Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.112, No.17 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (48 articles)

3789 - 3812	Control of molecular fragmentation using shaped femtosecond pulses Lozovoy VV, Zhu X, Gunaratne TC, Harris DA, Shane JC, Dantus M
3813 - 3815	Low-lying electronic states and dissociation energies of the monochlorides of Cr, Mn, Fe, Co, and Ni Hildenbrand DL
3816 - 3822	Resonant vibrational excitation and de-excitation of N-2(upsilon) by low-energy electrons Poparic GB, Ristic M, Belic DS
3823 - 3830	Excited-state dynamics of nitroperylene in solution: Solvent and excitation wavelength dependence Mohammed OF, Vauthey E
3831 - 3836	Two-photon excitation fluorescence correlation Spectroscopy of diffusion for Gaussian-Lorentzian volumes Marrocco M
3837 - 3845	A crossed beam and Ab initio study of the reaction of atomic boron with ethylene Zhang FT, Gu XB, Kaiser RI, Balucani N, Huang CH, Kao CH, Chang AHH
3846 - 3851	Velocity map imaging of dissociative ionization and coulomb explosion of CH3I induced by a femtosecond laser Wang YM, Zhang S, Wei ZR, Zhang B
3852 - 3864	Ground- and excited-state infrared spectra of an azacrown-substituted [(bpy)Re(CO)L-3](+) complex: Structure and bonding in ground and excited states and effects of Ba2+ binding Lewis JD, Towrie M, Moore JN
3865 - 3869	Photoinduced triplet-triplet energy transfer via the 2-Ureido-4[1H]-pyrimidinone self-complementary quadruple hydrogen-bonded module Wang SM, Yu ML, Ding J, Tung CH, Wu LZ
3870 - 3878	Interaction in the ternary complexes of HCl-methanol-X, X = H2O or NH3 : Ab initio calculations and on-the-fly molecular dynamics Kulczycka K, Kalbarczyk P, Uras-Aytemiz N, Sadlej J
3879 - 3885	Photochemistry of naphthalimide photoacid generators Malval JP, Suzuki S, Morlet-Savary F, Allonas X, Fouassier JP, Takahara S, Yamaoka T
3886 - 3890	Untangling the excited states of DR1 in solution: An experimental and theoretical study De Boni L, Toro C, Masunov AE, Hernandez FE
3891 - 3897	Evaluation of data for atmospheric models: Master equation/RRKM calculations on the combination reaction, BrO+NO2 -> BrONO2, a conundrum Walsh R, Golden DA
3898 - 3905	Combined electron magnetic resonance and density functional theory study of 10 K x-irradiated beta-D-Fructose single crystals Tarpan M, Sagstuen E, Pauwels E, Vrielinck H, Waroquier M, Callens F
3906 - 3910	Photochemical upconversion approach to broad-band visible light generation Singh-Rachford TN, Islangulov RR, Castellano FN
3911 - 3920	Experimental determination of conformational isomerization energy thresholds in serotonin LeGreve TA, Clarkson JR, Zwier TS
3921 - 3926	Far-infrared band strengths in the water dimer: Experiments and calculations Ceponkus J, Uvdal P, Nelander B
3927 - 3934	Stress dependence of paramagnetic point defects in amorphous silicon oxide Leto A, Munisso MC, Porporati AA, Zhu WL, Pezzotti G
3935 - 3942	Revised explanation of the pH oscillations in the iodate-thiosulfate-sulfite system Horvath AK
3943 - 3946	Magnetic field effect on photoinduced electron transfer between [Cu(phen)(2)](2+) and DNA Dey D, Bose A, Pramanik N, Basu S
3947 - 3952	Spectroscopic study of shock-induced decomposition in ammonium perchlorate single crystals Gruzdkov YA, Winey JM, Gupta YM
3953 - 3958	The destruction of atmospheric pressure propane and propene using a surface discharge plasma reactor Hill SL, Kim HH, Futamura S, Whitehead JC
3959 - 3964	Evaporation rates and vapor pressures of the even-nunibered C-8-C-18 monocarboxylic acids Cappa CD, Lovejoy ER, Ravishankara AR
3965 - 3975	Heterogeneous ice nucleation in aqueous solutions: the role of water activity Zobrist B, Marcolli C, Peter T, Koop T
3976 - 3984	Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers Dahlke EE, Olson RM, Leverentz HR, Truhlar DG
3985 - 3990	Regulating function of methyl group in strength of CH center dot center dot center dot O hydrogen bond: A high-level ab initio study Li QZ, An ML, Luan F, Li WZ, Gong BA, Cheng JB
3991 - 3995	Evolution of the bipolaronic structure in going from one- to two-dimensional pi model systems Ottonelli M, Musso G, Dellepiane G
3996 - 4003	Tubular aggregates of cyclic oligothiophenes. A theoretical study Flores P, Guadarrama P, Ramos E, Fomine S
4004 - 4010	Thermochemical and kinetic study of the carbocation ring contraction of cyclohexylium to methylcyclopentylium Mackie ID, Govindhakannan J, DiLabio GA
4011 - 4019	Multiconfigurational g tensor calculations as a probe for the covalency of the copper-ligand bonds in copper(II) complexes: [CuCl4](2-), [Cu(NH3)(4)](2+), and plastocyanin Vancoillie S, Pierloot K
4020 - 4028	Theoretical investigation of the magnetic interactions of Ni-9 complexes Shoji M, Kitagawa Y, Kawakami T, Yamanaka S, Okumura M, Yamaguchi K
4029 - 4035	Assignments of normally unoccupied orbitals to the temporary negative ion states of several lanthanide NMR shift reagents and comments on resonance involvement in electron circular dichroism Scheer AM, Gallup GA, Gay TJ
4036 - 4045	Structure-energy relationships in unsaturated esters of carboxylic acids. Thermochemical measurements and ab initio calculations Emel'yanenko VN, Toktonov AV, Kozlova SA, Verevkin SP, Andrushko V, Andrushko N, Borner A
4046 - 4053	An understanding of the electrophilic/nucleophilic behavior of electro-deficient 2,3-disubstituted 1,3-butadienes in polar Diels-Alder reactions. A density functional theory study Domingo LR, Chamorro E, Perez P
4054 - 4059	Theoretical study of the decomposition reactions in substituted nitrobenzenes Fayet G, Joubert L, Rotureau P, Adamo C
4060 - 4066	Evaluation of the enthalpy of formation, proton affinity, and gas-phase basicity of gamma-butyrolactone and 2-pyrrolidinone by isodesmic reactions Vessecchi R, Galembeck SE
4067 - 4073	[CpNi(diselenolene)] neutral radical complexes: Electron paramagnetic resonance and density functional theory investigations Grosshans P, Adkine P, Sidorenkova H, Nomura M, Fourmigue M, Geoffroy M
4074 - 4089	On the nonsingle-site character of bis(2-dimethylsilyl-indenyl)zirconium(IV) dichloride/MAO and bis(2-trimethylsilyl-indenyl)zirconium(IV) dichloride/MAO: Polymerization characteristics and mechanistic implications Moller AC, Blom R, Swang O, Hannisdal A, Rytter E, Stovneng JA, Piel T
4090 - 4094	First reported correlation between the calculated gas-phase proton macroaffinities of some metal complexes with their measured formation constants in solution: Zn(II) complexes of a series of tripodal aliphatic tetraamines Salehzadeh S, Bayat M, Ward MD
4095 - 4099	Prediction of vibrational frequencies of UO22+ at the CCSD(T) level Jackson VE, Craciun R, Dixon DA, Peterson KA, de Jong WA
4100 - 4105	Theoretical study on low-lying electronic states of NiH2 Zou WL, Boggs JE
4106 - 4113	Are there pi* shape resonances in electron scattering from phosphate groups? Burrow PD, Gallup GA, Modelli A
4114 - 4119	Origin of the X-Hal (Hal = Cl, Br) bond-length change in the halogen-bonded complexes Wang WZ, Hobza P
4120 - 4124	Complexes pairing hypohalous acids with nitrosyl hydride. Blue shift of a NH bond that is uninvolved in a H-bond Solimanneiad M, Scheiner S
4125 - 4140	Calculating geochemical reaction pathways - Exploration of the inner-sphere water exchange mechanism in Al(H2O)(6)(3+)(aq)+nH(2)O with ab initio calculations and molecular dynamics Evans RJ, Rustad JR, Casey WH
4141 - 4147	Quantum calculation of ro-vibrational states: Methodology and DOCl application results Zhang H, Hankel M, Smith SC, Nanbu S, Nakamura H
4148 - 4157	pi-electron partitions, signatures, and clar structures of selected benzenoid hydrocarbons Balaban AT, Pompe M, Randic M
4158 - 4164	Coupled-cluster study of isomers of H2SO2 Napolion B, Huang MJ, Watts JD