Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.104, No.26 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (30 articles)

6103 - 6107	Photon-controlled phase partitioning of spiropyrans Garcia AA, Cherian S, Park J, Gust D, Jahnke F, Rosario R
6108 - 6110	Spin contamination in Hartree-Fock and density functional theory wavefunctions in modeling of adsorption on graphite Montoya A, Truong TN, Sarofim AF
6111 - 6116	MC-QCISD: Multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations Fast PL, Truhlar DG
6117 - 6128	Ab initio calculation of nonbonded interactions: Are we there yet? Rappe AK, Bernstein ER
6129 - 6149	Dynamical chirality and the quantum dynamics of bending vibrations of the CH chromophore in methane isotopomers Marquardt R, Quack M, Thanopulos I
6150 - 6151	J-coherence and Keilson-Storer models: Applicatioras to the femtosecond dynamics of orientational relaxation Gelin MF
6152 - 6157	Evaluation of ionic mobilities by coupling the scattering on atoms and on electron density Shvartsburg AA, Liu B, Siu KWM, Ho KM
6158 - 6164	Hopping and annihilation of (MLCT)-M-3 in the crystalline solid of [Ru(bpy)(3)]X-2 (X = Cl-, ClO4- and PF6-) Ikeda N, Yoshimura A, Tsushima M, Ohno T
6165 - 6170	Theory of fluorescence correlation spectroscopy on single molecules Edman L
6171 - 6188	Substituted 1,5-diphenyl-3-benzothiazol-2-yl-Delta(2)-pyrazolines: Synthesis, X-ray structure, photophysics, and cation complexation properties Rurack K, Bricks JL, Schulz B, Maus M, Reck G, Resch-Genger U
6189 - 6196	Conformational stability of (+)-epichlorohydrin Wang P, Polavarapu PL
6197 - 6211	Spectroscopy of neurotransmitters and their clusters: Phenethylamine and amphetamine solvation by nonpolar, polar, and hydrogen-bonding solvents Yao J, Im HS, Foltin M, Bernstein ER
6212 - 6217	Reaction rate constant determination of association reactions using theoretical calculations: A case study of the HO2+NO2 reaction Aloisio S, Francisco JS
6218 - 6226	Photochemical kinetics of vibrationally excited ozone produced in the 248 nm photolysis of O-2/O-3 mixtures Green JG, Shi J, Barker JR
6227 - 6232	The molecular structures and energetics of Cl2CO, ClCO, Br2CO, and BrCO Dixon DA, Peterson KA, Francisco JS
6233 - 6240	The n-butonium cation (n-C4H11+): The potential energy surface of protonated n-butane Esteves PM, Alberto GGP, Ramirez-Solis A, Mota CJA
6241 - 6246	MRCI calculation, scaling of the external correlation, and modeling of potential energy curves for HCl and OCl Pena-Gallego A, Abreu PE, Varandas AJC
6247 - 6252	Theoretical study of the thermal decomposition of N,N'-diacyl-N,N'-dialkoxyhydrazines: A comparison of HF, MP2, and DFT Thomson LM, Hall MB
6253 - 6258	The controversial ground state of tetramethyleneethane. An ab initio CI study Rodriguez E, Reguero M, Caballol R
6259 - 6270	Theoretical studies of the properties and solution chemistry of AnO(2)(2+) and AnO(2)(+) aquo complexes for An = U, Np, and Pu Hay PJ, Martin RL, Schreckenbach G
6271 - 6276	Density functional theory study of ultrashort and overlong CC single bonds and the lowest nonbonding C center dot center dot center dot C distance Galasso V, Carmichael I
6277 - 6286	Ab initio study on the mechanism of tropospheric reactions of the nitrate radical with alkenes: Propene Perez-Casany MP, Nebot-Gil I, Sanchez-Marin J
6287 - 6294	Theoretical study of the molecular and electronic structures of neutral silver bromide clusters (AgBr)(n), n=1-9 Zhang HG, Schelly ZA, Marynick DS
6295 - 6300	Magnetic coupling constants and spin density maps for heterobinuclear complexes GdCu(OTf)(3)(bdmap)(2)(H2O)center dot THF, [Gd(C4H7ON)(4)(H2O)(3)][Fe(CN)(6)]center dot 2H(2)O, and [Gd(C4H7ON)(4)(H2O)(3)][Cr(CN)(6)]center dot 2H(2)O: A density functional study Yan F, Chen ZD
6301 - 6307	Microscopic models for ultrafast photoinduced solvent to dye electron transfer in DMA/oxazine solution Scherer POJ
6308 - 6313	A remarkable alteration in the bonding pattern: An HF and DFT study of the interactions between the metal cations and the Hoogsteen hydrogen-bonded G-tetrad Gu JD, Leszczynski J
6314 - 6323	Ab initio molecular dynamics shows low-frequency mode manifolds mediate CO+CO+reversible arrow CO++CO electron exchange Skokov S, Wheeler RA
6324 - 6331	Rearrangement pathways of arylperoxy radicals. 2. Five-membered heterocycles Fadden MJ, Hadad CM
6332 - 6337	Theoretical studies of substituent and solvent effects on protonation equilibria of benzaldehydes Lee I, Kim CK, Lee IY, Kim CK
6338 - 6338	Theoretical study of tetramethyl- and tetra-tert-butyl-substituted cyclobutadiene and tetrahedrane (vol 104A, pg 1246, 2000) Balci M, McKee ML, Schleyer PV