Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.114, No.10 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (47 articles)

3371 - 3383	Potential Energy Surfaces Fitted by Artificial Neural Networks Handley CM, Popelier PLA
3384 - 3390	Excess Polarizability Reveals Exciton Localization/Delocalization Controlled by Linking Positions on Porphyrin Rings in Butadiyne-Bridged Porphyrin Dimers She CX, Easwaramoorthi S, Kim P, Hiroto S, Hisaki I, Shinokubo H, Osuka A, Kim D, Hupp JT
3391 - 3402	(HCN)(m)-M-n (M = K, Ca, Sr): Vibrational Excitation Induced Solvation and Desolvation of Dopants in and on Helium Nanodroplets Douberly GE, Stiles PL, Miller RE, Schmied R, Lehmann KK
3403 - 3410	Theoretical Studies for the Rates and Kinetic Isotope Effects of the Excited-State Double Proton Transfer in the 1:1 7-Azaindole:H2O Complex Using Variational Transition State Theory Including Multidimensional Tunneling Duong MPT, Kim Y
3411 - 3417	Vacuum Ultraviolet Photofragmentation of Sarcosine: Photoionization Mass Spectrometric and Theoretical Insights Guo HJ, Zhang LD, Deng L, Jia LY, Pan Y, Qi F
3418 - 3422	Photophysical Properties of Coordination-Driven Self-Assembled Metallosupramolecular Rhomboids: Experimental and Theoretical Investigations Zhao GJ, Northrop BH, Stang PJ, Han KL
3423 - 3430	Solvent Dependence of the Kinetic Isotope Effect in the Reaction of Ascorbate with the 2,2,6,6-Tetramethylpiperidine-1-oxyl Radical: Tunnelling in a Small Molecule Reaction Sajenko I, Pilepic V, Brala CJ, Ursic S
3431 - 3442	Luminescence, Singlet Oxygen Production, and Optical Power Limiting of Some Diacetylide Platinum(II) Diphosphine Complexes Glimsdal E, Carlsson M, Kindahl T, Lindgren M, Lopes C, Eliasson B
3443 - 3448	Photochemical Decomposition of N2O by Lyman-alpha Radiation: Scientific Basis for a Chemical Actinometer Rajappan M, Buttner M, Cox C, Vates JT
3449 - 3456	Structures of Alkali Metal Ion-Adenine Complexes and Hydrated Complexes by IRMPD Spectroscopy and Electronic Structure Calculations Rajabi K, Gillis EAL, Fridgen TD
3457 - 3465	HRMAS H-1 NMR Conformational Study of the Resin-Bound Amyloid-Forming Peptide GNNQQNY from the Yeast Prion Sup35 Andrey SB, Chan ML, Power WP
3466 - 3470	Degenerate Two-Photon Absorption in All-Trans Retinal: Nonlinear Spectrum and Theoretical Calculations Vivas MG, Silva DL, Misoguti L, Zalesny R, Bartkowiak W, Mendonca CR
3471 - 3482	Electronic Energy Migration on Different Time Scales: Concentration Dependence of the Time-Resolved Anisotropy and Fluorescence Quenching of Lumogen Red in Poly(methyl methacrylate) Colby KA, Burdett JJ, Frisbee RF, Zhu L, Dillon RJ, Bardeen CJ
3483 - 3488	Coefficients of Evaporation and Gas Phase Diffusion of Low-Volatility Organic Solvents in Nitrogen from Interferometric Study of Evaporating Droplets Jakubczyk D, Derkachov G, Do Duc T, Kolwas K, Kolwas M
3489 - 3494	Terahertz (Far-Infrared) Characterization of Tris(hydroxymethyl)aminomethane Using High-Resolution Waveguide THz-TDS Harsha SS, Grischkowsky D
3495 - 3502	Matrix Isolation and Ab Initio Study of Trans-Trans and Trans-Cis Dimers of Formic Acid Marushkevich K, Khriachtchev L, Lundell J, Domanskaya A, Rasanen M
3503 - 3509	Electrospray Mass Spectrometry Studies of Purified Aluminum Tridecamer in a 50:50 Water/Acetonitrile Mixture Lin YF, Lee DJ
3510 - 3515	Controlling the Equilibrium of Formic Acid with Hydrogen and Carbon Dioxide Using Ionic Liquid Yasaka Y, Wakai C, Matubayasi N, Nakahara M
3516 - 3522	Mechanistic and Kinetic Study of CH2O+O-3 Reaction Wang F, Sun H, Sun JY, Jia XJ, Zhang YJ, Tang YZ, Pan XM, Su ZM, Hao LZ, Wang RS
3523 - 3532	Atmospheric Chemistry of Isopropyl Methyl Methylphosphonate and Dimethyl N,N-Dimethylphosphoroamidate Aschmann SM, Tuazon EC, Long WD, Atkinson R
3533 - 3539	Desorption of Polycyclic Aromatic Hydrocarbons from Soot Surface: Five-and Six-Ring (C-22, C-24) PAHs Bedjanian Y, Nguyen ML, Guilloteau A
3540 - 3550	Study of 2-H-Heptafluoropropane and Its Thermal Decomposition Using UV Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations Copeland G, Lee EPF, Dyke JM, Chow WK, Mok DKW, Chau FT
3551 - 3555	TDDFT Study of the Optical Properties of Cy5 and Its Derivatives Bamgbelu A, Wang J, Leszczynski J
3556 - 3568	Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride Rahaman O, van Duin ACT, Bryantsev VS, Mueller JE, Solares SD, Goddard WA, Doren DJ
3569 - 3575	Role of Clay Minerals in Oil-Forming Reactions Geatches DL, Clark SJ, Greenwell HC
3576 - 3582	Accurately Characterizing the pi-pi Interaction Energies of Indole-Benzene Complexes Geng Y, Takatani T, Hohenstein EG, Sherrill CD
3583 - 3590	Experimental and Computational Thermochemical Study and Solid-Phase Structure of 5,5-Dimethylbarbituric Acid Roux MV, Notario R, Foces-Foces C, Temprado M, Ros F, Emel'yanenko VN, Verevkin SP
3591 - 3601	Vibrational Circular Dichroism and IR Absorption Spectra of Amino Acids: A Density Functional Study Ji Z, Santamaria R, Garzon IL
3602 - 3608	DFT Study of H Adsorption on Magnesium-Doped Aluminum Clusters Varano A, Henry DJ, Yarovsky I
3609 - 3614	Partially Fluorinated Butatrienes: A Coupled Cluster Study Ehm C, Lentz D
3615 - 3621	Charge Transfer in Uranyl(VI) Halides [UO2X4](2-) (X = F, Cl, Br, and I). A Quantum Chemical Study of the Absorption Spectra Ruiperez F, Wahlgren U
3622 - 3629	On the Electron Affinity of Nitromethane (CH3NO2) Bull JN, Maclagan RGAR, Harland PW
3630 - 3641	The Vibrational Spectrum of Parabanic Acid by Inelastic Neutron Scattering Spectroscopy and Simulation by Solid-State DFT Hudsou MR, Allis DG, Hudson BS
3642 - 3648	Ab Initio Chemical Kinetics for the Reaction of an H Atom with Si3H8 Varma DH, Raghunath P, Lin MC
3649 - 3654	Intramolecular Proton Transfer in Calixphyrin Derivatives Hornicek J, Dvorakova H, Bour P
3655 - 3667	Theoretical Studies of the Structural, Electronic, and Optical Properties of Phosphafluorenes Yin J, Chen RF, Zhang SL, Ling QD, Huang W
3668 - 3682	Second-Order State-Specific Multireference Moller-Plesset Perturbation Theory (SS-MRMPPT) Applied to Geometry Optimization Mahapatra US, Chattopadhyay S, Chaudhuri RK
3683 - 3690	Cyclooctatetraenes Tetrakis-Annelated with alpha-Dithio- or alpha-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 pi Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, sigma Bonds between Two Pairs of Chalcogen Atoms Zhou X, Hrovat DA, Borden WT
3691 - 3697	From Tortoise-Shell-Like Molecular Segments to C4nH2nN2n (n=3-8) Cages Stabilized by Alkenyl: A Theoretical Study Shi LW, Wu WM, Zhao G, Chen MB
3698 - 3702	Boryl Substitution of Acetaldehyde Makes It an Enol: Inconsistency between Gn/CBS and Ab Initio/DFT Data Balabin RM
3703 - 3712	Conformational Behavior of CH3OC(O)SX (X = CN and SCN) Pseudohalide Congeners. A Combined Experimental and Theoretical Study Torrico-Vallejos S, Erben MF, Ge MF, Willner H, Della Vedova CO
3713 - 3717	Ab Initio Study of Nonadditivity Effects: Spin-Spin Coupling Constants for Tetrafluoroethene in Ternary pi Complexes Del Bene JE, Alkorta I, Elguero J
3718 - 3730	Sums and Densities of Fully Coupled Anharmonic Vibrational States: A Comparison of Three Practical Methods Nguyen TL, Barker JR
3731 - 3736	Comment on "The Concept of Protobranching and Its Many Paradigm Shifting Implications for Energy Evaluations" Fishtik I
3737 - 3740	Reply to the "Comment on'The Concept of Protobranching and Its Many Paradigm Shifting Implications for Energy Evaluations'" Schleyer PV, McKee WC
3741 - 3741	Comment on "Mechanistic Investigations on the Belousov-Zhabotinsky Reaction with Oxalic Acid Substrate. 2. Measuring and Modeling the Oxalic Acid-Bromine Chain Reaction and Simulating the Complete Oscillatory System" Machado PB, Faria RB
3742 - 3742	Reply to the "Comment on'Mechanistic Investigations on the Belousov-Zhabotinsky Reaction with Oxalic Acid Substrate. 2. Measuring and Modeling the Oxalic Acid-Bromine Chain Reaction and Simulating the Complete Oscillatory System'" Wittmann M, Noszticzius Z