Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.122, No.2 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (28 articles)

461 - 469	Acid Doping of Phenyl-Capped Aniline Dimer: Intermolecular Polaron Formation Mechanism and Its Applicability to Polyaniline Bogomolova OE, Sergeyev VG
470 - 481	Experimental and Theoretical Study of the Kinetics and Mechanism of the Reaction of Chlorine Atoms with CH3CHCICH3 and CD3CDCICD3 Sarzynski D, Fojcik L, Latajka Z
482 - 491	Transition from Low to High Iodide and Iodine Concentration States in the Briggs-Rauscher Reaction: Evidence on Crazy Clock Behavior Pagnacco MC, Maksimovic JP, Potkonjak NI, Bozic BD, Horvath AK
492 - 504	Strategical Designing of Donor-Acceptor-Donor Based Organic Molecules for Tuning Their Linear Optical Properties Sen R, Singh SP, Johari P
505 - 515	Inheritance of Photochromic Properties of Nitro-Substituted and Halogenated Spiropyrans Containing the Pyrrolidino[60]fullerene Pomogaev VA, Barachevsky VA, Tuktarov AR, Avramov PV, Artyukhov VY
516 - 528	Laser-Ablated U Atom Reactions with (CN)(2) to Form UNC, U(NC)(2), and U(NC)(4): Matrix Infrared Spectra and Quantum Chemical Calculations Fang ZT, Garner EB, Dixon DA, Gong Y, Andrews L, Liebov B
529 - 542	Photochemistry of Fe:H2O Adducts in Argon Matrixes: A Combined Experimental and Theoretical Study in the Mid-IR and UV-Visible Regions Deguin V, Mascetti J, Simon A, Ben Amor N, Aupetit C, Latournerie S, Noble JA
543 - 553	Role of Aromatic Cross-Links in Structure and Dynamics of Model Three-Stranded beta-Sheet Peptides Scheerer D, Chi H, McElheny D, Samer A, Keiderling TA, Hauser K
554 - 562	Fourier Transform Fluorescence-Encoded Infrared Spectroscopy Mastron JN, Tokmakoff A
563 - 573	Molecular Tensor Analysis of Third-Harmonic Scattering in Liquids Ford JS, Andrews DL
574 - 581	Temperature-Dependent Intramolecular Spin Coupling Interactions of a Flexible Bridged Nitronyl Nitroxide Biradical in Solution Wang D, Ma YJ, Wolf B, Kokorin AI, Baumgarten M
582 - 589	High-Resolution Infrared Spectra of the nu(1) Fundamental Bands of Mono-Substituted C-13 Propyne Isotopologues Doney KD, Zhao DF, Linnartz H
590 - 593	Isotope Effects on Nuclear Magnetic Shielding in Molecular Hydrogen Garbacz P, Lach G
594 - 600	Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach Salustro S, Ferrari AM, Gentile FS, Desmarais JK, Rerat M, Dovesi R
601 - 609	Generation and Stability of the gem-Diol Forms in Imidazole Derivatives Containing Carbonyl Groups. Solid-State NMR and Single-Crystal X-ray Diffraction Studies Crespi AF, Byrne AJ, Vega D, Chattah AK, Monti GA, Lazaro-Martinez JM
610 - 630	Assessing the Molecular Basis of the Fuel Octane Scale: A Detailed Investigation on the Rate Controlling Steps of the Autoignition of Heptane and Isooctane Monteiro JGS, Barbosa AGH, Henriques AM, Neves PHG, Furtado RS, Menezes RM, dos Santos AR, Fleming FP
631 - 638	Applied Potentials in Variable-Charge Reactive Force Fields for Electrochemical Systems Liang T, Antony AC, Akhade SA, Janik MJ, Sinnott SB
639 - 645	Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements Oppenheim JJ, Naserifar S, Goddard WA
646 - 651	Conformational Map of Phenolic Acids Cortijo V, Alonso ER, Mata S, Alonso JL
652 - 661	Theoretical Study of Small Iron-Oxyhydroxide Clusters and Formation of Ferrihydrite Das B
662 - 677	Growth Behavior and Electronic Structure of Noble Metal-Doped Germanium Clusters Mahtout S, Siouani C, Rabilloud F
678 - 689	Energy Selection in Nonadiabatic Transitions Granucci G, Melani G, Persico M, Van Leuven P
690 - 699	A Systematic DFT Study of Some Plausible Zn(II) and AI(III) Interaction Sites in N-Terminally Acetylated alpha-Synuclein Ramis R, Ortega-Castro J, Vilanova B, Adrover M, Fraut J
700 - 707	Theoretical Study of pK(a) Values for Trivalent Rare-Earth Metal Cations in Aqueous Solution Yu DH, Du RB, Xiao JC, Xu SM, Rong CY, Liu SB
708 - 713	Development of Embedded and Performance of Density Functional Methods for Molecular Crystals Dolgonos GA, Loboda OA, Boese AD
714 - 723	Molecular Recognition, Conformational Behavior, and Spectral Characteristics of Oxatub[4]arene Macrocycle Lande DN, Gejji SP
724 - 732	Comment on "Natural Bond Orbitals and the Nature of the Hydrogen Bond" Weinhoid F, Glendening ED
733 - 736	Reply to "Comment on 'Natural Bond Orbitals and the Nature of the Hydrogen Bond"' Stone AJ, Szalewicz K