Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.113, No.15 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (39 articles)

3427 - 3430	Nonadiabatic Mixed Quantum-Classical Dynamic Simulation of pi-Stacked Oligophenylenevinylenes Sterpone F, Bedard-Hearn MJ, Rossky PJ
3431 - 3437	Distribution of Vibrational States of CO2 in the Reaction O(D-1) + CO2 from Time-Resolved Fourier Transform Infrared Emission Spectra Chen HF, Chiang HC, Matsui H, Tsuchiya S, Lee YP
3438 - 3446	Excited-State Forms of 2-Methylamino-6-methyl-4-nitropyridine N-Oxide and 2-Butylamino-6-methyl-4-nitropyridine N-Oxide Makarewicz A, Szemik-Hojniak A, van der Zwan G, Deperasinska I
3447 - 3454	Mapping the Distribution of Ion Positions as a Function of Quadrupole Ion Trap Mass Spectrometer Operating Parameters to Optimize Infrared Multiphoton Dissociation Remes PM, Glish GL
3455 - 3462	IR-UV Double Resonance Spectroscopy of the Hydrated Clusters of Guanosine and 9-Methylguanine: Evidence for Hydration Structures Involving the Sugar Group Saigusa H, Urashima S, Asami H
3463 - 3469	Laser-Controlled Dissociation of C2H22+ : Ehrenfest Dynamics Using Time-Dependent Density Functional Theory Liang WK, Isborn CM, Li XS
3470 - 3475	A Comparative Study of the H plus FO (v=0, j=0) -> (OH plus F)/(HF plus O) Reaction from QM and QCT Methods Chu TS, Zhang H, Yuan SP, Fu AP, Si HZ, Tian FH, Duan YB
3476 - 3480	Three Intermolecular Bonds Form a Weak but Rigid Complex: O(CH3)(2)center dot center dot center dot N2O Yamanou K, Tatamitani Y, Ogata T
3481 - 3490	Additivity of Substituent Effects. Core-Ionization Energies and Substituent Effects in Fluoromethylbenzenes Carroll TX, Thomas TD, Saethre LJ, Borve KJ
3491 - 3497	Joint Experimental and Theoretical Studies of the Mechanism for the Gas Phase Elimination Kinetics of Methyl 2,2-Dimethyl-3-hydroxypropionate Rotinov A, Ramirez B, Escalante L, Pereira D, Cordova T, Chuchani G
3498 - 3504	Relative Tropospheric Photolysis Rates of Acetaldehyde and Formaldehyde Isotopologues Measured at the European Photoreactor Facility Nilsson EJK, Bache-Andreassen L, Johnson MS, Nielsen CJ
3505 - 3516	Another Treatment of Fluorescence Polarization Microspectroscopy and Imaging Fisz JJ
3517 - 3522	Thermally Induced Sigmatropic Isomerization of Pseudosaccharyl Allylic Ether Gomez-Zavaglia A, Kaczor A, Almeida R, Cristiano MLS, Eusebio MES, Maria TMR, Mobili P, Fausto R
3523 - 3527	Reinvestigation of the Branching Ratio of the CN + O-2 Reaction Feng WH, Hershberger JF
3528 - 3534	Observation and Characterization of the CH3S(O)CH- and CH3S(O)CH-center dot H2O Carbene Anions by Photoelectron Imaging and Photofragment Spectroscopy Velarde L, Habteyes T, Glass RS, Sanov A
3535 - 3541	The C-H Stretch Intensities of Polycyclic Aromatic Hydrocarbon Cations. Origins and Astrophysical Implications Schmidt TW, Pino T, Brechignac P
3542 - 3544	Mechanism of Base-Promoted Dehydrochlorination of Pentachloroethane: Concerted or Stepwise? Liu XD, Meijer EJ
3545 - 3554	Effect of Halogenation on the Mechanism of the Atmospheric Reactions between Methylperoxy Radicals and NO. A computational Study Kosmas AM, Salta Z, Lesar A
3555 - 3559	CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures Bates DM, Tschumper GS
3560 - 3565	Intramolecular Addition of Cysteine Thiyl Radical to Phenylalanine and Tyrosine in Model Peptides, Phe (CysS(center dot)) and Tyr(CysS(center dot)): A Computational Study Naumov S, Schoneich C
3566 - 3575	Trinuclear Copper(I) Complex Containing 3,4,9,10,15,16-Hexamethyl-1,6,7,12,13,18-hexaazatrinaphthylene: A Structural, Spectroscopic, and Computational Study Lind SJ, Walsh TJ, Blackman AG, Polson MIJ, Irwin GIS, Gordon KC
3576 - 3587	Prediction of Remarkably Large Second-Order Nonlinear Optical Properties of Organoimido-Substituted Hexamolybdates Janjua MRSA, Liu CG, Guan W, Zhuang J, Muhammad S, Yan LK, Su ZM
3588 - 3593	Linear Energy Relationships for the Octahedral Preference of Mg, Ca and Transition Metal Ions Pontikis G, Borden J, Martinek V, Florian J
3594 - 3601	Interpretation of Raman and Raman Optical Activity Spectra of a Flexible Sugar Derivative, the Gluconic Acid Anion Kaminsky J, Kapitan J, Baumruk V, Bednarova L, Bour P
3602 - 3609	Abstraction Reactions of Heavy Cyclobutenes with Carbon Tetrachloride. A Theoretical Study Chen CH, Hsiao J, Su MD
3610 - 3614	Density Functional Theory Calculations of Solid Nitromethane under Hydrostatic and Uniaxial Compressions with Empirical van der Waals Correction Conroy MW, Oleynik II, Zybin SV, White CT
3615 - 3620	Hydrogen Bonds between Zwitterions: Intermediate between Classical and Charge-Assisted Ones. A Case Study Nelyubina YV, Antipin MY, Lyssenko KA
3621 - 3629	Raman Spectroscopy Study and First-Principles Calculations of the Interaction between Nucleic Acid Bases and Carbon Nanotubes Stepanian SG, Karachevtsev MV, Glamazda AY, Karachevtsev VA, Adamowicz L
3630 - 3638	2-and 3-Acetylpyrroles: A Combined Calorimetric and Computational Study Santos AFLOM, Gomes JRB, da Silva MAVR
3639 - 3647	Density Functional Theory in Prediction of Four Stepwise Protonation Constants for Nitrilotripropanoic Acid (NTPA) Govender KK, Cukrowski I
3648 - 3655	Estimation of Molecular Acidity via Electrostatic Potential at the Nucleus and Valence Natural Atomic Orbitals Liu SB, Pedersen LG
3656 - 3661	Heats of Formation and Bond Dissociation Energies of the Halosilanes, Methylhalosilanes, and Halomethylsilanes Grant DJ, Dixon DA
3662 - 3672	Matrix Photochemistry, Photoelectron Spectroscopy, Solid-Phase Structure, and Ring Strain Energy of beta-Propiothiolactone Dugarte NY, Erben MF, Romano RM, Boese R, Ge MF, Li Y, Della Vedova CO
3673 - 3676	Dichlorocarbene Addition to C-60 from the Trichloromethyl Anion: Carbene Mechanism or Bingel Mechanism? Gao XF, Ishimura K, Nagase S, Chen ZF
3677 - 3684	Theoretical Study of the 5-Aminotetrazole Thermal Decomposition Kiselev VG, Gritsan NP
3685 - 3689	A Mechanistic Study of S(N)2 Reaction in a Diol Solvent Im S, Jang SW, Kim HR, Oh YH, Park SW, Lee S, Chi DY
3690 - 3697	Comparison of G3 and G4 Theories for Radical Addition and Abstraction Reactions Lin CY, Hodgson JL, Namazian M, Coote ML
3698 - 3702	Steric Effect: Partitioning in Atomic and Functional Group Contributions Torrent-Sucarrat M, Liu SB, De Proft F
3703 - 3708	Quantitative Structure-Property Relationship Estimation of Cation Binding Affinity of the Common Amino Acids Jover J, Bosque R, Sales J