Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.117, No.47 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (48 articles)

12175 - 12183	Reactions of Neutral Platinum Clusters with N2O and CO Yamamoto H, Miyajima K, Yasuike T, Mafune F
12184 - 12195	Theoretical Study of Gas Hydrate Decomposition Kinetics: Model Predictions Windmeier C, Oellrich LR
12196 - 12207	Classification of the pH-Oscillatory Hydrogen Peroxide Thiosulfate-Sulfite Reaction Veber T, Schreiberova L, Schreiber I
12208 - 12215	Absolute Rate Coefficient of the Gas-Phase Reaction between Hydroxyl Radical (OH) and Hydroxyacetone: Investigating the Effects of Temperature and Pressure Vu ND, Khamaganov V, Nguyen VS, Carl SA, Peeters J
12216 - 12235	Synchrotron Photoionization Mass Spectrometry Measurements of Product Formation in Low-Temperature n-Butane Oxidation: Toward a Fundamental Understanding of Autoignition Chemistry and n-C4H9 + O-2/s-C4H9 + O-2 Reactions Eskola AJ, Welz O, Savee JD, Osborn DL, Taatjes CA
12236 - 12242	Quantum Dynamics Study of Vibrational Excitation Effects and Energy Requirement on Reactivity for the O + CD4/CHD3 -> OD/OH + CD3 Reactions Yan W, Meng FB, Wang DY
12243 - 12255	Collision Efficiency of Water in the Unimolecular Reaction CH4 (+H2O) reversible arrow CH3 + H (+H2O): One-Dimensional and Two-Dimensional Solutions of the Low-Pressure-Limit Master Equation Jasper AW, Miller JA, Klippenstein SJ
12256 - 12267	Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car-Parrinello Molecular Dynamics Free Energy Simulations Odoh SO, Bylaska EJ, de Jong WA
12268 - 12279	Photocatalyzed Conversion of CO2 to CH4: An Excited-State Acid-Base Mechanism Look EG, Gafney HD
12280 - 12287	Microscopic Insights into Extraction Mechanism of Copper(II) in Ammoniacal Solutions Studied by X-ray Absorption Spectroscopy and Density Functional Theory Calculation Hu JG, Chen QY, Hu HP, Jiang Z, Wang D, Wang SB, Li YM
12288 - 12298	Optical Characterization of Chemistry in Shocked Nitromethane with Time-Dependent Density Functional Theory Pellouchoud LA, Reed EJ
12299 - 12312	First Analysis of the 1-v'' Progression of the Angstrom (B-1 Sigma(+)-A(1)Pi) Band System in the Rare (CO)-C-13-O-17 Isotopologue Hakalla R, Zachwieja M, Szajna W
12313 - 12319	Solvent versus Temperature Control over the Infrared Band Shape and Position in Fe(CO)(3)(eta(4)-Ligand) Complexes Giordano AN, Lear BJ
12320 - 12331	Disorder Influenced Absorption Line Shapes of a Chromophore Coupled to Two-Level Systems Shenai PM, Chernyak V, Zhao Y
12332 - 12349	Photochemical Ring-Opening in 2,3-Diphenyl Aziridines. Transient-Spectral and Kinetic Behavior of Azomethine Ylides and Related Photointermediates Cyr D, Shrestha S, Das P
12350 - 12362	Cyclic Constraints on Conformational Flexibility in gamma-Peptides: Conformation Specific IR and UV Spectroscopy Walsh PS, Kusaka R, Buchanan EG, James WH, Fisher BF, Gellman SH, Zwier TS
12363 - 12373	Computational Studies of the Electronic Absorption Spectrum of [(2,2';6',2''-Terpyridine)-Pt(II)-OH] [7,7,8,8-Tetracyanoquinodimethane] Complex Rabaa H, Taubert S, Sundholm D
12374 - 12381	Measurement of Ionic Resonances in Alkyl Phenyl Ketone Cations via Infrared Strong Field Mass Spectrometry Bohinski T, Tibbetts KM, Tarazkar M, Romanov D, Matsika S, Levis R
12382 - 12400	Intrinsic Optical Activity and Conformational Flexibility: The Role of Size-Dependent Ring Morphology in Model Cycloketones Lahiri P, Wiberg KB, Vaccaro PH
12401 - 12408	Triply Resonant Sum Frequency Spectroscopy: Combining Advantages of Resonance Raman and 2D-IR Boyle ES, Neff-Mallon NA, Wright JC
12409 - 12418	Unusual H-Type Aggregation of Coumarin-481 Dye in Polar Organic Solvents Verma P, Pal H
12419 - 12428	IR and UV Spectroscopy of Vapor-Phase Jet-Cooled Ionic Liquid [emim](+)[Tf2N](-): Ion Pair Structure and Photodissociation Dynamics Cooper R, Zolot AM, Boatz JA, Sporleder DP, Stearns JA
12429 - 12437	Reactive Pathways in the Chlorobenzene-Ammonia Dimer Cation Radical: New Insights from Experiment and Theory Reid SA, Nyambo S, Kalume A, Uhler B, Karshenas C, Muzangwa L
12438 - 12448	Ultrafast Conformational Dynamics of Electron Transfer in ExBox(4+)subset of Perylene Young RM, Dyar SM, Barnes JC, Juricek M, Stoddart JF, Co DT, Wasielewski MR
12449 - 12458	OH-Initiated Heterogeneous Oxidation of Cholestane: A Model System for Understanding the Photochemical Aging of Cyclic Alkane Aerosols Zhang HF, Ruehl CR, Chan AWH, Nah T, Worton DR, Isaacman G, Goldstein AH, Wilson KR
12459 - 12467	HCl Accommodation, Dissociation, and Propensity for the Surface of Water Wick CD
12468 - 12483	Radical Product Yields from the Ozonolysis of Short Chain Alkenes under Atmospheric Boundary Layer Conditions Alam MS, Rickard AR, Camredon M, Wyche KP, Carr T, Hornsby KE, Monks PS, Bloss WJ
12484 - 12496	Redox Potentials and Protonation of the A-Cluster from Acetyl-CoA Synthase. A Density Functional Theory Study Chmielowska A, Lodowski P, Jaworska M
12497 - 12510	Strategy for Enhancing Second-Order Nonlinear Optical Properties of the Pt(II) Dithienylethene Complexes: Substituent Effect, pi-Conjugated Influence, and Photoisomerization Switch Zhang MY, Wang CH, Wang WY, Ma NN, Sun SL, Qiu YQ
12511 - 12518	Study of the Structural and the Spectral Characteristics of [C3N3(NH2)(3)](n) (n=1-4) Clusters Li ZZ, Chen GL, Xu YH, Wang XJ, Wang ZF
12519 - 12528	Adsorption of Carbon Dioxide on Al12X Clusters Studied by Density Functional Theory: Effect of Charge and Doping Zhao JY, Zhang Y, Zhao FQ, Ju XH
12529 - 12539	Theoretical Study of Topographical Features around the Conical Intersections of 9-(2-Cyclopenten-1-ylidene)-9H-fluorene Amatatsu Y
12540 - 12545	Correspondence between Gentile Oscillators and N-Annulenes Shen Y, Jin BY
12546 - 12559	Theoretical Study of Nascent Solvation in Ni+(Benzene)(m), m=3 and 4, Clusters Castro M, Flores R, Duncan MA
12560 - 12568	On the Nature of Interactions of Radicals with Polar Molecules Tentscher PR, Arey JS
12569 - 12580	Structural and Dynamic Properties of a Hydrogen Bond from the Study of the CH3Cl-HCl Complex and Isotopic Species Goubet M, Asselin P, Soulard P, Madebene B
12581 - 12589	Beryllium-Cyclobutadiene Multidecker Inverse Sandwiches: Electronic Structure and Second-Hyperpolarizability Hatua K, Nandi PK
12590 - 12600	Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions Walker M, Harvey AJA, Sen A, Dessent CEH
12601 - 12607	Intermolecular Interaction in the NH3-H-2 and H2O-H-2 Complexes by Molecular Beam Scattering Experiments: The Role of Charge Transfer Pirani F, Cappelletti D, Belpassi L, Tarantelli F
12608 - 12615	DNA Damage by the Direct Effect of Ionizing Radiation: Products Produced by Two Sequential One-Electron Oxidations Close DM, Nelson WH, Bernhard WA
12616 - 12627	Reappraisal of Nuclear Quadrupole Moments of Atomic Halogens via Relativistic Coupled Cluster Linear Response Theory for the Ionization Process Chaudhuri RK, Chattopadhyay S, Mahapatra US
12628 - 12634	Nanostructures and Electronic Properties of a High-Efficiency Electron-Donating Polymer Bhatta RS, Perry DS, Tsige M
12635 - 12641	Isomers and Electronic States of Ni2O2H2 and Evaluation of the Effect of Charge on the Electronic Properties and Reactivity of Ni2O2 Hubner O, Himmel HJ
12642 - 12647	Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr3+ in MgO Bounded to a < 100 > or < 110 > Mg2+ Vacancy Aramburu JA, Garcia-Fernandez P, Barriuso MT, Moreno M
12648 - 12657	How Do Nucleophiles Accelerate the Reactions of Dialkylstannylene Acetals? The Effects of Adding Fluoride to Dialkoxydi-n-butylstannanes Whittleton SR, Boyd RJ, Grindley TB
12658 - 12667	Mapping the Kinetic and Thermodynamic Landscape of Formaldehyde Oligomerization under Neutral Conditions Kua J, Avila JE, Lee CG, Smith WD
12668 - 12674	From 2-Hydroxypyridine to 4(3H)-Pyrimidinone: Computational Study on the Control of the Tautomeric Equilibrium Galvao TLP, Rocha IM, da Silva MDMCR, da Silva MAVR
12675 - 12675	Eigenstates of Thiophosgene Near the Dissociation Threshold: Deviations From Ergodicity (vol 117, 8729, 2013) Keshavamurthy S