Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.114, No.50 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (41 articles)

12963 - 12971	Thermal Decomposition of NCN3 as a High-Temperature NCN Radical Source: Singlet-Triplet Relaxation and Absorption Cross Section of NCN((3)Sigma) Dammeier J, Friedrichs G
12972 - 12978	Dynamics of Highly Excited Nitroaromatics Wang BX, Liu BK, Wang YQ, Wang L
12979 - 12985	Rotation of Water in Solid Parahydrogen and Orthodeuterium Ceponkus J, Uvdal P, Nelander B
12986 - 12991	New Insights into Applicability of Electron-Counting Rules in Transition Metal Encapsulating Ge Cage Clusters Bandyopadhyay D, Kaur P, Sen P
12992 - 12997	Theoretical Investigation of 1,2-Interchange of a Chlorine Atom and Methyl Group in 1,1-Dichloroacetone Duncan JR, Heard GL, Holmes BE
12998 - 13004	Nonequilibrium Phenomena in Charge Recombination of Excited Donor-Acceptor Complexes and Free Energy Gap Law Yudanov VV, Mikhailova VA, Ivanov AI
13005 - 13010	Assessing an Impulsive Model for Rotational Energy Partitioning to Acetyl Radicals from the Photodissociation of Acetyl Chloride at 235 nm Womack CC, Fang WH, Straus DB, Butler LJ
13011 - 13015	Predissociation via Conformational Change: Photodissociation of N,N-Dimethylnitrosamine in the S-1 State Nonella M, Suter HU, Huber JR
13016 - 13030	Molecular Driving Forces for Z/E Isomerization Mediated by Heteroatoms: The Example Hemithioindigo Nenov A, Cordes T, Herzog TT, Zinth W, de Vivie-Riedle R
13031 - 13039	Pentacyano-N,N-Dimethylaniline in the Excited State. Only Locally Excited State Emission, in Spite of the Large Electron Affinity of the Pentacyanobenzene Subgroup Zachariasse KA, Druzhinin SI, Galievsky VA, Demeter A, Allonas X, Kovalenko SA, Senyushkina TA
13040 - 13044	Enhancement of Ammonia Dehydrogenation by Introduction of Oxygen onto Cobalt and Iron Cluster Cations Hirabayashi S, Ichihashi M, Kondow T
13045 - 13049	Oxidative Reactions of Silicon Atoms and Clusters at Ultra low Temperature in Helium Droplets Krasnokutski SA, Huisken F
13050 - 13054	Direct Spectroscopic Evidence of 8-and 9-fold Coordinated Europium(III) Species in H2O and D2O Marmodee B, Jahn K, Ariese F, Gooijer C, Kumke MU
13055 - 13064	Charge Transfer Interaction and Terahertz Studies of a Nonlinear Optical Material L-Glutamine Picrate: A DFT Study Amalanathan M, Joe IH, Prabhu SS
13065 - 13068	Concerted Wolff Rearrangement in Two Simple Acyclic Diazocarbonyl Compounds Burdzinski G, Zhang YL, Wang J, Platz MS
13069 - 13075	Single Crystal EPR Study of the Dinuclear Cu(II) Complex [Cu(tda)(phen)](2)center dot H(2)tda (tda = Thiodiacetate, phen = Phenanthroline): Influence of Weak Interdimeric Magnetic Interactions Neuman NI, Perec M, Gonzalez PJ, Passeggi MCG, Rizzi AC, Brondino CD
13076 - 13085	Tautomer Selective Photochemistry in 1-(Tetrazol-5-yl)ethanol Ismael A, Cristiano MLS, Fausto R, Gomez-Zavaglia A
13086 - 13092	Mechanism of the Organocatalyzed Decarboxylative Knoevenagel-Doebner Reaction. A Theoretical Study Bermudez E, Ventura ON, Mendez PS
13093 - 13103	High-Accuracy Thermochemistry of Atmospherically Important Fluorinated and Chlorinated Methane Derivatives Csontos J, Rolik Z, Das S, Kallay M
13104 - 13112	Effects of Temperature and Physical State on Heterogeneous Oxidation of Oleic Acid Droplets with Ozone Hung HM, Tang CW
13113 - 13121	Kinetics of N2O5 Hydrolysis on Secondary Organic Aerosol and Mixed Ammonium Bisulfate-Secondary Organic Aerosol Particles Escoreia EN, Sjostedt SJ, Abbatt JPD
13122 - 13128	Investigation on the Inclusions of PCB52 with Cyclodextrins by Performing DFT Calculations and Molecular Dynamics Simulations Liu P, Zhang DJ, Zhan JH
13129 - 13133	Instant Conversion of Air to a Clathrate Hydrate: CO2 Hydrates Directly from Moist Air and Moist CO2(g) Devlin JP, Monreal IA
13134 - 13145	Heats of Formation of C6H5 center dot, C6H5+, and C6H5NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis Stevens WR, Ruscic B, Baer T
13146 - 13153	Coordination of Imidazoles by Cu(II) and Zn(II) as Studied by NMR Relaxometry, EPR, far-FTIR Vibrational Spectroscopy and Ab Initio Calculations: Effect of Methyl Substitution Andersson M, Hedin J, Johansson P, Nordstrom J, Nyden M
13154 - 13162	Tautomeric Equilibria of 5-Fluorouracil Anionic Species in Water Markova N, Enchev V, Ivanova G
13163 - 13174	A Concept to Tailor Electron Delocalization: Applying QTAIM Analysis to Phenyl-Terpyridine Compounds Presselt M, Dietzek B, Schmitt M, Rau S, Winter A, Jager M, Schubert US, Popp J
13175 - 13181	X-ray Crystal Structure, Raman Spectroscopy, and Ab Initio Density Functional Theory Calculations on 1,1,3,3-Tetramethylguanidinium Bromide Berg RW, Riisager A, Van Buu ON, Kristensen SB, Fehrmann R, Harris P, Brunetti AC
13182 - 13188	Theoretical Study of Formic Acid-Sulfur Dioxide Dimers Keller JW, Harrod BL, Chowdhury SA
13189 - 13197	Theoretical Proton Affinity and Fluoride Affinity of Nerve Agent VX Bera NC, Maeda S, Morokuma K, Viggiano AA
13198 - 13212	Germylenes: Structures, Electron Affinities, and Singlet-Triplet Gaps of the Conventional XGeCY3 (X = H, F, Cl, Br, and I; Y = F and Cl) Species and the Unexpected Cyclic XGeCY3 (Y = Br and I) Systems Bundhun A, Abdallah HH, Ramasami P, Schaefer HF
13213 - 13221	High-Accuracy Theoretical Study on the Thermochemistry of Several Formaldehyde Derivatives Nagy B, Csontos J, Kallay M, Tasi G
13222 - 13227	Isomerization of Bicyclo[1.1.0]butane by Means of the Diffusion Quantum Monte Carlo Method Berner R, Luchow A
13228 - 13233	Effect of Substitution on the Optical Properties and HOMO-LUMO Gap of Oligomeric Paraphenylenes Koepnick BD, Lipscomb JS, Taylor DK
13234 - 13243	Steric Factors Override Thermodynamic Driving Force in Regioselectivity of Proline Hydroxylation by Prolyl-4-hydroxylase Enzymes Karamzadeh B, Kumar D, Sastry GN, de Visser SP
13244 - 13256	Hydride Affinity Scale of Various Substituted Arylcarbeniums in Acetonitrile Zhu XQ, Wang CH
13257 - 13267	Hexacoordinate Bonding and Aromaticity in Silicon Phthalocyanine Yang Y
13268 - 13276	Infrared Spectra of Protonated Neurotransmitters: Serotonin Lagutschenkov A, Langer J, Berden G, Oomens J, Dopfer O
13277 - 13287	Accurate MRCI and CC Study of the Most Relevant Stationary Points and Other Topographical Attributes for the Ground-State C2H2 Potential Energy Surface Joseph S, Varandas AJC
13288 - 13288	Ion Pair Formation in Multiphoton Excitation of NO2 Using Linearly and Circularly Polarized Femtosecond Light Pulses: Kinetic Energy Distribution and Fragment Recoil Anisotropy (vol 114A, pg 9902, 2010) Elkharrat C, Picard YJ, Billaud P, Cornaggia C, Garzella D, Perdrix M, Houver JC, Lucchese RR, Dowek D
13289 - 13289	Electronic Delocalization, Energetics, and Optical Properties of Tripalladium Ditropylium Halides, [Pd-3(C7H7)(2)X-3](1-) (X = Cl-, Br-, and I-) (vol 114A, pg 5217, 2010) Munoz-Castro A, Arratia-Perez R