Journal of Chemical Physics

Journal of Chemical Physics, Vol.119, No.13 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (66 articles)

6403 - 6406	Sampling the complex energy landscape of a simple beta-hairpin Wei GH, Derreumaux P, Mousseau N
6407 - 6410	Dissociative chemisorption of methane on Ni(100): Threshold energy from CH4(2 nu(3)) eigenstate-resolved sticking measurements Abbott HL, Bukoski A, Kavulak DF, Harrison I
6411 - 6414	Solvation in molecular ionic liquids Shim Y, Duan JS, Choi MY, Kim HJ
6415 - 6417	First compounds with argon-carbon and argon-silicon chemical bonds Cohen A, Lundell J, Gerber RB
6418 - 6422	Water-silica surface interactions: A combined quantum-classical molecular dynamic study of energetics and reaction pathways Du MH, Kolchin A, Cheng HP
6423 - 6432	Brownian dynamics simulations on a hypersphere in 4-space Nissfolk J, Ekholm T, Elvingson C
6433 - 6442	Reproducing kernel Hilbert space interpolation methods as a paradigm of high dimensional model representations: Application to multidimensional potential energy surface construction Ho TS, Rabitz H
6443 - 6447	Approximate one-matrix functionals for the electron-electron repulsion energy from geminal theories Cioslowski J, Pernal K, Buchowiecki M
6448 - 6456	Study of intramolecular electron transfer with a two-state model based on the orbital deletion procedure Mo Y, Wu W, Zhang QN
6457 - 6464	Properties of the exchange hole under an appropriate coordinate transformation Tao JM, Springborg M, Perdew JP
6465 - 6474	Estimating Bohm's quantum force using Bayesian statistics Maddox JB, Bittner ER
6475 - 6481	Density functional calculations, using Slater basis sets, with exact exchange Watson MA, Handy NC, Cohen AJ
6482 - 6488	Hydrodynamic analysis of dynamical tunneling Babyuk D, Wyatt RE, Frederick JH
6489 - 6499	Collective probabilities algorithm for surface hopping calculations Bastida A, Cruz C, Zuniga J, Requena A
6500 - 6511	Geminal wave functions with Jastrow correlation: A first application to atoms Casula M, Sorella S
6512 - 6523	van der Waals states in ozone and their influence on the threshold spectrum of O-3(X (1)A(1)). I. Bound states Grebenshchikov SY, Schinke R, Fleurat-Lessard P, Joyeux M
6524 - 6538	Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. (A)over-tilde state dissociation Zhang P, Irle S, Morokuma K, Tschumper GS
6539 - 6545	ZEKE photoelectron spectroscopy of the silver- and copper-ammonia complexes Miyawaki J, Sugawara K
6546 - 6553	Femtosecond photon echo measurements of electronic coherence relaxation between the X((1)Sigma(g+)) and B((3)Pi(0u+)) states of I-2 in the presence of He, Ar, N-2, O-2, C3H8 Comstock M, Lozovoy VV, Dantus M
6554 - 6559	Entrance channel localized states in ozone: Possible application to helium nanodroplet isolation spectroscopy Babikov D
6560 - 6570	Molecular properties of protonated homogeneous and mixed carbon oxide and carbon dioxide clusters Szymczak JJ, Roszak S, Gora RW, Leszczynski J
6571 - 6580	A theoretical study of vibrational mode coupling in H5O2+ Dai J, Bacic Z, Huang XC, Carter S, Bowman JM
6581 - 6587	Accurate prediction of excitation energies to high-lying Rydberg electronic states: Rydberg states of acetylene as a case study Zyubin AS, Mebel AM
6588 - 6596	Ab initio conical intersections for the Na+H-2 system: A four-state study Vibok A, Halasz GJ, Vertesi T, Suhai S, Baer M, Toennies JP
6597 - 6608	A spectroscopic and computer simulation study of butanol vapors Fanourgakis GS, Shi YJ, Consta S, Lipson RH
6609 - 6619	Eigenspectra calculations using Cartesian coordinates and a rotational symmetry adapted Lanczos method Montgomery J, Poirier B
6620 - 6628	Electron in one-dimensional symmetric and asymmetric double-well potentials under intense/superintense laser fields: A numerical study based on time-dependent Schrodinger equation Wadehra A, Vikas, Deb BM
6629 - 6634	Reducing the master equations for noisy chemical reactions Shibata T
6635 - 6646	Stochastic unraveling of Redfield master equations and its application to electron transfer problems Kondov I, Kleinekathofer U, Schreiber M
6647 - 6654	Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure Merkling PJ, Ayala R, Martinez JM, Pappalardo RR, Marcos ES
6655 - 6662	Hydrogen bond dynamics in liquid methanol Pagliai M, Cardini G, Righini R, Schettino V
6663 - 6670	A quantum solute-solvent interaction using spectral representation technique applied to the electronic structure theory in solution Yamazaki T, Sato H, Hirata F
6671 - 6679	On the structure of boron trifluoride in liquid and supercritical phase investigated with neutron diffraction McLain SE, Siewenie JE, Benmore CJ, Turner JFC
6680 - 6690	Unified theory of reversible target reactions Agmon N, Popov AV
6691 - 6697	Molecular simulation of the vapor-liquid coexistence of mercury Raabe G, Sadus RJ
6698 - 6708	Molecular dynamics studies of melting and liquid properties of ammonium dinitramide Velardez GF, Alavi S, Thompson DL
6709 - 6718	Multiphonon vibrational relaxation in liquids: An exploration of the idea and of the problems it causes for molecular dynamics algorithms Ma A, Stratt RM
6719 - 6728	Scanning tunneling microscopy and spectroscopy of gallium oxide deposition and oxidation on GaAs(001)-c(2x8)/(2x4) Hale MJ, Yi SI, Sexton JZ, Kummel AC, Passlack M
6729 - 6735	Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study Piccinin S, Selloni A, Scandolo S, Car R, Scoles G
6736 - 6743	Configuration selection in the simulations of the crystallization of short polyethylene chains in a free-standing thin film Xu GQ, Lin H, Mattice WL
6744 - 6749	Ab initio calculations of the adsorption and reaction of acetonitrile on Si(001) Cho JH, Kleinman L
6750 - 6752	Structures and aromaticities of carbon-rich semiconductor microclusters GelSimCn: An ab initio study Li SD, Yu HL, Wu HS, Jin ZH
6753 - 6767	The interactions of Na, NO, and H2O on the graphite(0001) surface Gleeson MA, Martensson K, Kasemo B, Chakarov DV, Reibke R, Hasselbrink E
6768 - 6775	Dynamics of the spontaneous formation of a planar phospholipid bilayer: A new approach by simultaneous electrical and optical measurements Fujiwara H, Fujihara M, Ishiwata T
6776 - 6783	Temperature independent physisorption kinetics and adsorbate layer compression for Ar adsorbed on Pt(111) Kimmel GA, Persson M, Dohnalek Z, Kay BD
6784 - 6788	Structural transformation of methane hydrate from cage clathrate to filled ice Ikeda T, Terakura K
6789 - 6801	Kinetics of diffraction gratings formation in a polymer matrix containing azobenzene chromophores: Experiments and Monte Carlo simulations Pawlik G, Mitus AC, Miniewicz A, Kajzar F
6802 - 6809	Stabilization of silver nanoparticles in nonanoic acid: A temperature activated conformation reaction observed with surface enhanced Raman spectroscopy Henneke DE, Malyavanatham G, Kovar D, O'Brien DT, Becker MF, Nichols WT, Keto JW
6810 - 6822	Nonequilibrium molecular dynamics simulations of transport and separation of supercritical fluid mixtures in nanoporous membranes. I. Results for a single carbon nanopore Firouzi M, Tsotsis TT, Sahimi M
6823 - 6831	Kinetic phase transitions in the reaction CO+O -> CO2 on Ir(111) surfaces Wehner S, Baumann F, Ruckdeschel M, Kuppers J
6832 - 6839	On the polarization of the green emission of polyfluorenes Yang XH, Neher D, Spitz C, Zojer E, Bredas JL, Guntner R, Scherf U
6840 - 6855	Thermal conductance through molecular wires Segal D, Nitzan A, Hanggi P
6856 - 6867	Heat capacities of quasi-two-dimensional hetero-spin honeycomb magnets {NBu4[(CuCrIII)-Cr-II(ox)(3)]}(n) and {PPh4[(MnCrIII)-Cr-II(ox)(3)]}(n) (Bu=n-butyl, Ph=phenyl, H(2)ox=oxalic acid): High-temperature series expansion analysis Hashiguchi T, Miyazaki Y, Asano K, Nakano M, Sorai M, Tamaki H, Matsumoto N, Okawa H
6868 - 6882	Isotropic-nematic phase behavior of length-polydisperse hard rods Wensink HH, Vroege GJ
6883 - 6894	Chain and local dynamics of polyisoprene as probed by experiments and computer simulations Doxastakis M, Theodorou DN, Fytas G, Kremer F, Faller R, Muller-Plathe F, Hadjichristidis N
6895 - 6903	A reversible fragment assembly method for de novo protein structure prediction Chikenji G, Fujitsuka Y, Takada S
6904 - 6910	Long lived photoexcitation dynamics in a dendronically substituted poly(fluorene) Pogantsch A, Wenzl FP, Scherf U, Grimsdale AC, Mullen K, List EJW
6911 - 6915	Under-wrapped soluble proteins as signals triggering membrane morphology Fernandez A, Scott LR
6916 - 6924	Monte Carlo simulations and integral equation theory for the structure of telechelic polymers Sung BJ, Yethiraj A
6925 - 6930	Entanglement molecular weight and frequency response of sliplink networks Masubuchi Y, Ianniruberto G, Greco F, Marrucci G
6931 - 6945	Transverse nuclear spin relaxation due to director fluctuations in liquid crystals. II. Second-order contributions of the fluctuating director Frezzato D, Moro GJ, Kothe G
6946 - 6958	Transverse nuclear spin relaxation due to director fluctuations in liquid crystals. III. A slow-motional theory for the angular dependence in pulsed experiments Frezzato D, Kothe G, Moro GJ
6959 - 6972	Solution properties of charged quasi-random copolymers: Integral equation theory Zherenkova LV, Khalatur PG, Khokhlov AR
6973 - 6978	Conductivity and microviscosity of electrolyte solutions containing polyethylene glycols Stojilkovic KS, Berezhkovskii AM, Zitserman VY, Bezrukov SM
6979 - 6980	Generalized Taylor-Aris dispersion analysis of spatially periodic lattice Monte Carlo models: Effect of discrete time Dorfman KD, Slater GW, Gauthier MG
6981 - 6982	A permeation theory for single-file ion channels: Concerted-association/dissociation Nelson PH