Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.114, No.1 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (83 articles)

2 - 9	Impact of Gas Backing Pressure and Geometry of Conical Nozzle on the Formation of Methane Clusters in Supersonic Jets Lu HY, Chen GL, Ni GQ, Li RX, Xu ZZ
10 - 20	Tuning the Excited-State Dynamics of GFP-Inspired Imidazolone Derivatives Petkova I, Dobrikov G, Banerji N, Duvanel G, Perez R, Dimitrov V, Nikolov P, Vauthey E
21 - 28	Theoretical Study of the Structural and Electronic Properties of the Fe-6-(C6H6)(m), m=3, 4, Complexes Valencia I, Castro M
29 - 36	Growth Pattern of Truncated Octahedra in Al-N (N <= 310) Clusters Shao XG, Wu X, Cai WS
37 - 44	Photodissociation of cis-, trans-, and 1,1-Dichloroethylene in the Ultraviolet Range: Characterization of Cl(P-2(J)) Elimination Hua LQ, Zhang XP, Lee WB, Chao MH, Zhang B, Lin KC
45 - 53	Molecular Dynamics Investigation of the Bimolecular Reaction BeH + H-2 -> BeH2 + H on an ab Initio Potential-Energy Surface Obtained Using Neural Network Methods with Both Potential and Gradient Accuracy Determination Le HM, Raff LM
54 - 59	Theoretical Study of YnO2 and YnO2- (n=1-8) Clusters Yang Z, Xiong SJ
60 - 67	Effect of Solvent Hydrogen Bonding on Excited-State Properties of Luminol: A Combined Fluorescence and DFT Study Moyon NS, Chandra AK, Mitra S
68 - 72	Exploring the Time Scales of H-Atom Elimination from Photoexcited Indole Iqbal A, Stavros VG
73 - 80	Insights into Photoinduced Electron Transfer between [Ru(bpy)(3)](2+) and [S2O8](2-) in Water: Computational and Experimental Studies Kaledin AL, Huang ZQ, Geletii YV, Lian TQ, Hill CL, Musaev DG
81 - 86	Resonant Coupling in the Heteronuclear Alkali Dimers for Direct Photoassociative Formation of X(0,0) Ultracold Molecules Stwalley WC, Banerjee J, Bellos M, Carollo R, Recore M, Mastroianni M
87 - 92	Conformational Analysis and Vibrational Circular Dichroism of Tris(ethylenediamine)ruthenium(II) Complex: A Theoretical Study Pandith AH, Pati SK
93 - 96	Role of pi-Conjugation in Influencing the Magnetic Interactions in Dinitrenes: A Broken-Symmetry Approach Ghosh R, Seal P, Chakrabarti S
97 - 104	Binding of Urea and Thiourea with a Barbiturate Derivative: Experimental and Theoretical Approach Dixit N, Shukla PK, Mishra PC, Mishra L, Roesky HW
105 - 116	Efficient alpha-(Alkylthio)alkyl-Type Radical Formation in (OH)-O-center dot-Induced Oxidation of alpha-(Methylthio)acetamide Wisniowski PB, Hug GL, Pogocki D, Bobrowski K
117 - 125	Free-Radical Chemistry of Disinfection Byproducts. 3. Degradation Mechanisms of Chloronitromethane, Bromonitromethane, and Dichloronitromethane Mincher BJ, Mezyk SP, Cooper WJ, Cole SK, Fox RV, Gardinali PR
126 - 132	Fast Regeneration of Carotenoids from Radical Cations by Isoflavonoid Dianions: Importance of the Carotenoid Keto Group for Electron Transfer Han RM, Chen CH, Tian YX, Zhang JP, Skibsted LH
133 - 142	Reorientations of Aromatic Amino Acids and Their Side Chain Models: Anisotropy Measurements and Molecular Dynamics Simulations Kuczera K, Unruh J, Johnson CK, Jas GS
143 - 150	Detecting the Same Individual Protein and Its Photoproducts via Fluorescence and Surface-Enhanced Raman Spectroscopic Imaging Schleifenbaum F, Peter S, Meixner AJ
151 - 161	Low Temperature Infrared Spectroscopy Study of Pyrazinamide: From the Isolated Monomer to the Stable Low Temperature Crystalline Phase Borba A, Albrecht M, Gomez-Zavaglia A, Suhm MA, Fausto R
162 - 171	Time-Resolved EPR Spectra of Spin-Correlated Radical Pairs: Spectral and Kinetic Modulation Resulting from Electron-Nuclear Hyperfine Interactions Mi QX, Ratner MA, Wasielewski MR
172 - 182	Fluorescence Spectroscopic Properties of Nitro-Substituted Diphenylpolyenes: Effects of Intramolecular Planarization and Intermolecular Interactions in Crystals Sonoda Y, Tsuzuki S, Goto M, Tohnai N, Yoshida M
183 - 190	Kinetic Model of the H2O2-SCN--OH--Cu2+ Oscillator and Its Application to the Interpretation of the Potentiometric Responses of Various Inert Electrodes Monitoring the Reaction Course Wisniewski A, Pekala K, Orlik M
191 - 200	Photoelectron Spectroscopy and Thermochemistry of the Peroxyformate Anion Villano SM, Eyet N, Wren SW, Ellison GB, Bierbaum VM, Lineberger WC
201 - 208	Time-Resolved CRDS Measurements of the N-2(A(3)Sigma(+)(u)) Density Produced by Nanosecond Discharges in Atmospheric Pressure Nitrogen and Air Stancu GD, Janda M, Kaddouri F, Lacoste DA, Laux CO
209 - 217	Solvation of Dichlorocarbene: Complexation with Aryl Ethers Moss RA, Wang L, Odorisio CM, Zhang M, Krogh-Jespersen K
218 - 231	Observation of the (A)over-tilde-(X)over-tilde Electronic Transitions of Cyclopentyl and Cyclohexyl Peroxy Radicals via Cavity Ringdown Spectroscopy Thomas PS, Chhantyal-Pun R, Miller TA
232 - 240	Heats of Formation of t-Butyl Peroxy Radical and t-Butyl Diazyl Ion: RRKM vs SSACM Rate Theories in Systems with Kinetic and Competitive Shifts Shuman NS, Bodi A, Baer T
241 - 246	Gas-Phase Reactions of Atomic Lanthanide Cations with Ammonia: Room-Temperature Kinetics and Periodicity in Reactivity Koyanagi GK, Cheng P, Bohme DK
247 - 255	Kinetics of Methane-Ethane Gas Replacement in Clathrate-Hydrates Studied by Time-Resolved Neutron Diffraction and Raman Spectroscopy Murshed MM, Schmidt BC, Kuhs WF
256 - 267	Change in Electronic Structure upon Optical Excitation of 8-Vinyladenosine: An Experimental and Theoretical Study Kodali G, Kistler KA, Narayanan M, Matsika S, Stanley RJ
268 - 277	Ultrafast Singlet-Singlet Energy Transfer in Self-Assembled via Metal-Ligand Axial Coordination of Free-Base Porphyrin-Zinc Phthalocyanine and Free-Base Porphyrin-Zinc Naphthalocyanine Dyads Maligaspe E, Kumpulainen T, Lemmetyinen H, Tkachenko NV, Subbaiyan NK, Zandler ME, D'Souza F
278 - 290	Temperature Dependence of Two Key Interstellar Reactions of H-3(+): O(P-3) + H-3(+) and CO + H-3(+) Klippenstein SJ, Georgievskii Y, McCall BJ
291 - 298	Experimental and Theoretical Analysis of the Kinetics of the Reaction of Atomic Bromine with 1,4-Dioxane Giri BR, Roscoe JA, Gonzalez-Garcia N, Olzmann M
299 - 303	UV Photodissociation of Protonated Gly-Trp and Trp-Gly Dipeptides and Their Complexes with Crown Ether in an Electrostatic Ion Storage Ring Ehlerding A, Wyer JA, Zettergren H, Kirketerp MBS, Nielsen SB
304 - 308	Evaporation-Induced Crystallization of Pluronic F127 Studied in Situ by Time-Resolved Infrared Spectroscopy Innocenzi P, Malfatti L, Piccinini M, Marcelli A
309 - 316	High Field S-33 Solid State NMR and First-Principles Calculations in Potassium Sulfates Moudrakovski I, Lang S, Patchkovskii S, Ripmeester J
317 - 323	Raman Peak Frequencies of Fluoromethane Molecules Measured in Clathrate Hydrate Crystals: Experimental Investigations and Density Functional Theory Calculations Uchida T, Ohmura R, Hori A
324 - 335	High-Field Solid-State Zn-67 NMR Spectroscopy of Several Zinc-Amino Acid Complexes Mroue KH, Power WP
336 - 342	A Spectroscopic and Computational Investigation of the Conformational Structural Changes Induced by Hydrogen Bonding Networks in the Glycidol-Water Complex Conrad AR, Teumelsan NH, Wang PE, Tubergen MJ
343 - 354	Products and Mechanism of the Reaction of Chlorine Atoms with 3-Pentanone in 700-950 Torr of N-2/O-2 Diluent at 297-515 K Kaiser EW, Wallington TJ, Hurley MD
355 - 359	Reaction Kinetics and Critical Phenomena: Iodination of Acetone in Isobutyric Acid plus Water near the Consolute Point Hu BC, Baird JK
360 - 368	Decomposition of Naphthalene by dc Gliding Arc Gas Discharge Yu L, Li XD, Tu X, Wang Y, Lu SY, Yan JH
369 - 378	Spectroscopic and Kinetic Properties of HO2 Radicals and the Enhancement of the HO2 Self Reaction by CH3OH and H2O Tang YX, Tyndall GS, Orlando JJ
379 - 386	Cloud Droplet Activation of Amino Acid Aerosol Particles Kristensson A, Rosenorn T, Bilde M
387 - 396	Interaction between Common Organic Acids and Trace Nucleation Species in the Earth's Atmosphere Xu YS, Nadykto AB, Yu FQ, Herb J, Wang W
397 - 407	Detailed Characterization of 2-Heptanone Conversion by Dielectric Barrier Discharge in N-2 and N-2/O-2 Mixtures Chiper AS, Blin-Simiand N, Heninger M, Mestdagh H, Boissel P, Jorand F, Lemaire J, Leprovost J, Pasquiers S, Popa G, Postel C
408 - 416	Investigation of the Radical Product Channel of the CH3OCH2O2 + HO2 Reaction in the Gas Phase Jenkin ME, Hurley MA, Wallington TJ
417 - 424	Theoretical Investigation of the Reactions of CF3CHFOCF3 with the OH Radical and Cl Atom Jia XJ, Liu YJ, Sun JY, Sun H, Su ZM, Pan XM, Wang RS
425 - 431	A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 1. Methodology Zhang SM, Baker J, Pulay P
432 - 442	A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 2. Organic Acids Zhang SM, Baker J, Pulay P
443 - 454	Metal Complexation and Biodegradation of EDTA and S,S-EDDS: A Density Functional Theory Study Chen LT, Liu T, Ma C
455 - 465	Theoretical Investigation of N-Nitrosodimethylamine Formation from Nitrosation of Trimethylamine Sun Z, Liu YD, Zhong RG
466 - 473	Density Functional Complexation Study of Metal Ions with Cysteine Pesonen H, Aksela R, Laasonen K
474 - 480	Accurate Calculated Optical Properties of Substituted Quaterphenylene Nanofibers Finnerty JJ, Koch R
481 - 485	Quaternary Amine-Induced Peptide Degradation via Cyclization Than CTL, Ferguson GA, Raghavachari K
486 - 497	Stabilization of Binuclear Chromium Carbonyls by Substitution of Thiocarbonyl Groups for Carbonyl Groups: Nearly Linear Structures for Cr-2(CS)(2)(CO)(9) Zhang Z, Li QS, Xie YM, King RB, Schaefer HF
498 - 503	Quantum-Chemical Studies on Hexaazaisowurtzitanes Ghule VD, Jadhav PM, Patil RS, Radhakrishnan S, Soman T
504 - 508	Analyzing the Optical Properties of a Conjugated Polymer by the Multimode Brownian Oscillator Model Ye J, Grimsdale AC, Zhao Y
509 - 515	New Insight into the Formation of Nitrogen Sulfide: A Quantum Chemical Study Pereira PSS, Macedo LGM, Pimentel AS
516 - 525	The Road to 13-15 Nano Structures: Structures and Energetics of (MYH2)(4) Tetramers (M = B, Al, Ga; Y = N, P, As) Timoshkin AY, Schaefer HF
526 - 534	Spectroscopic and Theoretical Study of the "Azo"-Dye E124 in Condensate Phase: Evidence of a Dominant Hydrazo Form Almeida MR, Stephani R, Dos Santos HF, de Oliveira LFC
535 - 542	Computational Studies of the Geometry and Electronic Structure of an All-Inorganic and Homogeneous Tetra-Ru-Polyoxotungstate Catalyst for Water Oxidation and Its Four Subsequent One-Electron Oxidized Forms Quinonero D, Kaledin AL, Kuznetsov AE, Geletii YV, Besson C, Hill CL, Musaev DG
543 - 551	Theoretical Study on the Photochemical Behavior of 4-Dimethylamino-4'-cyanodiphenylacetylene Amatatsu Y
552 - 562	Halogen Bonding: A Study based on the Electronic Charge Density Amezaga NJM, Pamies SC, Peruchena NM, Sosa GL
563 - 575	Structural Study of Selected Polyhalogenated Benzimidazoles (Protein Kinase CK2 Inhibitors) by Nuclear Quadrupole Double Resonance, X-ray, and Density Functional Theory Latosinska JN, Latosinska M, Seliger J, Zagar V, Maurin JK, Orzeszko A, Kazimierczuk Z
576 - 582	Astatine Standard Redox Potentials and Speciation in Acidic Medium Champion J, Alliot C, Renault E, Mokili BM, Cherel M, Galland N, Montavon G
583 - 588	Energy Barriers of Vinylidene Carbene Reactions from the Anti-Hermitian Contracted Schrodinger Equation Greenman L, Mazziotti DA
589 - 594	DFT Calculations of EPR Parameters for Copper(II)-Exchanged Zeolites Using Cluster Models Ames WM, Larsen SC
595 - 602	Cooperative Effect of Solvent in the Neutral Hydration of Ketenimine: An ab Initio Study Using the Hybrid Cluster/Continuum Model Sun XM, Wei XG, Wu XP, Ren Y, Wong NB, Li WK
603 - 612	Comparative Theoretical Studies of Energetic Substituted Carbon- and Nitrogen-Bridged Difurazans Zhang XW, Zhu WH, Xiao HM
613 - 623	Refined Theoretical Estimates of the Atomization Energies and Molecular Structures of Selected Small Oxygen Fluorides Feller D, Peterson KA, Dixon DA
624 - 632	Modeling of Molecular Charge Distribution on the Basis of Experimental Infrared Intensities and First-Principles Calculations: The Case of CH Bonds Milani A, Castiglioni C
633 - 639	Ab Initio Chemical Kinetic Study for Reactions of H Atoms with SiH4 and Si2H6: Comparison of Theory and Experiment Wu SY, Raghunath P, Wu JS, Lin MC
640 - 645	Alternative Kullback-Leibler Information Entropy for Enantiomers Janssens S, Bultinck P, Borgoo A, Van Alsenoy C, Geerlings P
646 - 651	He@Mo6Cl8F6: A Stable Complex of Helium Zou WL, Liu Y, Liu WJ, Wang T, Boggs JE
652 - 658	Combined Effects of One 8-Hydroxyquinoline/Picolinate and "CH"/N Substitutions on the Geometry, Electronic Structure and Optical Properties of mer-Alq(3) Gahungu G, Zhang JP, Ntakarutimana V, Gahungu N
659 - 665	{2+2} Cycloaddition of Alkyne with Titanium-Imido Complex: Theoretical Study of Determining Factor of Reactivity and Regioselectivity Ochi N, Nakao Y, Sato H, Sakaki S
666 - 672	Calculated Molecular Properties of Triangular Tribenzo and Perfluoro-Tribenzo Trimercuronin Macrocycles Munoz-Castro A, Carey DM, Arratia-Perez R
673 - 679	Nonlinear Optical Switching Properties in the Furylfulgide Aberchrome 540-Dihydrobenzofuran Derivative Pair of Photochromic Materials Seal P, Chakrabarti S
680 - 684	Wavelength-Dependent Photodissociation of Benzoic Acid Monomer in alpha C-O Fission Fang Q, Liu YJ
685 - 686	Comment on "New Interpretation of the CH Stretching Vibrations in Imidazolium-Based Ionic Liquids" Wulf A, Fumino K, Ludwig R
687 - 688	Reply to the "Comment on'New Interpretation of the CH Stretching Vibrations in Imidazolium-Based Ionic Liquids'" Lassegues JC, Grondin J, Cavagnat D, Johansson P