Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.113, No.11 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (51 articles)

2233 - 2235	On the Mechanism of the Mutagenic Action of 5-Bromouracil: A DFT Study of Uracil and 5-Bromouracil in a Water Cluster Danilov VI, van Mourik T, Kurita N, Wakabayashi H, Tsukamoto T, Hovorun DM
2236 - 2253	Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics Lourderaj U, Hase WL
2254 - 2260	Multiple Explosion Pathways of the Deuterated Benzene Trication in 9-fs Intense Laser Fields Matsuda A, Fushitani M, Thomas RA, Zhaunerchyk V, Hishikawa A
2261 - 2267	Lifetime Broadening in the Rotationally Resolved Electronic Spectra of Dibenzothiophene, 2,5-Diphenylfuran, and 2,5-Diphenyl-1,3,4-oxadiazole in the Gas Phase. Intersystem Crossing Dynamics in the Statistical Limit Alvarez-Valtierra L, Yi JT, Pratt DW
2268 - 2274	Reactions within p-Difluorobenzene/Methanol Heterocluster Ions: A Detailed Experimental and Theoretical Investigation Shores KS, Charlebois JP, Chiang CT, DeLeon RL, Freindorf M, Furlani TR, Garvey JF
2275 - 2293	Metal Speciation Dynamics in Soft Colloidal Ligand Suspensions. Electrostatic and Site Distribution Aspects Duval JFL
2294 - 2303	Ion-Pair Dissociation Dynamics of Cl-2 in the Range 13.26-13.73 eV Studied by Using XUV Laser and the Velocity Map Imaging Method Hao YS, Zhou C, Mo YX
2304 - 2308	Wave Propagation in the Photosensitive Belousov-Zhabotinsky Reaction Across an Asymmetric Gap Ichino T, Fujio K, Matsushita M, Nakata S
2309 - 2315	Ionization Energies of Niobium Carbide Clusters NbnCm (n=3-10, m=0-7) Fukushima N, Miyajima K, Mafune F
2316 - 2322	State-to-State Quantum Dynamical Study of the N plus OH -> NO plus H Reaction Jorfi M, Honvault P
2323 - 2332	Proton Switch Correlated with the Morphological Development of the Hydrogen-Bond Network in H+(MeOH)(m)(H2O)(1) (m=1-9): A Theoretical and Infrared Spectroscopic Study Bing D, Kuo JL, Suhara K, Fujii A, Mikami N
2333 - 2339	Control of cis-Stilbene Photochemistry Using Shaped Ultraviolet Pulses Greenfield M, McGrane SD, Moore DS
2340 - 2349	Theoretical Study of Internal Conversion Decay Rates Associated with the Three Lowest Singlet Electronic States in Pyrazine Islampour R, Miralinaghi M
2350 - 2358	Addition of H2O and O-2 to Acetone and Dimethylsulfoxide Ligated Uranyl(V) Dioxocations Leavitt CM, Bryantsev VS, de Jong WA, Diallo MS, Goddard WA, Groenewold GS, Van Stipdonk MJ
2359 - 2365	(C2H2)-C-12-Ar van der Waals complex Lauzin C, Didriche K, Macko P, Demaison J, Lievin J, Herman M
2366 - 2371	CH3 Internal Rotation in the S-0 and S-1 States of 9-Methylanthracene Baba M, Mori K, Saito M, Kowaka Y, Noma Y, Kasahara S, Yamanaka T, Okuyama K, Ishimoto T, Nagashima U
2372 - 2382	Kinetics and Mechanism for Formation of Enols in Reaction of Hydroxide Radical with Propene Zhou CW, Li ZR, Li XY
2383 - 2386	High-Resolution 2+1 REMPI Study of the a''(1)Sigma(+)(g) State in N-2 Salumbides EJ, Khramov A, Ubachs W
2387 - 2396	beta-Heterosubstituted Acrylonitriles - Electronic Structure Study by UV-Photoelectron Spectroscopy and Quantum Chemical Calculations Chrostowska A, Nguyen TXM, Dargelos A, Khayar S, Graciaa A, Guillemin JC
2397 - 2404	Infrared and Raman Spectroscopic Studies on Alkali Borate Glasses: Evidence of Mixed Alkali Effect Padmaja G, Kistaiah P
2405 - 2414	Reversible Charge Separation Followed by Exciplex Formation Petrova MV, Burshtein AI
2415 - 2423	Determination of the Rate Constants for the Radical-Radical Reactions NH2((X)over-tilde(2)B(1)) + NH(X-3 Sigma(-)) and NH2((X)over-tilde(2)B(1)) + H(S-2) at 293 K Bahng MK, Macdonald RG
2424 - 2437	Products and Mechanism of the Reaction of Cl with Butanone in N-2/O-2 Diluent at 297-526 K Kaiser EW, Wallington TJ, Hurley MD
2438 - 2445	Difference Frequency Generation Spectroscopy as a Vibrational Optical Activity Measurement Tool Cheon S, Cho M
2446 - 2455	Binding Motifs for Lanthanide Hydrides: A Combined Experimental and Theoretical Study of the MHx(H-2)(y) Species (M = La-Gd; x=1-4; y=0-6) Infante I, Gagliardi L, Wang XF, Andrews L
2456 - 2466	High-Resolution and Dispersed Fluorescence Examination of Vibronic Bands of Tryptamine: Spectroscopic Signatures for L-a/L-b Mixing near a Conical Intersection Boehm M, Tatchen J, Kruegler D, Kleinermanns K, Nix MGD, LeGreve TA, Zwier TS, Schmitt M
2467 - 2472	Net-like Assembly of Au Nanoparticles as a Highly Active Substrate for Surface-Enhanced Raman and Infrared Spectroscopy Luo ZX, Yang WS, Peng AD, Ma Y, Fu HB, Yao JN
2473 - 2482	Kinetic Barriers of H-Atom Transfer Reactions in Alkyl, Allylic, and Oxoallylic Radicals as Calculated by Composite Ab Initio Methods Hayes CJ, Burgess DR
2483 - 2490	Unimolecular Decomposition of 5-Aminotetrazole and its Tautomer 5-Iminotetrazole: New Insight from Isopotential Searching Paul KW, Hurley MM, Irikura KK
2491 - 2499	Identification of Active Sites of Biomolecules II: Saccharide and Transition Metal Ion in Aqueous Solution Coskuner O, Bergeron DE, Rincon L, Hudgens JW, Gonzalez CA
2500 - 2506	Density Functional Theory Study on the Semiconducting Properties of Metal Phthalocyanine Compounds: Effect of Axially Coordinated Ligand Cai X, Zhang YX, Qi DD, Jiang JZ
2507 - 2515	Thermodynamic Functions of Molecular Conformations of (2-Fluoro-2-phenyl-1-ethyl)ammonium Ion and (2-Hydroxy-2-phenyl-1-ethyl)ammonium Ion as Models for Protonated Noradrenaline and Adrenaline: First-Principles Computational Study of Conformations and Thermodynamic Functions for the Noradrenaline and Adrenaline Models Lee DR, Galant NJ, Wang H, Mucsi Z, Setiadi DH, Viskolez B, Csizmadia IG
2516 - 2523	Solution-State Conformational Ensemble of a Hexameric Porphyrin Array Characterized Using Molecular Dynamics and X-ray Scattering Mardis KL, Sutton HM, Zuo XB, Lindsey JS, Tiede DM
2524 - 2533	Hydrolytic Deamination of 5-Methylcytosine in Protic Medium-A Theoretical Study Labet V, Morell C, Cadet J, Eriksson LA, Grand A
2534 - 2543	Probing the Molecular and Electronic Structure of Norhipposudoric and Hipposudoric Acids from the Red Sweat of Hippopotamus amphibius: A DFT Investigation Galasso V, Pichierri F
2544 - 2550	Improper Hydrogen-Bonding CH center dot Y Interactions in Binary Methanol Systems As Studied by FTIR and Raman Spectroscopy Keefe CD, Gillis EAL, MacDonald L
2551 - 2560	Molecular Dynamics Studies of the Structural Change in 1,3-Diamino-2,4,6-trinitrobenzene (DATB) in the Crystalline State under High Pressure Kohno Y, Hiyoshi RI, Yamaguchi Y, Matsumoto S, Koseki A, Takahashi O, Yamasaki K, Ueda K
2561 - 2564	T-d B(BO)(4)(-): A Tetrahedral Boron Oxide Cluster Analogous to Boron Hydride T-d BH4- Yao WZ, Guo JC, Lu HG, Lit SD
2565 - 2571	Dissociative Adsorption of Hydrogen Molecule on Aluminum Clusters: Effect of Charge and Doping Henry DJ, Yarovsky I
2572 - 2577	Role of Dynamic Flexibility in Computing Solvatochromic Properties of Dye-Solvent Systems: o-Betaine in Water Murugan NA, Agren H
2578 - 2583	Theoretical Study on the Mechanism and Diastereoselectivity of NaBH4 Reduction Suzuki Y, Kaneno D, Tomoda S
2584 - 2590	Various Unique Coordination Patterns of Hg and DFT Calculations To Determine the Formation of a 3-D Supramoleculer Framework by Covalent and Noncovalent Interactions Zhou HP, Wang P, Zheng LX, Geng WQ, Yin JH, Gan XP, Xu GY, Wu JY, Tian YP, Kan YH, Tao XT, Jiang MH
2591 - 2599	Effect of a Heteroatom on Bonding Patterns and Triradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene Manohar PU, Koziol L, Krylov AI
2600 - 2606	DFT Calculations of Triethyl and Trimethyl Orthoacetate Elimination Kinetics in the Gas Phase Marquez E, Mora JR, Cordova T, Chuchani G
2607 - 2614	Looking for High Energy Density Compounds among 1,3-Bishomopentaprismane Derivatives with CN, NC, and ONO2 Groups Qiu LM, Gong XD, Wang GX, Zheng J, Xiao HM
2615 - 2622	Axial Asymmetry of the Charge- and Spin-Density Distributions in Pi States. Molecular Quadrupole Moments and Hyperfine Coupling Constants of CH, NH, OH, CF, LiO, NO, and FO Bruna PJ, Grein F
2623 - 2631	Theoretical Study of the Effect of Structural Modifications on the Hyperpolarizabilities of Indigo Derivatives Nandi PK, Panja N, Ghanty TK, Kar T
2632 - 2639	Crystal Structures of n-Alkane with Three Functional Groups in the Middle and at Both Ends Yamamoto H, Teshima S, Nemoto N, Tashiro K
2640 - 2646	Polar Covalent Bonds: An AIM Analysis of S,O Bonds Love I
2647 - 2651	Effect of Sulfur Oxidation on the Transmission Mechanism of (4)J(HH) NMR Coupling Constants in 1,3-Dithiane Gauze GF, Basso EA, Contreras RH, Tormena CF
2652 - 2657	Electron Density Analysis on the Protonation of Nitriles Lopez JL, Grana AM, Mosquera RA