Journal of Chemical Physics

Journal of Chemical Physics, Vol.113, No.13 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (54 articles)

5115 - 5118	Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate Huarte-Larranaga F, Manthe U
5119 - 5122	Eley-Rideal reaction of O+ with oxidized Si(100) Quinteros CL, Tzvetkov T, Jacobs DC
5123 - 5125	Improved efficiency with variational Monte Carlo using two level sampling Dewing M
5126 - 5129	Dynamics of collapse of flexible polyampholytes Lee N, Thirumalai D
5130 - 5133	On the origin of planarity in Al-5(-) and Al-5 clusters: The importance of a four-center peripheral bond Geske GD, Boldyrev AI, Li X, Wang LS
5134 - 5137	Acetylenic C-H and methyl C-D bond fission in photodissociation of vibrationally excited propyne-d(3) Chen X, Ganot Y, Bar I, Rosenwaks S
5138 - 5140	The HCO2 potential energy surface: Stationary point energetics and the HOCO heat of formation Duncan TV, Miller CE
5141 - 5144	Evidence for orientational tunneling of CO intercalated in C-60: A nuclear magnetic resonance study Tomaselli M, Knecht DW, Holleman I, Meijer G, Meier BH
5145 - 5153	Accurately solving the electronic Schrodinger equation of atoms and molecules by extrapolating to the basis set limit. I. The helium dimer (He-2) Gdanitz RJ
5154 - 5161	CC2 excitation energy calculations on large molecules using the resolution of the identity approximation Hattig C, Weigend F
5162 - 5170	Structural decomposition of the chemical shielding tensor: Contributions to the asymmetry, anisotropy, and orientation Herzfeld J, Olbris DJ, Furman E, Benderskiy V
5171 - 5178	The quantum vibrational dynamics of Cl-(H2O)(n) clusters Schenter GK, Garrett BC, Voth GA
5179 - 5184	Direct calculation of the one-electron density matrix for closed-shell systems Matsuoka O, Matsufuji T, Sano T
5185 - 5192	Kohn-Sham calculations using hybrid exchange-correlation functionals with asymptotically corrected potentials Allen MJ, Tozer DJ
5193 - 5202	Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters Benoit DM, Clary DC
5203 - 5213	Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates Luis JM, Duran M, Champagne B, Kirtman B
5214 - 5227	Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions Webb SP, Hammes-Schiffer S
5228 - 5234	Large amplitude vibrations in the X(2)A(1) state of C2B Leonard C, Chambaud G, Rosmus P, Carter S, Handy NC, Wyss M, Maier JP
5235 - 5244	Evidence for L-1(a) fluorescence from jet-cooled 3-methylindole-polar solvent complexes Short KW, Callis PR
5245 - 5252	Electronic excitation and ionization spectra of cyclopentadiene: Revisit by the symmetry-adapted cluster-configuration interaction method Wan J, Ehara M, Hada M, Nakatsuji H
5253 - 5258	Theoretical characterization of the structures and properties of phenol-(H2O)(2) complexes Fang WH, Liu RZ
5259 - 5272	Comparative ab initio study of the structures, energetics and spectra of X-center dot(H2O)(n=1-4) [X=F, Cl, Br, I] clusters Kim J, Lee HM, Suh SB, Majumdar D, Kim KS
5273 - 5277	Vibrational spectra and electron detachment energy of the anionic water hexamer Suh SB, Lee HM, Kim J, Lee JY, Kim KS
5278 - 5286	Rotational spectroscopy of H3P center dot center dot center dot BrCl and the systematics of intermolecular electron transfer in the series B center dot center dot center dot BrCl, where B=CO, HCN, H2O, C2H2, C2H4, H2S, NH3, and PH3 Legon AC, Thumwood JMA, Waclawik ER
5287 - 5301	Multiple dynamical pathways in the O(D-1)+CH4 reaction: A comprehensive crossed beam study Lin JJ, Shu J, Lee YT, Yang X
5302 - 5310	Reaction dynamics of Mg(4 S-1(0), 3 D-1(2)) with H-2: Harpoon-type mechanism for highly excited states Liu DK, Lin KC, Chen JJ
5311 - 5320	Structures of the linear silicon carbides SiC4 and SiC6: Isotopic substitution and Ab Initio theory Gordon VD, Nathan ES, Apponi AJ, McCarthy MC, Thaddeus P, Botschwina P
5321 - 5330	Structure and vibrational spectra of H+(H2O)(8): Is the excess proton in a symmetrical hydrogen bond? Ciobanu CV, Ojamae L, Shavitt I, Singer SJ
5331 - 5338	The 193 nm photodissociation of CH2 = CClF Lee YR, Wang LD, Lee YT, Lin SM
5339 - 5353	The dynamics of the O(D-1) plus HD reaction: A quasiclassical trajectory multisurface study Aoiz FJ, Banares L, Brouard M, Castillo JF, Herrero VJ
5354 - 5360	Ab initio study of OH addition reaction to isoprene Lei WF, Derecskei-Kovacs A, Zhang RY
5361 - 5371	Photodissociation spectroscopy of Ag-4(+)(N-2)(m), m=0-4 Schooss D, Gilb S, Kaller J, Kappes MM, Furche F, Kohn A, May K, Ahlrichs R
5372 - 5383	Double-resonance spectroscopy of the high Rydberg states of HCO. V. Rovibronic interactions and l-uncoupling in the (010) manifold Zuckerman EJ, Mayer EE, Foltynowicz RJ, Robinson JD, Jen SH, Konopka MC, Sanford T, Hedderich HG, Chen IC, Grant ER
5384 - 5400	A nine-dimensional high order perturbative study of the vibration of silane and its isotopomers Wang XG, Sibert EL
5401 - 5406	Computer simulation of acetonitrile and methanol with ab initio-based pair potentials Hloucha M, Sum AK, Sandler SI
5407 - 5412	The metastable phase diagram of the Blume-Emery-Griffiths model in addition to the equilibrium phase diagram Keskin M, Ekiz C
5413 - 5424	Modeling the free energy surfaces of electron transfer in condensed phases Matyushov DV, Voth GA
5425 - 5431	Structure of liquid GeSe: A first principle study van Roon FHM, Massobrio C, de Wolff E, de Leeuw SW
5432 - 5438	Surface enhanced sum frequency generation of carbon monoxide adsorbed on platinum nanoparticle arrays Baldelli S, Eppler AS, Anderson E, Shen YR, Somorjai GA
5439 - 5447	Effect of the chromophore donor group and ferrocene doping on the dynamic range, gain, and phase shift in photorefractive polymers Hendrickx E, Van Steenwinckel D, Persoons A, Samyn C, Beljonne D, Bredas JL
5448 - 5456	Relaxation and electron transfer dynamics in bare and DTDCI sensitized MoS2 nanoclusters Chikan V, Waterland MR, Huang JM, Kelley DF
5457 - 5465	Structure sensitivity in the CO oxidation on rhodium: Effect of adsorbate coverages on oxidation kinetics on Rh(100) and Rh(111) Hopstaken MJP, Niemantsverdriet JW
5466 - 5476	Electronic structure and magnetic coupling in sodium electro sodalite: All-electron density functional calculations Windiks R, Sauer J
5477 - 5484	Friction dynamics for curved solid surfaces with long-range elasticity Persson BNJ
5485 - 5492	Equation of state for star polymers in good solvents Patrickios CS, Lue L
5493 - 5501	Depletion and bridging forces in polymer systems: Monte Carlo simulations at constant chemical potential Broukhno A, Jonsson B, Akesson T, Vorontsov-Velyaminov PN
5502 - 5510	Diffusion of small probe molecule in oligomers Park HS, Chang TH, Lee SH
5511 - 5524	Generating folded protein structures with a lattice chain growth algorithm Gan HH, Tropsha A, Schlick T
5525 - 5530	Self-consistent field theory of twist grain boundaries in block copolymers Duque D, Schick M
5531 - 5538	Dynamic mechanical response of polymer networks Edwards SF, Takano H, Terentjev EM
5539 - 5544	Equilibrium behavior of asymmetric ABA triblock copolymer melts Matsen MW
5545 - 5558	Excluded volume effects on the structure of a linear polymer under shear flow Pierleoni C, Ryckaert JP
5559 - 5568	Thermodynamics of anisotropic surfactant micelles. I. The influence of curvature free energy on the micellar size and shape Bergstrom M
5569 - 5579	Thermodynamics of anisotropic surfactant micelles. II. A molecular interpretation of the micellar curvature free energy Bergstrom M