Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.115, No.42 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (50 articles)

11479 - 11485	Gas Phase Synthesis of Au Clusters Deposited on Titanium Oxide Clusters and Their Reactivity with CO Molecules Himeno H, Miyajima K, Yasuike T, Mafune F
11486 - 11494	Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations Sugawara S, Yoshikawa T, Takayanagi T, Shiga M, Tachikawa M
11495 - 11507	Exploring the Structure-Solubility Relationship of Asphaltene Models in Toluene, Heptane, and Amphiphiles Using a Molecular Dynamic Atomistic Methodology Aray Y, Hernandez-Bravo R, Parra JG, Rodriguez J, Coll DS
11508 - 11514	Environment-Dependent Ultrafast Photoisomerization Dynamics in Azo Dye Hsu CC, Wang YT, Yabushita A, Luo CW, Hsiao YN, Lin SH, Kobayashi T
11515 - 11518	Phenoxy Radical (C6H5O) Formation under Single Collision Conditions from Reaction of the Phenyl Radical (C6H5, X(2)A(1)) with Molecular Oxygen (O-2, X-3 Sigma(-)(g)): The Final Chapter? Parker DSN, Zhang FT, Kaiser RI
11519 - 11524	Ground- and Excited-State Properties of Zn(II) Tetrakis(4-tetramethylpyridyl) Pophyrin Specifically Encapsulated within a Zn(II) HKUST Metal-Organic Framework Larsen RW, Miksovska J, Musselman RL, Wojtas L
11525 - 11530	Time Dependent Quantum Dynamics Study of the Ne + H-2(+)(v(0)=0-4, j(0)=1) -> NeH+ + H Proton Transfer Reaction, Including the Coriolis Coupling. A System with Oscillatory Cross Sections Gamallo P, Defazio P, Gonzalez M
11531 - 11543	Modeling Chemical Evolution in a Cold Molecular Plasma: Quantum Dynamics of CF2- Intermediates after Electron Attachment Sebastianelli F, Carelli F, Gianturco FA
11544 - 11550	Ab Initio Trajectory Surface-Hopping Study on Ultrafast Deactivation Process of Thiophene Cui GL, Fang WH
11551 - 11558	Ab Initio Study of Lithiathion of the Si-4(-) Cluster Perez-Peralta N, Boldyrev AI
11559 - 11565	Characterization of Low-Frequency Modes in Aqueous Peptides Using Far-Infrared Spectroscopy and Molecular Dynamics Simulation Ding T, Huber T, Middelberg APJ, Falconer RJ
11566 - 11578	EPR, ENDOR, and DFT Study of Free Radicals in L-Lysine center dot HCl center dot 2H(2)O Single Crystals X-Irradiated at 298 K Zhou YY, Nelson WH
11579 - 11588	Reaction Mechanism for the Thermal Decomposition of BCl3/CH4/H-2 Gas Mixtures Reinisch G, Vignoles GL, Leyssale JM
11589 - 11593	Reaction of Superoxide Radical with Quinone Molecules Samoilova RI, Crofts AR, Dikanov SA
11594 - 11605	Computational High-Frequency Overtone Spectra of the Water-Ammonia Complex Salli E, Salmi T, Halonen L
11606 - 11614	Photoinduced Electron Transfer in Naphthalimide-Pyridine Systems: Effect of Proton Transfer on Charge Recombination Efficiencies Kucheryavy P, Khatmullin R, Mirzakulova E, Zhou DP, Glusac KD
11615 - 11623	Sudden, "Step" Electron Capture by Conjugated Polymers Cook AR, Sreearunothai P, Asaoka S, Miller JR
11624 - 11631	Matrix Infrared Spectroscopic and Theoretical Studies on the Reactions of Scandium, Yttrium, and Lanthanide Metal Atoms with Dimethyl Ether Gong Y, Andrews L
11632 - 11640	Comparison of the Absorption, Emission, and Resonance Raman Spectra of 7-Hydroxyquinoline and 8-Bromo-7-Hydroxyquinoline Caged Acetate Ma JN, Cheng SC, An HY, Li MD, Ma CS, Rea AC, Zhu Y, Nganga JL, Dore TM, Phillips DL
11641 - 11651	Probing the Metal-to-Ligand Charge Transfer First Excited State in (eta(6)-Naphthalene)Cr(CO)(3) and (eta(6)-Phenanthrene)Cr(CO)(3) by Resonance Raman Spectroscopy and Density Functional Theory Calculations Picardi G, Keyes TE, Forster RJ, Long C
11652 - 11656	Phonon-Driven Proton Transfer in 3,5-Pyridine Dicarboxylic Acid Studied by H-2, N-14, and O-17 Nuclear Quadrupole Resonance Seliger J, Zagar V
11657 - 11664	Nonresonant and Resonant Mode-Specific Intermolecular Vibrational Energy Transfers in Electrolyte Aqueous Solutions Bian HT, Chen HL, Li JB, Wen XW, Zheng JR
11665 - 11670	Efficient Identification of Different Types of Carbons in Organic Solids by 2D Solid-State NMR Spectroscopy Zhang RC, He X, Fu WG, Chen TH, Sun PC, Li BH, Ding DT
11671 - 11677	Thermal Characterization of Aminium Nitrate Nanoparticles Salo K, Westerlund J, Andersson PU, Nielsen C, D'Anna B, Hallquist M
11678 - 11681	Fast and Exothermic Reaction of CO2 and Li3N into C-N-Containing Solid Materials Hu YH, Huo Y
11682 - 11688	Chlorine Dioxide-Facilitated Oxidation of the Azo Dye Amaranth Nadupalli S, Koorbanally N, Jonnalagadda SB
11689 - 11695	Efficient Blue-Emitting Ir(III) Complexes with Phosphine Carbanion-Based Ancillary Ligand: A DFT Study Wang J, Bai FQ, Xia BH, Zhang HX
11696 - 11714	Solvation and Crystal Effects in Bilirubin Studied by NMR Spectroscopy and Density Functional Theory Rohmer T, Matysik J, Mark F
11715 - 11722	Dissociation Dynamics of Asymmetric Alkynyl(Aryl)Iodonium Radicals: An ab Initio DRC Approach to Predict the Surface Functionalization Selectivity Fontanesi C, Bortolotti CA, Vanossi D, Marcaccio M
11723 - 11733	Studies on the Encapsulation of Various Anions in Different Fullerenes Using Density Functional Theory Calculations and Born-Oppenheimer Molecular Dynamics Simulation Ravinder P, Subramanian V
11734 - 11739	The Lithium-Thiophene Riddle Revisited Korth M, Grimme S, Towler MD
11740 - 11748	Mechanisms and Energetics for Acid Catalyzed beta-D-Glucose Conversion to 5-Hydroxymethylfurfurl Qian XH
11749 - 11760	Computational Insight into the Electronic Structure and Absorption Spectra of Lithium Complexes of N-Confused Tetraphenylporphyrin Tzeli D, Petsalakis ID, Theodorakopoulos G
11761 - 11774	Mono- and Dinitrosyls on Copper(I) Site in a Zeolite Model: Effects of Static Correlation Radon M, Broclawik E
11775 - 11787	Dynamic and Static Behaviors of N-Z-N sigma(3c-4e) (Z = S, Se, and Te) Interactions: Atoms-in-Molecules Dual Functional Analysis with High-Resolution X-ray Diffraction Determination of Electron Densities for 2-(2-Pyridylimino)-2H-1,2,4-thiadiazolo[2,3-a]pyridine Nakanishi W, Hayashi S, Pitak MB, Hursthouse MB, Coles SJ
11788 - 11795	Computational Studies on the Crystal Structure, Thermodynamic Properties, Detonation Performance, and Pyrolysis Mechanism of 2,4,6,8-Tetranitro-1,3,5,7-tetraazacubane as a Novel High Energy Density Material Wang F, Du HC, Zhang JY, Gong XD
11796 - 11809	Influence of Copper Substitution on the Interaction of Ethylene over Iron Clusters: A Theoretical Study Pakiari AH, Mousavi M
11810 - 11817	Peptide Binding to beta-Cyclodextrins: Structure, Dynamics, Energetics, and Electronic Effects Yeguas V, Altarsha M, Monard G, Lopez R, Ruiz-Lopez MF
11818 - 11823	Incremental Binding Energies of Gold(I) and Silver(I) Thiolate Clusters Barngrover BM, Aikens CM
11824 - 11831	Analytic Energy Gradient in Combined Second-Order Moller-Plesset Perturbation Theory and Polarizable Force Field Calculation Li H
11832 - 11840	TD-CI Simulation of the Electronic Optical Response of Molecules in Intense Fields II: Comparison of DFT Functionals and EOM-CCSD Sonk JA, Schlegel HB
11841 - 11851	Formation of Gallaoxetanes: C-O Activation of 1,2-Epoxybutane by Ground-State Ga Atoms Joly HA, Beaudet L, Levesque M, Myre M
11852 - 11860	Comparative Theoretical Studies of Energetic Azo s-Triazines Wang F, Du HC, Zhang JY, Gong XD
11861 - 11865	Theoretical Study of Absorption and Emission Properties of Green and Yellow Emitting Iridium(III) Complexes Kadari A, Moncomble A, Ciofini I, Brahimi M, Adamo C
11866 - 11875	Monte Carlo Temperature Basin Paving with Effective Fragment Potential: An Efficient and Fast Method for Finding Low-Energy Structures of Water Clusters (H2O)(20) and (H2O)(25) Shanker S, Bandyopadhyay P
11876 - 11888	Structural and Thermodynamic Characterization of Polyphenylbenzenes Lima CFRAC, Rocha MAA, Melo A, Gomes LR, Low JN, Santos LMNBF
11889 - 11896	Pressure Induced Isostructural Metastable Phase Transition of Ammonium Nitrate Davidson AJ, Chellappa RS, Dattelbaum DM, Yoo CS
11897 - 11914	Thermochemistry and Reaction Paths in the Oxidation Reaction of Benzoyl Radical: C6H5C center dot(=O) Sebbar N, Bozzelli JW, Bockhorn H
11915 - 11918	N22C2 versus N-24: Role of Molecular Curvature in Determining Isomer Stability Jasper S, Hammond A, Thomas J, Kidd L, Strout DL
11919 - 11919	Atoms and Bonds in Molecules from Radial Densities (vol 115, pg 852, 2011) Warburton PL, Poirier RA, Nippard D