformation of Glutaric Acid Particles on Their Deliquescence and Hygroscopic Properties Yeung MC, Ling TY, Chan CK
904 - 912	Isomer-Selective Study of the OH Initiated Oxidation of Isoprene in the Presence of O-2 and NO. I. The Minor Inner OH-Addition Channel Greenwald EE, Ghosh B, Anderson KC, Dooley KS, Zou P, Selby T, Osborn DL, Meloni G, Taatjes CA, Goulay F, North SW
913 - 934	Chemical Composition of Gas- and Aerosol-Phase Products from the Photooxidation of Naphthalene Kautzman KE, Surratt JD, Chan MN, Chan AWH, Hersey SP, Chhabra PS, Dalleska NF, Wennberg PO, Flagan RC, Seinfeld JH
935 - 941	Ice Nucleation onto Arizona Test Dust at Cirrus Temperatures: Effect of Temperature and Aerosol Size on Onset Relative Humidity Kanji ZA, Abbattt JPD
942 - 948	Desorption of Polycyclic Aromatic Hydrocarbons from a Soot Surface: Three- to Five-Ring PAHs Guilloteau A, Bedjanian Y, Nguyen ML, Tomas A
949 - 955	How Does Energized NCCCCCN Lose Carbon in the Gas Phase? A Joint Experimental and Theoretical Study Wang TF, Dua S, Bowie JH
956 - 964	Pressure and Temperature Dependence of Ethyl Nitrate Formation in the C2H5O2 + NO Reaction Butkovskaya N, Kukui A, Le Bras G
965 - 972	Bipolar Host Molecules for Efficient Blue Electrophosphorescence: A Quantum Chemical Design Gu X, Zhang HY, Fei T, Yang B, Xu H, Ma YG, Liu XD
973 - 979	Relative Complexation Energies for Li+ Ion in Solution: Molecular Level Solvation Versus Polarizable Continuum Model Study Eilmes A, Kubisiak P
980 - 986	Analyses of the Infrared Absorption Bands of (NO3)-N-15 in the 1850-3150 cm(-1) Region Ishiwata T, Nakano Y, Kawaguchi K, Hirota E, Tanaka I
987 - 993	Influence of Molecular Oxide Cages on Metal Carbonyls Earley CW
994 - 1007	Thermochemistry and Electronic Structure of Small Boron Clusters (B-n, n=5-13) and Their Anions Tai TB, Grant DJ, Nguyen MT, Dixon DA
1008 - 1016	Theoretical Study of the Peripheral Disulfide Bridge Substituent Effects on the Antioxidant Properties of Naphthyridine Diol Derivatives Yu A, Wang J, Xue XS, Wang YJ
1017 - 1022	Sampling the Conformation Space of FAD in Water-Methanol Mixtures through Molecular Dynamics and Fluorescence Measurements Radoszkowicz L, Huppert D, Nachliel E, Gutman M
1023 - 1028	Examining the Planarity of Poly(3,4-ethylenedioxythiophene): Consideration of Self-Rigidification, Electronic, and Geometric Effects Poater J, Casanovas J, Sola M, Aleman C
1029 - 1031	Two Conformers Observed and Characterized in Isobutylbenzene Churchill G, Hassey R, Utzat K, Fournier J, Bohn RK, Michels HH
1032 - 1038	Theoretical Evaluation of Global and Local Electrophilicity Patterns to Characterize Hetero-Diels-Alder Cycloaddition of Three-Membered 2H-Azirine Ring System Sharma P, Kumar A, Sahu V
1039 - 1043	Implementation of Exact Exchange with Numerical Atomic Orbitals Shang HH, Li ZY, Yang JL
1044 - 1051	Analysis of Canonical Molecular Orbitals to Identify Fermi Contact Coupling Pathways. 1. Through-Space Transmission by Overlap of P-31 Lone Pairs Contreras RH, Gotelli G, Ducati LC, Barbosa TA, Tormena CF
1052 - 1059	Optical Properties of the High-Pressure Phases of SnO2: First-Principles Calculation Li YL, Fan WL, Sun HG, Cheng XF, Li P, Zhao X, Hao JC, Jiang MH
1060 - 1067	Theoretical Study of Unimolecular Decomposition of Catechol Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC
1068 - 1081	Theoretical Study on Acidities of (S)-Proline Amide Derivatives in DMSO and Its Implications for Organocatalysis Huang XY, Wang HJ, Shi J
1082 - 1092	First-Principles Study of High-Pressure Behavior of Solid beta-HMX Cui HL, Ji GF, Chen XR, Zhu WH, Zhao F, Wen Y, Wei DQ
1093 - 1097	Unusually High Aromaticity and Diatropicity of Bond-Alternate Benzene Aihara J, Ishida T
1098 - 1108	Thermochemical Properties and Decomposition Pathways of Three Isomeric Semiquinone Radicals Altarawneh M, Dlugogorski BZ, Kennedy EM, Mackie JC
1109 - 1117	CLOPPA-IPPP Analysis of Cooperative Effects in H-Bonded Molecular Complexes. 2. Application to the Static Molecular Polarizability Tensor Giribet CG, de Azua MCR
1118 - 1122	Helical C-2 Structure of Perfluoropentane and the C-2v Structure of Perfluoropropane Fournier JA, Bohn RK, Montgomery JA, Onda M
1123 - 1133	Fluoroolefins as Peptidie Mimetics. 2. A Computational Study of the Conformational Ramifications of Peptide Bond Replacement McKinney BE, Urban JJ
1134 - 1143	Theoretical Investigation of the Gas-Phase Reactions of CrO+ with Ethylene Scupp TM, Dudley TJ
1144 - 1146	Structure and Decomposition Energies of High-Energy Open-Chain Carbon-Nitrogen Compounds NxC2 Thomas J, Fairman K, Strout DL
1147 - 1152	Theoretical Study on the Mechanism of the Reaction of CF3S with NO2 Lesar A, Kosmas AM
1153 - 1160	Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrroline N-Oxide. 6. Redox Properties Villamena FA
1161 - 1168	Weakly Bound Carbon-Carbon Bonds in Acenaphthene Derivatives and Hexaphenylethane Dames E, Sirjean B, Wang H
1169 - 1177	DFT Study of Intermolecular [4+2] versus [3+2] Cycloadditions in the Dimerization of 2,4,6-Trinitrotoluene (TNT): Regioselectivity and Stereoselectivity Chen XF, Hou CY, Han KL
1178 - 1184	DFT/TD-DFT Investigation of Electronic Structures and Spectra Properties of Cu-Based Dye Sensitizers Lu XQ, Wu CML, Wei SX, Guo WY
1185 - 1190	Dielectric Properties of N,N-Dimethylformamide Aqueous Solutions in External Electromagnetic Fields by Molecular Dynamics Simulation Yang LJ, Huang KM, Yang XQ
1191 - 1199	Inverted Sandwich Type Dinuclear Chromium(I) Complex and Its Analogues of Scandium(I), Titanium(I), Vanadium(I), Manganese(I), and Iron(I): Theoretical Study of Electronic Structure and Bonding Nature Kurokawa YI, Nakao Y, Sakaki S
1200 - 1206	Topology of the Electron Density in Open-Shell Systems Lobayan RM, Alcoba DR, Bochicchio RC, Torre A, Lain L
1207 - 1211	Aromaticity on the Fly: Cyclic Transition State Stabilization at Finite Temperature Rozgonyi T, Bartok-Partay A, Stirling A
1212 - 1217	Assignment of the Vibrational Spectra of Enzyme-Bound Tryptophan Tryptophyl Quinones Using a Combined QM/MM Approach Pang JY, Scrutton NS, de Visser SP, Sutcliffe MJ
1218 - 1223	Structures and Electronic Properties of Beryllium Atom Encapsulated in Si-n((0,-1)) (n=2-10) Clusters Fan HW, Yang JC, Lu W, Ning HM, Zhang QC