Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.106, No.44 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (31 articles)

10477 - 10481	New strategy for optimal control of femtosecond pump-dump processes Mitric R, Hartmann M, Pittner J, Bonacic-Koutecky V
10482 - 10487	Infrared Spectroscopy of Ni+(C2H2)(n) complexes: Evidence for intracluster cyclization reactions Walters RS, Jaeger TD, Duncan MA
10488 - 10493	Direct observation of OH formation and luminescent emission from photoexcited acetaldoxime Chowdhury PK
10494 - 10504	Non-adiabatic direct dynamics study of chromium hexacarbonyl photodissociation Paterson MJ, Hunt PA, Robb MA, Takahashi O
10505 - 10509	Structure, dynamics, and magnetic shieldings of permanganate ion in aqueous solution. A density functional study Buhl M
10510 - 10524	Conformational analysis using infrared and vibrational circular dichroism spectroscopies: The chiral cyclic sulfoxides 1-thiochroman-4-one S-oxide, 1-thiaindan S-oxide and 1-thiochroman S-oxide Devlin FJ, Stephens PJ
10525 - 10531	Vibrational spectrum and structure of the Fe2CO molecule. An infrared matrix isolation and density functional theory study Tremblay B, Gutsev G, Manceron L, Andrews L
10532 - 10542	Kinetics of reactions of Cl atoms with methane and chlorinated methanes Bryukov MG, Slagle IR, Knyazev VD
10543 - 10549	The nucleation and freezing of dilute nitric acid aerosols Dickens AB, Sloan JJ
10550 - 10553	Reaction of the butadiene cation with ethylene in the gas phase Hu HQ, Wenthold PG
10554 - 10562	On conformation and hydrogen bonding in vigabatrin amino acid molecule Sadlej-Sosnowska N, Dobrowolski JC, Oziminski WP, Mazurek AP
10563 - 10577	Gas-phase reactivity of Cu+ and Ag+ with glycerol: an experimental and theoretical study Boutreau L, Leon E, Rodriguez-Santiago L, Toulhoat P, Mo O, Tortajada J
10578 - 10583	Theoretical study of the rate constants and kinetic isotope effects of the 1,2-hydrogen-atom shift of methoxyl and benzyloxyl radicals assisted by water Fernandez-Ramos A, Zgierski MZ
10584 - 10589	Molecular dynamics Simulations of the hydrated trivalent transition metal ions Ti3+, Cr3+, and Co3+ Kritayakornupong C, Yague JI, Rode BM
10590 - 10595	Density functional theory studies on radical ions of selected polychlorinated biphenyls Arulmozhiraja S, Fujii T, Morita M
10596 - 10605	Accurate prediction of band gaps in neutral heterocyclic conjugated polymers Hutchison GR, Ratner MA, Marks TJ
10606 - 10612	Binding energies and three body potentials of He-3 and Ne-3: A hierarchical approach toward the basis set and correlation limit Huh SB, Lee JS
10613 - 10621	Pyrrole-2-carboxylic acid and its dimers: Molecular structures and vibrational spectrum Dubis AT, Grabowski SJ, Romanowska DB, Misiaszek T, Leszczynski J
10622 - 10629	On the molecular and electronic structure of spiroketones and half-molecule models Galasso V, Bogdanov J, Maslak P, Jones A
10630 - 10635	Al3On and Al3On- (n=1-3) clusters: Structures, photoelectron spectra, harmonic vibrational frequencies, and atomic charges Martinez A, Sansores LE, Salcedo R, Tenorio FJ, Ortiz JV
10636 - 10644	First evidence of rhombic (NaCl)(2)(-). Ab initio reexamination of the sodium chloride dimer anion Anusiewicz I, Skurski P, Simons J
10645 - 10654	Ab initio study of selective fluorescence ouenching of polycyclic aromatic hydrocarbons Goodpaster JV, Harrison JF, McGuffin VL
10655 - 10662	Structures of the 1,1-difluoroethylene and tetrafluoroethylene anions Hou XJ, Huang MB
10663 - 10672	Modeling of biomolecular systems with the quantum mechanical and molecular mechanical method based on the effective fragment potential technique: Proposal of flexible fragments Grigorenko BL, Nemukhin AV, Topol IA, Burt SK
10673 - 10680	Theoretical study of the effect of hydrogen-bonding on the stability and vibrational spectrum of isolated 2,2,2-trifluoroethanol and its molecular complexes Senent ML, Nino A, Munoz-Caro C, Smeyers YG, Dominguez-Gomez R, Orza JM
10681 - 10690	Delocalization does not always stabilize: A quantum chemical analysis of alpha-substituent effects on 54 alkyl and vinyl cations van Alem K, Lodder G, Zuilhof H
10691 - 10699	Energetic and topological analyses of cooperative sigma H- and pi H-bonding interactions Vorobyov I, Yappert MC, DuPre DB
10700 - 10706	Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2,2,5,5-tetramethyl-3-carboxypyrrolidine and 2,2,6,6-tetramethyl-4-carboxypiperidine nitroxides Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
10707 - 10717	Charge Model 3: A class IV charge model based on hybrid density functional theory with variable exchange Winget P, Thompson JA, Xidos JA, Cramer CJ, Truhlar DG
10718 - 10724	The influence of chromophore structure on intermolecular interactions. A study of selected rhodamines in polar protic and aprotic solvents Dela Cruz JL, Blanchard GJ
10725 - 10732	Aggregation of copper(II) tetrasulfonated phthalocyanine in aqueous salt solutions Camp PJ, Jones AC, Neely RK, Speirs NM