Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.119, No.1 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (25 articles)

1 - 4	Editorial for January 2015 for JPC A/B/C Mccoy AB, Shea JE, Murphy CJ, Schatz GC
5 - 13	Laboratory Studies of Carbon Kinetic Isotope Effects on the Production Mechanism of Particulate Phenolic Compounds Formed by Toluene Photooxidation: A Tool To Constrain Reaction Pathways Irei S, Rudolph J, Huang L, Auld J, Collin F, Hastie D
14 - 23	Products From Pyrolysis of Gas-Phase Propionaldehyde Warner BJ, Wright EM, Foreman HE, Wellman CD, McCunn LR
24 - 28	Beryllium Fluoride Exchange Rate Accelerated by Mg2+ as Discovered by F-19 NMR Liu YX, Mao XA, Liu ML, Jiang L
29 - 38	Insight into the Photodissociation Dynamical Feature of Conventional Transition State and Roaming Pathways by an Impulsive Model Tsai PY, Lin KC
39 - 49	Photoinduced Proton Transfer Promoted by Peripheral Subunits for Some Hantzsch Esters Azizi S, Ulrich G, Guglielmino M, le Calve S, Hagon JP, Harriman A, Ziessel R
50 - 55	Electronic Absorption Spectra of H2C6O+ Isomers: Produced by Ion Molecule Reactions Chakraborty A, Fulara J, Maier JP
56 - 66	Resonance Raman Spectra of Carotenoid Molecules: Influence of Methyl Substitutions Macernis M, Galzerano D, Sulskus J, Kish E, Kim YH, Koo S, Valkunas L, Robert B
67 - 78	Mechanistic Insight into Decomposition of 2H-Azirines: Electronic Structure Calculations and Dynamics Simulations Liu Y, Guan PJ, Wang YT, Liu LH, Cao J
79 - 87	Relation between Ligand Design and Transition Energy for the Praseodymium Ion in Crystals Zhou XJ, Tanner PA
88 - 94	UV-Induced Isomerization Dynamics of N-Methyl-2-pyridone in Solution Murdock D, Harris SJ, Clark IP, Greetham GM, Towrie M, Orr-Ewing AJ, Ashfold MNR
95 - 101	Full Characterization of Vibrational Coherence in a Porphyrin Chromophore by Two-Dimensional Electronic Spectroscopy Camargo FVA, Anderson HL, Meech SR, Heisler IA
102 - 111	Mechanism of the Gaseous Hydrolysis Reaction of SO2: Effects of NH3 versus H2O Liu JJ, Fang S, Liu W, Wang MY, Tao FM, Liu JY
112 - 117	New Mechanism for the Atmospheric Oxidation of Dimethyl Sulfide. The Importance of Intramolecular Hydrogen Shift in a CH3SCH2OO Radical Wu RR, Wang SN, Wang LM
118 - 126	Protonation Energies of 1-5-Ring Polycyclic Aromatic Nitrogen Heterocyclics: Comparing Experiment and Theory Wiseman A, Sims LA, Snead R, Gronert S, Maclagan RGAR, Meot-Ner M
127 - 139	Protonated Polycyclic Aromatic Nitrogen Heterocyclics: Proton Affinities, Polarizabilities, and Atomic and Ring Charges of 1-5-Ring Ions Maclagan RGAR, Gronert S, Meot-Ner M
140 - 151	Classical Force Field for Hydrofluorocarbon Molecular Simulations. Application to the Study of Gas Solubility in Poly(vinylidene fluoride) Lachet V, Teuler JM, Rousseau B
152 - 159	From the Determination of the Accurate Equilibrium Structure of 1-Methylthymine by Gas Electron Diffraction and Coupled Cluster Computations to the Observation of Methylation and Flexibility Effects in Pyrimidine Nucleobases Vogt N, Marochkin II, Rykov AN
160 - 171	A Simple Method for Estimating the Absolute Solvation Free Energy of Monovalent Ions in Different Solvents Farrokhpour H, Manassir M
172 - 182	Effect of Stacking Interactions on the Thermodynamics and Kinetics of Lumiflavin: A Study with Improved Density Functionals and Density Functional Tight-Binding Protocol Bresnahan CG, Reinhardt CR, Bartholow TG, Rumpel JP, North M, Bhattacharyya S
183 - 194	The Paradox of Hydrogen-Bonded Anion Anion Aggregates in Oxoanions: A Fundamental Electrostatic Problem Explained in Terms of Electrophilic center dot center dot center dot Nucleophilic Interactions Mata I, Molins E, Alkorta I, Espinosa E
195 - 204	Electron De localization in Polyenes: A Semiexperimental Equilibrium Structure for (3E)-1,3,5-Hexatriene and Theoretical Structures for (3Z5Z)-, (3E5E)-, and (3E,5Z)-1,3,5,7-Octatetraene Craig NC, Demaison J, Groner P, Rudolph HD, Vogt N
205 - 214	Transmission of Electronic Substituent Effects across the 1,12-Dicarba-doso-dodecaborane Cage: A Computational Study Based on Structural Variation, Atomic Charges, and C-13 NMR Chemical Shifts Campanelli AR, Domenicano A, Hnyk D
215 - 223	What a Difference a Decade Has Not Made: The Murky Electronic Structure of Iron Monocyanide (FeCN) and Iron Monoisocyanide (FeNC) DeYonker NJ
224 - 233	Substituent Effects on the Properties of Pnicogen-Bonded Complexes H2XP:PYH2, for X, Y = F, Cl, OH, NC, CCH, CH3, CN, and H Del Bene JE, Alkorta I, Elguero J