Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.111, No.50 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (50 articles)

12859 - 12863	K-39 quadrupolar and chemical shift tensors for organic potassium complexes and diatomic molecules Lee PK, Chapman RP, Zhang L, Hu J, Barbour LJ, Elliott EK, Gokel GW, Bryce DL
12864 - 12866	Hf-3 cluster is triply (sigma-, pi-, and delta-) aromatic in the lowest D-3h, (1)A(1)' state Averkiev BB, Boldyrev AI
12867 - 12870	Another look at magic-angle-detected fluorescence and emission anisotropy decays in fluorescence microscopy Fisz JJ
12871 - 12877	Equilibrium constants in reactions of 2-aminoethanol and ammonia with isophthalaldehyde and terephthalaldehyde Kulla E, Zuman P
12878 - 12890	Dynamics of ultrafast intramolecular charge transfer with 1-tert-butyl-6-cyano-1,2,3,4-tetrahydroquinoline (NTC6) in n-hexane and acetonitrile Druzhinin SI, Kovalenko SA, Senyushkina T, Zachariasse KA
12891 - 12900	Solvent dependence of absorption and emission spectra of Ru(bpy)(2)(CN)(2): Experiment and explanation based on electronic structure theory Fodor L, Lendvay G, Horvath A
12901 - 12913	Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: Can modern computational chemistry methods explain experimental controversies? Nemykin VN, Hadt RG, Belosludov RV, Mizuseki H, Kawazoe Y
12914 - 12931	A Monte Carlo study of isomers and structural evolution in benzene-cyclohexane clusters: (C6H6)(C6H12)(n), n=3-7, 12 Easter DC, Roof JA, Butts LJ
12932 - 12937	Interstellar molecule CCCN may be formed by charge-stripping of [CCCN](-) in the gas phase, and when energized, undergoes loss of C with partial carbon scrambling Maclean MJ, Fitzgerald M, Bowie JH
12938 - 12943	Density functional theory study of small vanadium oxide clusters Jakubikova E, Rappe AK, Bernstein ER
12944 - 12953	Optical energy transport and interactions between the excitations in a coumarin-perylene bisimide dendrimer Augulis R, Pugzlys A, Hurenkamp JH, Feringa BL, van Esch JH, van Loosdrecht PHM
12954 - 12960	Molecular dynamics in paramagnetic materials as studied by magic-angle spinning H-2 NMR spectra Mizuno M, Suzuki Y, Endo K, Murakami M, Tansho M, Shimizu T
12961 - 12965	Compartmental analysis in photophysics: Fluorescence decay kinetics and identifiability analysis of a model for successive complexation Boens N, Novikov E
12966 - 12971	Local density enhancement in supercritical carbon dioxide studied by Raman spectroscopy Cabaco MI, Longelin S, Danten Y, Besnard M
12972 - 12976	Preparation, X-ray crystallography, and thermal decomposition of some transition metal perchlorate complexes of hexamethylenetetramine Singh G, Baranwal BP, Kapoor IPS, Kumar D, Frohlich R
12977 - 12984	Ab initio energies and product branching ratios for the O+C3H6 reaction DeBoer GD, Dodd JA
12985 - 12994	Classification of dynamic vibronic couplings in vibrational real-time spectra of a thiophene derivative by few-cycle pulses Kobayashi T, Wang Z, Otsubo T
12995 - 13002	Adipic and malonic acid aqueous solutions: Surface tensions and saturation vapor pressures Riipinen I, Koponen IK, Frank GP, Hyvaerinen AP, Vanhanen J, Lihavainen H, Lehtinen KEJ, Bilde M, Kulmala M
13003 - 13022	Influence of particle aspect ratio on the midinfrared extinction spectra of wavelength-sized ice crystals Wagner R, Benz S, Moehler O, Saathoff H, Schnaiter M, Leisner T
13023 - 13031	Photochemistry of the indoor air pollutant acetone on Degussa P25TiO(2) studied by chemical ionization mass spectrometry Schmidt CM, Buchbinder AM, Weitz E, Geiger FM
13032 - 13037	Electrospray mass spectrometric detection of products and short-lived intermediates in aqueous aerosol microdroplets exposed to a reactive gas Enami S, Vecitis CD, Cheng J, Hoffmann MR, Colussi AJ
13038 - 13045	Manipulation and characterization of aqueous sodium dodecyl sulfate/sodium chloride aerosol particles Buajarern J, Mitchem L, Reid JP
13046 - 13052	Mechanism of thiol oxidation by the superoxide radical Cardey B, Foley S, Enescu M
13053 - 13060	Scaling in nonstationary voltammetry representations Anastassiou CA, Parker KH, O'Hare D
13061 - 13068	Multichannel photoinduced intramolecular electron-transfer excitations in a bis-naphthalimide spermine conjugate by time-dependent density functional theory Li JQ, Li XY
13069 - 13074	Tautomeric forms of azolide anions: Vertical electron detachment energies and Dyson orbitals Melin J, Singh RK, Mishra MK, Ortiz JV
13075 - 13087	Bonding analyses, formation energies, and vibrational properties of M-R(2)dtc complexes (M = Ag(I), Ni(II), Cu(III), or Zn(II)) Georgieva I, Trendafilova N
13088 - 13098	Theoretical study of reaction mechanisms of OH radical with toluene 1,2-epoxide/2-methyloxepin Cartas-Rosado R, Castro M
13099 - 13105	Theoretical investigations of oxygen-17 NMR chemical shifts to discriminate among helical forms De Gortari I, Galvan M, Ireta J, Segall M, Pickard CJ, Payne M
13106 - 13111	Theoretical analysis of the electronic properties of N3 derivatives Rekhis M, Labat F, Ouamerali O, Ciofini I, Adamo C
13112 - 13125	O-H bond dissociation enthalpies of oximes: A theoretical assessment and experimental implications Chong SS, Fu Y, Liu L, Guo QX
13126 - 13132	Carbon-13 chemical shift tensors of disaccharides: Measurement, computation and assignment Shao LM, Yates JR, Titman JJ
13133 - 13147	Geometry and stability of BenCm (n=1-10; m=1, 2, ..., to 11-n) clusters Ghouri MM, Yareeda L, Mainardi DS
13148 - 13156	Computational study on the structures of the [H, Si, N, C, O] isomers: Possible species of interstellar interest Dover MR, Evans CJ
13157 - 13162	Computational study of Iron(II) systems containing ligands with nitrogen heterocyclic groups Kirgan RA, Rillema AP
13163 - 13167	Adiabatic capture theory applied to N+NH -> N-2+H at low temperature Frankcombe TJ, Nymant G
13168 - 13171	Automated exploration of adsorption structures of an organic molecule on RuH2-BINAP by the ONIOM method and the scaled hypersphere search method Maeda S, Ohno K
13172 - 13181	Influence of intermolecular interactions on the Mossbauer quadrupole splitting of organotin(IV) compounds as studied by DFT calculations Karpati S, Szalay R, Csaszar AG, Suvegh K, Nagyi S
13182 - 13192	Resonance Raman intensity analysis of the excited-state proton-transfer dynamics of 2-hydroxybenzaidehyde in the charge-transfer/proton-transfer absorption band Jiang XL, Pei KM, Wang HG, Zheng XM, Fang WH, Phillips DL
13193 - 13199	Ab initio study of low-lying electronic states of SnCl2+ Lee EPF, Dyke JM, Chow WK, Mok DKW, Chau FT
13200 - 13208	Theoretical study of the benzyl plus O-2 reaction: Kinetics, mechanism, and product branching ratios Murakami Y, Oguchi T, Hashimoto K, Nosaka Y
13209 - 13217	Computational study of the enthalpies of formation, Delta H-f degrees, and mean bond enthalpies, mBEs, of H4-nEXn0/- and H3-nEXn+/0 (E = C, B; X = F-I) Raabe I, Himmel D, Krossing I
13218 - 13232	New insights into the bromination reaction for a series of alkenes - A computational study Islam SM, Poirier RA
13233 - 13237	Bonding of CO and NO to NiO(100): a strategy for obtaining accurate adsorption energies Mehdaoui I, Kluner T
13238 - 13244	Van der Waals complexes of Cu, Ag, and Au with hydrogen sulfide. The bonding character Granatier J, Urban M, Sadlej AJ
13245 - 13254	A quantitative scale for the extent of conjugation of the amide bond. Amidity percentage as a chemical driving force Mucsi Z, Tsai A, Szori M, Chass GA, Viskolcz B, Csizmadia IG
13255 - 13263	A theoretical study on the electronic structure of Au-XO(0,-1,+1) (X = C, N, and O) complexes: Effect of an external electric field Tielens F, Gracia L, Polo V, Andres J
13264 - 13271	Performance of the spin-flip and multireference methods for bond breaking in hydrocarbons: A benchmark study Golubeva AA, Nemukhin AV, Klippenstein SJ, Harding LB, Krylov AI
13272 - 13277	Comparison of ab initio and DFT electronic structure methods for peptides containing an aromatic ring: Effect of dispersion and BSSE Shields AE, van Mourik T
13278 - 13282	Some comments on valence bond representations for the radical exchange reaction X-circle+R : Y -> X : R+Y-circle Harcourt RD, Schaefer K, Coote ML