Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.114, No.12 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (53 articles)

4017 - 4030	Vibrational Autodetachment-Intramolecular Vibrational Relaxation Translated into Electronic Motion Adams CL, Schneider H, Weber JM
4031 - 4035	Magnetic Properties of Transition-Metal-Doped Tubular Gold Clusters: M@Au-24 (M = V, Cr, Mn, Fe, Co, and Ni) Yang AP, Fa W, Dong JM
4036 - 4044	Photochemical Ring-Opening of Cyclohexadiene: Quantum Wavepacket Dynamics on a Global Ab Initio Potential Energy Surface Schonborn JB, Sielk J, Hartke B
4045 - 4050	Excited State Processes of 2-Butylamino-6-methyl-4-nitropyridine N-oxide in Nonpolar Solvents. A Transient Absorption Spectroscopy Study de Klerk J, van Stokkum IHM, Szemik-Hojniak A, Deperasinska I, Gooijer C, Zhang H, Buma WJ, Ariese F
4051 - 4057	Ions and Hydrogen Bonding in a Hydrophobic Environment: CCl4 Bisson P, Xiao H, Kuo M, Kamelamela N, Shultz MJ
4058 - 4064	Substituent Effects on Dynamics at Conical Intersections: Cyclopentadienes Schalk O, Boguslavskiy AE, Stolow A
4065 - 4079	TD-DFT Study of the Excited-State Potential Energy Surfaces of 2-(2'-Hydroxyphenyl)benzimidazole and its Amino Derivatives Tsai HHG, Sun HLS, Tan CJ
4080 - 4085	Onset of Carbon-Carbon Bonding in Ta5Cy (y=0-6) Clusters: A Threshold Photoionization and Density Functional Theory Study Dryza V, Alvino JF, Metha GF
4086 - 4092	Experimental and Theoretical Gas-Phase Acidities, Bond Dissociation Energies, and Heats of Formation of HClOx, x=1-4 Meyer MM, Kass SR
4093 - 4098	Ag L-3-Edge X-ray Absorption Near-Edge Structure of 4d(10) (Ag+) Compounds: Origin of the Edge Peak and Its Chemical Relevance Miyamoto T, Niimi H, Kitajima Y, Naito T, Asakura K
4099 - 4108	Diphenylhexatrienes as Photoprotective Agents for Ultrasensitive Fluorescence Detection Pfiffi D, Bier BA, Marian CM, Schaper K, Seidel CAM
4109 - 4117	Hydrates of trans- and gauche-Difluoroacetic Acids: A High-Resolution Microwave Spectroscopic Study Ouyang B, Howard BJ
4118 - 4122	Cation-Dependent Fluorescent Properties of Naphthalimide Derivatives with N-Benzocrown Ether Fragment Panchenko PA, Fedorov YV, Perevalov VP, Jonusauskas G, Fedorova OA
4123 - 4130	Water-Assisted Dehalogenation of Thionyl Chloride in the Presence of Water Molecules Yeung CS, Ng PL, Guan XG, Phillips DL
4131 - 4137	Microwave Spectrum, r(0) Structure, Dipole Moment, Barrier to Internal Rotation, and Ab Initio Calculations for Fluoromethylsilane Durig JR, Panikar SS, Groner P, Nanaie H, Burger H, Moritz P
4138 - 4147	Unimolecular Reactions of CH2BrCH2Br, CH2BrCH2Cl, and CH2BrCD2Cl: Identification of the Cl-Br Interchange Reaction Friederich L, Duncan JR, Heard GL, Setser DW, Holmes BE
4148 - 4155	Vibrational Forster Transfer in Ice Ih Timmer RLA, Bakker HJ
4156 - 4162	Electron Transfer in the Supramolecular Donor-Acceptor Dyad of Zinc Hemiporphycene Fujitsuka M, Shimakoshi H, Tojo S, Cheng LL, Maeda D, Hisaeda Y, Majima T
4163 - 4168	Effects of Progressive Halogen Substitution on the Photoluminescence Properties of an Erbium-Porphyrin Complex Pizzoferrato R, Francini R, Pietrantoni S, Paolesse R, Mandoj F, Monguzzi A, Meinardi F
4169 - 4172	Persistent Spectral Hole-Burning in the R-1 Line of Cr3+-Doped NaMg[Al(oxalate)(3)]center dot 9(H2O/D2O) Induced by Resonant Energy Transfer Milos M, Hauser A
4173 - 4180	Photoinduced Structural Conversions of Transition Metal Chalcogenide Materials Teo MYC, Kulinich SA, Plaksin OA, Zhu AL
4181 - 4187	Matrix-Isolation and ab Initio Study of HNgCCF and HCCNgF Molecules (Ng = Ar, Kr, and Xe) Khriachtchev L, Domanskaya A, Lundell J, Akimov A, Rasanen M, Misochko E
4188 - 4196	Picosecond Dynamics of the Prototropic Reactions of 7-Hydroxyflavylium Photoacids Anchored at an Anionic Micellar Surface Freitas AA, Quina FH, Fernandes AC, Macanita AAL
4197 - 4202	Microwave Catalysis Revisited: An Analytical Solution Bren M, Janezic D, Bren U
4203 - 4209	Experimental and Theoretical Studies of the Homogeneous, Unimolecular Gas-Phase Elimination Kinetics of Trimethyl Orthovalerate and Trimethyl Orthochloroacetate Marquez E, Dominguez RM, Mora JR, Cordova T, Chuchani G
4210 - 4223	Quantum Mechanical Modeling for the GeX2/GeHX + GeH4 Reactions (X = H, F, Cl, and Br) Bundhun A, Blowers P, Ramasami P, Schaefer HF
4224 - 4231	Kinetics and Mechanism of Chlorine-Atom-Initiated Oxidation of Allyl Alcohol, 3-Buten-2-ol, and 2-Methyl-3-buten-2-ol Takahashi K, Xing JH, Hurley MD, Wallington TJ
4232 - 4237	The Utilization of Physisorption Analyzer for Studying the Hygroscopic Properties of Atmospheric Relevant Particles Ma QX, Liu YC, He H
4238 - 4245	Nuclear Field Shift Effect in Isotope Fractionation of Mercury during Abiotic Reduction in the Absence of Light Zheng W, Hintelmann H
4246 - 4253	Isotope Fractionation of Mercury during Its Photochemical Reduction by Low-Molecular-Weight Organic Compounds Zheng W, Hintelmann H
4254 - 4265	Thermodynamic Properties of the XO2, X2O, XYO, X2O2, and XYO2 (X, Y = Cl, Br, and I) Isomers Grant DJ, Garner EB, Matus MH, Nguyen MT, Peterson KA, Francisco JS, Dixon DA
4266 - 4271	Atmospheric Implications for Formation of Clusters of Ammonium and 1-10 Water Molecules Morrell TE, Shields GC
4272 - 4281	Structures and Heats of Formation of Simple Alkali Metal Compounds: Hydrides, Chlorides, Fluorides, Hydroxides, and Oxides for Li, Na, and K Vasiliu M, Li SG, Peterson KA, Feller D, Gole JL, Dixon DA
4282 - 4288	Solid/Liquid Phase Diagram of the Ammonium Sulfate/Malonic Acid/Water System Beyer KD, Schroeder J, Palet B
4289 - 4295	Quantum Chemical Characterization of Low-Lying Excited States of an Aryl Peroxycarbonate: Mechanistic Implications for Photodissociation Olsen S, Schwarzer D, Troe J, Smith SC
4296 - 4303	Theoretical Study of Polymerization Mechanism of p-Xylylene Based Polymers Smalara K, Gieldon A, Bobrowski M, Rybicki J, Czaplewski C
4304 - 4312	Mixed Quantum-Classical Reaction Path Dynamics of HCl Elimination from Chloroethane Bladow LL, Stopera CJ, Thweatt WD, Page M
4313 - 4324	Carbohydrate-Aromatic Interactions: The Role of Curvature on XH center dot center dot center dot pi Interactions Kurnar RM, Elango M, Subramanian V
4325 - 4333	Catalysis in the Oil Droplet/Water Interface for Aromatic Claisen Rearrangement Zheng YY, Zhang JP
4334 - 4339	QM/MM MD Simulations of Iodide Ion (I-) in Aqueous Solution: A Delicate Balance between Ion-Water and Water-Water H-Bond Interactions Tongraar A, Hannongbua S, Rode BM
4340 - 4353	Density Functional Theory Based Studies on the Nature of Raman and Resonance Raman Scattering of Nerve Agent Bound to Gold and Oxide-Supported Gold Clusters: A Plausible Way of Detection Majumdar D, Roszak S, Leszczynski J
4354 - 4363	On the Assessment of Some New Meta-Hybrid and Generalized Gradient Approximation Functionals for Calculations of Anharmonic Vibrational Frequency Shifts in Hydrogen-Bonded Dimers Kocevski V, Pejov L
4364 - 4374	Terahertz Spectroscopic Investigation of S-(+)-Ketamine Hydrochloride and Vibrational Assignment by Density Functional Theory Hakey PM, Allis DG, Hudson MR, Ouellette W, Korter TM
4375 - 4387	Quantum Chemical Modeling of the Cardiolipin Headgroup Dahlberg M, Marini A, Mennucci B, Maliniak A
4388 - 4393	Charge Transport Simulations in Conjugated Dendrimers Kose ME, Long H, Kim K, Graf P, Ginley D
4394 - 4399	Ab Initio/GIAO-CCSD(T) Study of the Trimethyl- and Dimethylsilicenium Ions: Structures, Si-29, C-13, and H-1 NMR Chemical Shifts, and IR Spectra Rasul G, Chen JL, Prakash GKS, Olah GA
4400 - 4417	Quantum Chemical Study of Conformational Fingerprints in the Photoelectron Spectra and (e, 2e) Electron Momentum Distributions of n-Hexane Morini F, Knippenberg S, Deleuze MS, Hajgato B
4418 - 4426	Reaction-Path Dynamics Calculations of the Cl + NH3 Hydrogen Abstraction Reaction: The Role of the Intermediate Complexes Monge-Palacios M, Espinosa-Garcia J
4427 - 4436	Theoretical Study of the Lactic Acid-Water System: Importance of Two-and Three-Body Interactions Smaga A, Sadlej J
4437 - 4445	Reversal of the Relative Stability of the Isomeric Radicals HSO and HOS upon Hydration and Their Reactions with Ozone Steudel R, Steudel Y
4446 - 4454	Geometries and Bond Energies of the He-MX, Ne-MX, and Ar-MX (M = Cu, Ag, Au; X = F, Cl) Complexes Evans CJ, Wright TG, Gardner AM
4455 - 4463	Analytical Potential Energy Surface and Kinetics of the NH3 + H -> NH2 + H-2 Hydrogen Abstraction and the Ammonia Inversion Reactions Espinosa-Garcia J, Corchado JC
4464 - 4470	Density Functional Investigations on the Charge Distribution, Vibrational Spectra, and NMR Chemical Shifts in Cucurbit[n]uril (n=5-12) Hosts Gobre VV, Pinjari RV, Gejji SP