Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.112, No.38 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (35 articles)

8887 - 8887	Energetics and dynamics of molecules, solids and surfaces Taft CA
8888 - 8895	Influence of plasticizer type on the properties of polymer electrolytes based on chitosan Pawlicka A, Danczuk M, Wieczorek W, Zygadlo-Monikowska E
8896 - 8901	Adiabatic corrections to density functional theory energies and wave functions Mohallem JR, Coura TD, Diniz LG, de Castro G, Assafrao D, Heine T
8902 - 8910	Molecular dynamics, density functional, ADMET predictions, virtual screening, and molecular interaction field studies for identification and evaluation of novel potential CDK2 inhibitors in cancer therapy da Silva VB, Kawano DF, Gomes AD, Carvalho I, Taft CA, da Silva CHTD
8911 - 8915	Density functional calculations of Pd nanoparticles using a plane-wave method Vines F, Illas F, Neyman KM
8916 - 8919	Theoretical study on the nitration of methane by acyl nitrate catalyzed by H-ZSM5 zeolite Silva AM, Nascimento MAC
8920 - 8928	Different origins of green-light photoluminescence emission in structurally ordered and disordered powders of calcium molybdate Longo VM, de Figueiredo AT, Campos AB, Espinosa JWM, Hernandes AC, Taft CA, Sambrano JR, Varela JA, Longo E
8929 - 8937	Density functional theory study of the adsorption of formaldehyde on Pd-4 and on Pd-4/gamma-Al2O3 clusters Carneiro JWDM, Cruz MTDM
8938 - 8942	Photoluminescence of barium titanate and barium zirconate in multilayer disordered thin films at room temperature Moreira ML, Gurgel MFC, Mambrini GP, Leite ER, Pizani PS, Varela JA, Longo E
8943 - 8952	Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems Beltran A, Andres J, Sambrano JR, Longo E
8953 - 8957	Influence of structural disorder on the photoluminescence emission of PZT powders Longo E, de Figueiredo AT, Silva MS, Longo VM, Mastelaro VR, Vieira ND, Cilense M, Franco RWA, Varela JA
8958 - 8963	Electronic and structural properties of the (10(1)over-bar0) and (11(2)over-bar0) ZnO surfaces Marana NL, Longo VM, Longo E, Martins JBL, Sambrano JR
8964 - 8969	Breathing orbital valence bond method in diffusion Monte Carlo: C-H bond dissociation of acetylene Domin D, Braida B, Lester WA
8970 - 8978	Toward an understanding of intermediate- and short-range defects in ZnO single crystals. A combined experimental and theoretical study Lima RC, Macario LR, Espinosa JWM, Longo VM, Erlo R, Marana NL, Sambrano JR, dos Santos ML, Moura AP, Pizani PS, Andres J, Longo E, Varela JA
8979 - 8985	A CASSCF and CASPT2 study on the excited states of s-trans-formaldazine Luo C, Duan XM, Liu JY, Li ZS
8986 - 8998	Photophysics of soret-excited tetrapyrroles in solution. II. Effects of perdeuteration, substituent nature and position, and macrocycle structure and conformation in zinc(II) porphyrins Liu X, Tripathy U, Bhosale SV, Langford SJ, Steer RP
8999 - 9004	Reaction of iminopropadienones with amines: Mechanistic explanations of zwitterionic intermediate, ketene and ketenimine formation Koch R, Finnerty JJ, Bruhn T, Borget F, Wentrup C
9005 - 9011	An LX-10 kinetic model calibrated using simulations of multiple small-scale thermal safety tests Wemhoff AP, Howard WM, Burnham AK, Nichols AL
9012 - 9022	Selected ion flow tube study of the ion-molecule reactions of monochloroethene, trichloroethene, and tetrachloroethene Mikhailov VA, Parkes MA, Simpson MJ, Tuckett RP, Mayhew CA
9023 - 9030	Density functional study of intradimer proton transfers in hydrated adenine dimer ions, A(2)(+)(H2O)(n) (n=0-2) Park HS, Nam SH, Song JK, Park SM, Ryu S
9031 - 9036	A density functional theory study of the benzene-water complex Li S, Cooper VR, Thonhauser T, Puzder A, Langreth DC
9037 - 9042	Donator acceptor map for carotenoids, melatonin and vitamins Martinez A, Rodriguez-Girones MA, Barbosa A, Costas M
9043 - 9049	Parameters for excess electron transfer in DNA. Estimation using unoccupied Kohn-Sham orbitals and TD DFT Felix M, Voityuk AA
9050 - 9067	A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions Farrugia LJ, Middlemiss DS, Sillanpaa R, Seppala P
9068 - 9074	Density functional theory study of rhodium-catalyzed hetero-[5+2]-cycloaddition of cyclopropyl imine derivatives and alkynes Montero-Campillo MM, Cabaleiro-Lago EM, Rodriguez-Otero J
9075 - 9082	Molecular structures of chloro(phthalocyaninato)-aluminum(III) and -gallium(III) as determined by gas electron diffraction and quantum chemical calculations: Quantum chemical calculations on fluoro(phthalocyaninato)-aluminum(III) and -gallium(III), chloro(tetrakis(1,2,5-thiadiazole)porphyrazinato)-aluminum(III) and -gallium(III) and comparison with their X-ray structures Strenalyuk T, Samdal S, Volden HV
9083 - 9096	Benchmark Dyson orbital study of the ionization spectrum and electron momentum distributions of ethanol in conformational equilibrium Morini F, Hajgato B, Deleuze MS, Ning CG, Deng JK
9097 - 9103	Theoretical characterization of a typical hole/exciton-blocking material bathocuproine and its analogues Gao HZ, Qin CS, Zhang HY, Wu SX, Su ZM, Wang Y
9104 - 9112	Hydration of copper(II): New insights from density functional theory and the COSMO solvation model Bryantsev VS, Diallo MS, van Duin ACT, Goddard WA
9113 - 9117	Zero-point fluctuations in naphthalene and their effect on charge transport parameters Kwiatkowski JJ, Frost JM, Kirkpatrick J, Nelson J
9118 - 9127	Changes in the isotropic shielding of the O-17 nucleus upon torsion in terminal oxygen systems: A computational study on their origin Muchall HM
9128 - 9133	Favoring heterotrimeric boroxine formation using an internal Lewis base: A computational study Kua J, Gyselbrecht CR
9134 - 9143	Accurate determination of the structure of cyclooctatetraene by femtosecond rotational coherence spectroscopy and ab initio calculations Kummli DS, Lobsiger S, Frey HM, Leutwyler S, Stanton JF
9144 - 9152	Thermochemical properties and group values for nitrogen-containing molecules Ashcraft RW, Green WH
9153 - 9165	Quantitative scale for the extent of conjugation of carbonyl groups: "Carbonylicity" percentage as a chemical driving force Mucsi Z, Chass GA, Viskolcz B, Csizmadia IG