Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.114, No.34 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (53 articles)

8933 - 8938	Microhydration of Nitromethane Anions from Both a Solute and Solvent Perspective Marcum JC, Weber JM
8939 - 8947	Theoretical Study on the Excess Electron Binding Mechanism in the [CH3NO2 center dot(H2O)(n)](-) (n=1-6) Anion Clusters Motegi H, Takayanagi T, Tsuneda T, Yagi K, Nakanishi R, Nagata T
8948 - 8960	Microhydration of the Selenite Dianion: A Theoretical Study of Structures, Hydration Energies, and Electronic Stabilities of SeO32-(H2O)(n) (n=0-6, 9) Clusters Wicke H, Meleshyn A
8961 - 8968	Vibrational Energy Flow Controls Internal Conversion in a Transition Metal Complex Hedley GJ, Ruseckas A, Samuel IDW
8969 - 8974	Fluorescence Spectroscopic and Time-Dependent DFT Studies for Intramolecular Excimer Formation of Di-9H-fluoren-9-yldimethylsilane: Dynamics and Energetics for Conformational Change Boo BH, Ryu SY, Yoon M, Koh SG, Park KL
8975 - 8983	Charge Separation Process in Water Clusters Containing HCl. Molecular Dynamics Study Using Semiempirical Hamiltonians Flores OIA, Bernal-Uruchurtu MI
8984 - 8992	Variation of Ion Polarizability from Vacuum to Hydration: Insights from Hirshfeld Partitioning Bauer BA, Lucas TR, Krishtal A, Van Alsenoy C, Patel S
8993 - 8998	Born-Oppenheimer Molecular Dynamics on the H2S + NO3 Reaction in the Presence and Absence of Water: The Kinetic Isotope Effect Scaldaferri MCL, Pimentel AS
8999 - 9006	Crossed Molecular Beam Study on the Ground State Reaction of Atomic Boron [B(P-2(j))] with Hydrogen Cyanide [HCN(X-1 Sigma(+))] Jones B, Matsyutenko P, Su NC, Chang AHH, Kaiser RI
9007 - 9013	The Effect of Intermolecular Hydrogen Bonding on the Fluorescence of a Bimetallic Platinum Complex Zhao GJ, Northrop BH, Han KL, Stang PJ
9014 - 9021	Structure and Spectroscopic Properties of Iron Oxides with the High Content of Oxygen: FeOn and FeOn- (n=5-12) Gutsev GL, Weatherford CA, Pradhan K, Jena P
9022 - 9027	Infrared Spectra and Intensities of Ar-H2O and O-2-H2O Complexes in the Range of the nu(3) Band of H2O Kuma S, Slipchenko MN, Momose T, Vilesov AF
9028 - 9033	Growth Kinetic Processes of AlN Molecules on the Al-Polar Surface of AlN Ma J, Zhuang QQ, Chen GR, Huang CC, Li SP, Wang HQ, Kang JY
9034 - 9042	Relaxation Dynamics of Tryptophan in Water: A UV Fluorescence Up-Conversion and Molecular Dynamics Study Bram O, Oskouei AA, Tortschanoff A, van Mourik F, Madrid M, Echave J, Cannizzo A, Chergui M
9043 - 9056	Radical Chemistry in the Thermal Decomposition of Anisole and Deuterated Anisoles: An Investigation of Aromatic Growth Scheer AM, Mukarakate C, Robichaud DJ, Ellison GB, Nimlos MR
9057 - 9068	Theoretical Studies on the Mechanisms and Dynamics of OH Radicals with CH2FCF2OCHF2 and CH2FOCH2F Song GC, Jia XJ, Gao Y, Luo J, Yu YB, Wang RS, Pan XM
9069 - 9073	Reactions of Yttrium and Scandium Atoms with Acetylene: A Matrix Isolation Infrared Spectroscopic and Theoretical Study Teng YL, Xu QA
9074 - 9082	Conformational Space and Vibrational Spectra of Methyl 4-Chloro-5-phenyl-1,3-oxazole-2-carboxylate Lopes S, Nunes CM, Gomez-Zavaglia A, Melo TMVDPE, Fausto R
9083 - 9089	Electron Affinities and Electronic Structures of o-, m-, and p-Hydroxyphenoxyl Radicals: A Combined Low-Temperature Photoelectron Spectroscopic and Ab Initio Calculation Study Wang XB, Fu QA, Yang JL
9090 - 9097	Excitation-Dependent Fluorescence of Triphenylamine-Substituted Tridentate Pyridyl Ruthenium Complexes Xiao LX, Xu YQ, Yan M, Galipeau D, Peng XJ, Yan XZ
9098 - 9109	A Multiple Shock Tube and Chemical Kinetic Modeling Study of Diethyl Ether Pyrolysis and Oxidation Yasunaga K, Gillespie F, Simmie JM, Curran HJ, Kuraguchi Y, Hoshikawa H, Yamane M, Hidaka Y
9110 - 9114	Observation of Vibronic Emission Spectrum of Jet-Cooled 3,5-Difluorobenzyl Radical Lee SW, Yoon YW, Lee SK
9115 - 9123	Dissociative Photoionization of Sulfur Chlorides and Oxochlorides: Thermochemistry and Bond Energies Based on Accurate Appearance Energies Borkar S, Ooka L, Bodi A, Gerber T, Sztaray B
9124 - 9129	Phase Wave between Two Oscillators in the Photosensitive Belousov-Zhabotinsky Reaction Depending on the Difference in the Illumination Time Nakata S, Kashima K, Kitahata H, Mori Y
9130 - 9135	Structure-Dependent All-Optical Switching in Graphene-Nanoribbon-Like Molecules: Fully Conjugated Tri(perylene bisimides) Wang H, Su HM, Qian HL, Wang ZH, Wang XF, Xia AD
9136 - 9143	Ring Deformation and pi-Electron Redistribution of Methylbenzenes Induced by Metal Coordination Lee JS, Lei YX, Kumari S, Yang DS
9144 - 9150	Extremely Large Dipole Moment in the Excited Singlet State of Tris{[p-(N,N-dimethylamino)phenylethynyl]duryl}borane Sakuda E, Ando Y, Ito A, Kitamura N
9151 - 9162	Gas Phase Reaction of Nitric Acid with Hydroxyl Radical without and with Water. A Theoretical Investigation Gonzalez J, Anglada JM
9163 - 9176	Atmospheric Oxidation of Trichloroethylene: An Ab Initio Study Christiansen CJ, Francisco JS
9177 - 9191	Atmospheric Oxidation of Tetrachloroethylene: An Ab Initio Study Christiansen CJ, Francisco JS
9192 - 9204	Computational Studies of the Isomerization and Hydration Reactions of Acetaldehyde Oxide and Methyl Vinyl Carbonyl Oxide Kuwata KT, Hermes MR, Carlson MJ, Zogg CK
9205 - 9211	Optimal pi-Stacking Interaction Energies in Parallel-Displaced Aryl/Aryl Dimers are Predicted by the Dimer Heavy Atom Count Sanders JM
9212 - 9221	Nature and Strength of M-S Bonds (M = Au, Ag, and Cu) in Binary Alloy Gold Clusters Pakiari AH, Jamshidi Z
9222 - 9230	Mechanism Insight into the Cyanide-Catalyzed Benzoin Condensation: A Density Functional Theory Study He YQ, Xue Y
9231 - 9236	Secondary Hydrogen Isotope Effects on the Structure and Stability of Cation-pi Complexes (Cation = Li+, Na+, K+ and pi = Acetylene, Ethylene, Benzene) Moreno DV, Gonzalez SA, Reyes A
9237 - 9245	Computational Thermochemistry of Six Ureas, Imidazolidin-2-one, N,N'-Trimethyleneurea, Benzimidazolinone, Parabanic Acid, Barbital (5,5'-Diethylbarbituric Acid), and 3,4,4'-Trichlorocarbanilide, with an Extension to Related Compounds Davalos JZ, da Silva MDMCR, da Silva MAVR, Freitas VLS, Jimenez P, Roux MV, Cabildo P, Claramunt RM, Elguero J
9246 - 9252	First-Principles Calculation of Electron Spin-Rotation Tensors Tarczay G, Szalay PG, Gauss J
9253 - 9261	Low-Lying Structures and Stabilities of Large Water Clusters: Investigation Based on the Combination of the AMOEBA Potential and Generalized Energy-Based Fragmentation Approach Yang Z, Hua SG, Hua WJ, Li SH
9262 - 9269	Thermal Decomposition Pathways of Hydroxylamine: Theoretical Investigation on the Initial Steps Wang QS, Wei CY, Perez LM, Rogers WJ, Hall MB, Mannan MS
9270 - 9288	Theoretical Study of the Gas-Phase Reactions of Iodine Atoms (P-2(3/2)) with H-2, H2O, HI, and OH Canneaux S, Xerri B, Louis F, Cantrel L
9289 - 9299	Microwave, Raman, and Infrared Spectra; Adjusted r(0) Structural Parameters; Conformational Stability; and Vibrational Assignment of Germylcyclohexane Durig JR, Ward RM, Conrad AR, Tubergen MJ, Guirgis GA
9300 - 9308	Origin of Rare and Highly Efficient Phosphorescent and Electroluminescent Iridium(III) Complexes Based on C boolean AND N=N Ligands, A Theoretical Explanation Li XN, Wu ZJ, Liu XJ, Zhang HJ
9309 - 9318	Infrared Spectra of CF2=CHD and CF2=CD2: Scaled Quantum-Chemical Force Fields and an Equilibrium Structure for 1,1-Difluoroethylene McKean DC, Law MM, Groner P, Conrad AR, Tubergen MJ, Feller D, Moore MC, Craig NC
9319 - 9332	The Rate-Limiting Step in P450 Hydroxylation of Hydrocarbons A Direct Comparison of the "Somersault" versus the "Consensus" Mechanism Involving Compound I Bach RD
9333 - 9341	Ab initio Study of the Electronic Structure of Zinc Oxide and its Ions, ZnO0,+/-. Ground and Excited States Sakellaris CN, Papakondylis A, Mavridis A
9342 - 9348	On the Light-Driven Isomerization of a Model Asymmetric Molecular Rotor: Conformations and Conical Intersections of 2-Cyclopentylidene-tetrahydrofuran Assmann M, Perez-Hernandez G, Gonzalez L
9349 - 9358	Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds: Fluorides, Chlorides, Oxides, and Hydroxides for Be, Mg, and Ca Vasiliu M, Feller D, Gole JL, Dixon DA
9359 - 9367	Theoretical Prediction of Stable Noble-Gas Anions XeNO2- and XeNO3-with very Short Xenon-Nitrogen Bond Lengths Sun YL, Hong JT, Hu WP
9368 - 9373	Detection of Weak Intramolecular Interactions in Ru-3(CO)(12) by Topological Analysis of Charge Density Distributions Gervasio G, Marabello D, Bianchi R, Forni A
9374 - 9387	Electron Momentum Spectroscopy of Norbornadiene at the Benchmark ADC(3) Level Morini F, Hajgato B, Deleuze MS
9388 - 9393	A Computational Study of the Potential Energy Surface of Peroxyformic Acid Dimers Solimannejad M, Shahbazi F, Alkorta I
9394 - 9397	A QM/QM Multilayer Composite Methodology: The ONIOM Correlation Consistent Composite Approach (ONIOM-ccCA) Das SR, Williams TG, Drummond ML, Wilson AK
9398 - 9403	Ab Initio Study on Mixed Inorganic/Organic Ligand Sandwich Clusters: BzTMC(60), TM = Sc-Co Zhu LY, Zhang TT, Yi MX, Wang JL