Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.104, No.3 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (32 articles)

443 - 445	On the long-range charge transfer in DNA Berlin YA, Burin AL, Ratner MA
446 - 450	How should we calculate transition state geometries for radical reactions? The effect of spin contamination on the prediction of geometries for open-shell saddle points Chuang YY, Coitino EL, Truhlar DG
451 - 457	Dielectric friction and rotational diffusion of hydrogen bonding solutes Wiemers K, Kauffman JF
458 - 463	Kinetic energy release distribution in the dissociation of toluene molecular ion. The tropylium vs benzylium story continues Moon JH, Choe JC, Kim MS
464 - 471	alpha,omega-diphenylpolyenes cabable of exhibiting twisted intramolecular charge transfer fluorescence: A fluorescence and fluorescence probe study of nitro- and nitrocyano-substituted 1,4-diphenylbutadienes Singh AK, Darshi M, Kanvah S
472 - 475	Microscopic dynamics of deterministic chemical chaos Wang HL, Li QS
476 - 482	Excited-state intramolecular proton transfer in 2-(2 ＇-acetamidophenyl)benzimidazole Santra S, Krishnamoorthy G, Dogra SK
483 - 489	Vibrational line shifts in supercritical fluids Egorov SA, Skinner JL
490 - 496	Redox chemistry of gaseous reactants inside photoexcited FeAlPO4 molecular sieve Ulagappan N, Frei H
497 - 503	Direct ab initio dynamics study on a gas phase microsolvated S(N)2 reaction of F-(H2O) with CH3Cl Tachikawa H
504 - 508	Photoelectron spectroscopy and theoretical calculations of SO4-and HSO4-: Confirmation of high electron affinities of SO4 and HSO4 Wang XB, Nicholas JB, Wang LS
509 - 513	Conformational study of 3-methyltetrahydropyran by (2+1) resonance-enhanced multiphoton ionization spectroscopy Kim DC, Baer T
514 - 520	Far-infrared spectrum, ab initio, and DFT calculations and two-dimensional torsional potential function of dimethylallene (3-methyl-1,2-butadiene) Bell S, Groner P, Guirgis GA, Durig JR
521 - 529	Influence of the collision energy on the O(D-1)+RH -> OH(X-2 Pi)+R (RH = CH4, C2H6, C3H8) reaction dynamics: A laser-induced fluorescence and quasiclassical trajectory study Gonzalez M, Puyuelo MP, Hernando J, Sayos R, Enriquez PA, Guallar J, Banos I
530 - 538	Ring expansion in methylene pyrrole radicals. Quantum chemical calculations Dubnikova F, Lifshitz A
539 - 551	Quenching rate constants of NCl(a(1)Delta) at room temperature Hewett KB, Manke GC, Setser DW, Brewood G
552 - 556	Acid-base chemistry on crystalline ice: HCl+NH3 Pursell CJ, Zaidi M, Thompson A, Fraser-Gaston C, Vela E
557 - 561	Detection of transient intermediates in the photochemical reaction of hydrogen peroxide with dimethyl sulfoxide by time-resolved EPR techniques Woodward JR, Lin TS, Sakaguchi Y, Hayashi H
562 - 567	Weighted quasi-Newton and variable-order, variable-step Adams algorithm for determining site-specific reaction rate constants He F, Marshall AG
568 - 576	Charged species in the radiolysis of supercritical CO2 Dimitrijevic NM, Takahashi K, Bartels DM, Jonah CD, Trifunac AD
577 - 583	Low-pressure study of the reactions of Br atoms with alkenes. 3. Reactions with 2-methyl-2-butene, 2,3-dimethyl-2-butene, and 1-hexene Bedjanian Y, Poulet G, Le Bras G
584 - 588	Ice formation in (NH4)(2)SO4-H2O particles Bertram AK, Koop T, Molina LT, Molina MJ
589 - 595	Vibronic coupling and Jahn-Teller effects in negatively charged corannulene Yamabe T, Yahara K, Kato T, Yoshizawa K
596 - 599	The ferric wheel revisited Bruno J, Silbey RJ
600 - 609	Structure and spectra of HOCl(H2O)(n) clusters, n=1-4: A theoretical calculation Ortiz-Repiso M, Escribano R, Gomez PC
610 - 617	The free energies of reactions of chlorinated methanes with aqueous monovalent anions: Application of ab initio electronic structure theory Bylaska EJ, Dixon DA, Felmy AR
618 - 625	Use of the resonance Raman intensities to check the density functional theory derived force field of the free base porphine Tazi M, Lagant P, Vergoten G
626 - 634	Dynamics of the OH+Cl-2 -> HOCl+Cl reaction: Ab initio investigation and quasiclassical trajectory calculations of reaction selectivity Melissas VS, Drougas E, Bakalbassis EG, Kosmas AM
635 - 643	A density functional study of the optical spectra and nonlinear optical properties of heteroleptic tetrapyrrole sandwich complexes: The porphyrinato-porphyrazinato-zirconium(IV) complex as a case study Ricciardi G, Rosa A, van Gisbergen SJA, Baerends EJ
644 - 651	Transition state dynamics of Ar-n(ClHCl) (n=0.5): Effects of complex formation on the dynamics and spectroscopy Lavender HB, McCoy AB
652 - 660	Theoretical conformational analysis of thiacrown macrocycles Hill SE, Feller D
661 - 672	Combined theoretical and vibrational study of dihexylbithienoquinonoid derivatives with regioregular head-to-head, head-to-tail, and tail-to-tail orientations Hernandez V, Losada SC, Casado J, Higuchi H, Navarrete JTL