Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.117, No.1 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (31 articles)

1 - 2	Editorial for January 2013 for JPC A/B/C McCoy AB, Hammes-Schiffer S, Murphy CJ, Schatz GC
3 - 8	Quasi-Classical Trajectory Study of the N(D-2) + H-2(X-1 Sigma(+)(G)) -> NH(X-3 Sigma(-)) + H(S-2) Reaction Based on an Analytical Potential Energy Surface Yang CL, Wang LZ, Wang MS, Ma XG
9 - 14	Charge State of Lysozyme Molecules in the Gas Phase Produced by IR-Laser Ablation of Droplet Beam Kohno JY, Nabeta K, Sasaki N
15 - 26	Modeling of Nonlinear Absorption of 5,10-A(2)B(2) Porphyrins in the Nanosecond Regime Zawadzka M, Wang J, Blau WJ, Senge MO
27 - 33	Characterization of the Triplet State of Hybridization-Sensitive DNA Probe by Using Fluorescence Correlation Spectroscopy Shin HS, Okamoto A, Sako Y, Kim SW, Kim SY, Pack CG
34 - 41	Simulations of the Two-Dimensional Electronic Spectroscopy of the Photosystem II Reaction Center Lewis KLM, Fuller FD, Myers JA, Yocum CF, Mukamel S, Abramavicius D, Ogilvie JP
42 - 55	Helical Structure and Circular Dichroism Spectra of DNA: A Theoretical Study Miyahara T, Nakatsuji H, Sugiyama H
56 - 66	Ionization and Fragmentation of Methane Induced by 40 eV to 480 eV Synchrotron Radiation: From Valence to Beyond Core Electron Ionization Wolff W, Sigaud L, Montenegro EC, de Jesus VLB, Cavasso RL, Pilling S, Santos ACF
67 - 74	Theoretical Study of the Chemiluminescence of the Al + H2O Reaction Alvarez-Barcia S, Flores JR, Granucci G, Persico M
75 - 82	Interparticle Interactions: Energy Potentials, Energy Transfer, and Nanoscale Mechanical Motion in Response to Optical Radiation Bradshaw DS, Andrews DL
83 - 93	Circular Dichroism of (Di)methyl- and Diaza[6]helicenes. A Combined Theoretical and Experimental Study Nakai Y, Mori T, Inoue Y
94 - 100	Efficient Firefly Chemi/Bioluminescence: Evidence for Chemiexcitation Resulting from the Decomposition of a Neutral Firefly Dioxetanone Molecule da Silva LP, Santos AJM, da Silva JCGE
101 - 107	Folding of the Hydrogen Bond Network of H+(CH3OH)(7) with Rare Gas Tagging Hamashima T, Li YC, Wu MCH, Mizuse K, Kobayashi T, Fujii A, Kuo JL
108 - 116	Reactive Aging of Films of Secondary Organic Material Studied by Infrared Spectroscopy Hung HM, Chen YQ, Martin ST
117 - 125	First Experimental Determination of the Absolute Gas-Phase Rate Coefficient for the Reaction of OH with 4-Hydroxy-2-Butanone (4H2B) at 294 K by Vapor Pressure Measurements of 4H2B El Dib G, Sleiman C, Canosa A, Travers D, Courbe J, Sawaya T, Mokbel I, Chakir A
126 - 132	Theoretical Study on the Formation and Photolysis of Nitrosamines (CH3CH2NHNO and (CH3CH2)(2)NNO) under Atmospheric Conditions Tang YZ, Nielsen CJ
133 - 152	Large Hydrogen-Bonded Pre-nucleation (HSO4-)(H2SO4)(m)(H2O)(k) and (HSO4-(NH3)(H2SO4)(m)(H2O)(k) Clusters in the Earth's Atmosphere Herb J, Xu YS, Yu FQ, Nadykto AB
153 - 159	Formation and Reaction of Oxidants in Water Ice Produced from the Deposition of RF-Discharged Rare Gas and Water Mixtures Do NH, Cooper PD
160 - 168	Atmospheric Oxidation Mechanism of 2,7-Dimethylnaphthalene is Different from That of Monocyclic Aromatic Benzenes. A Theoretical Study Zhang ZJ, Xu XY, Wang LM
169 - 173	Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation Li RF, Peverati R, Isegawa M, Truhar DG
174 - 182	A Systematic Approach to Identify Cooperatively Bound Homotrimers Yang J, Waller MP
183 - 191	Exploring (NH2F)(2), H2FP:NFH2, and (PH2F)(2) Potential Surfaces: Hydrogen Bonds or Pnicogen Bonds? Alkorta I, Sanchez-Sanz G, Elguero J, Del Bene JE
192 - 199	Surprising Electronic Structure of the BeH- Dimer: a Full-Configuration-Interaction Study Verdicchio M, Bendazzoli GL, Evangelisti S, Leininger T
200 - 206	Chemical Potential of Molecules Contrasted to Averaged Atomic Electronegativities: Alarming Differences and Their Theoretical Rationalization Datta D, Shee NK, von Szentpaly L
207 - 212	On the Covalent Character of Rare Gas Bonding Interactions: A New Kind of Weak Interaction Zou WL, Nori-Shargh D, Boggs JE
213 - 218	Substituent Effects on O-H Bond Dissociation Enthalpies: A Computational Study Wiberg KB, Ellison GB, McBride JM, Petersson GA
219 - 227	Thole Model for Ionic Liquid Polarizability Gu YX, Yan TY
228 - 243	Assessment of Density Functional Theory for Thermochemical Approaches Based on Bond Separation Reactions Bakowies D
244 - 251	Thermochemistry of Uracils. Experimental and Computational Enthalpies of Formation of 5,6-Dimethyl-, 1,3,5-Trimethyl-, and 1,3,5,6-Tetramethyluracils Notario R, Emellyanenko VN, Roux MV, Ros F, Verevkin SP, Chickos JS, Liebman JF
252 - 256	Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study Zakrzewska A, Kolehmainen E, Valkonen A, Haapaniemi E, Rissanen K, Checinska L, Osmialowski B
257 - 265	Influence of the O-Protonation in the O=C-O-Me Z Preference. A QTAIM Study Ferro-Costas D, Mosquera RA