Journal of Chemical Physics

Journal of Chemical Physics, Vol.118, No.14 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (66 articles)

6129 - 6132	Intracrystalline monitoring of molecular uptake into the one-dimensional channels of the AFI-type crystals using interference microscopy Lehmann E, Vasenkov S, Karger J, Zadrozna G, Kornatowski J
6133 - 6136	Connecting statistical and optimized potentials in protein folding via a generalized foldability criterion Saven JG
6137 - 6143	Extension of complete basis set model chemistries to molecules containing third row atoms Ga-Kr Ramakrishna V, Duke BJ
6144 - 6151	Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations Shao Y, Saravanan C, Head-Gordon M, White CA
6152 - 6156	Performance of Ornstein-Uhlenbeck diffusion quantum Monte Carlo for first-row diatomic dissociation energies and dipole moments Lu SI
6157 - 6166	Comparison of two ways to decompose intermolecular interactions for hydrogen-bonded dimer systems Langlet J, Caillet J, Berges J, Reinhardt P
6167 - 6178	Aging continuous time random walks Barkai E, Cheng YC
6179 - 6187	Accelerating molecular dynamics simulations by linear prediction of time series Brutovsky B, Mulders T, Kneller GR
6188 - 6199	Complex absorbing potentials in the framework of electron propagator theory. II. Application to temporary anions Feuerbacher S, Sommerfeld T, Santra R, Cederbaum LS
6200 - 6204	Conformational stability of allylbenzene: A combined study by dispersed fluorescence spectroscopy and quantum chemistry calculation Panja SS, Chakraborty T
6205 - 6210	Nondissociative low energy electron attachment to C2Cl4 : C2Cl4- ion lifetime Suess L, Parthasarathy R, Dunning FB
6211 - 6221	Alignment of CS2 in intense nanosecond laser fields probed by pulsed gas electron diffraction Hoshina K, Yamanouchi K, Ohshima T, Ose Y, Todokoro H
6222 - 6229	Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions Collins MA, Radom L
6230 - 6233	Electric dipole polarizabilities of Nb2-27 Knickelbein MB
6234 - 6243	Photofragment angular momentum polarization from dissociation of hydrogen peroxide near 355 nm Alexander AJ
6244 - 6249	Photodissociation of nitrobenzene at 266 nm: Experimental and theoretical approach Li YM, Sun JL, Yin HM, Han KL, He GZ
6250 - 6259	Dissociative recombination of NO+: Dynamics of the X-1 Sigma(+) and a(3)Sigma(+) electronic states Hellberg F, Rosen S, Thomas R, Neau A, Larsson M, Petrignani A, van der Zande WJ
6260 - 6263	Deficiencies of the bend symmetry coordinates used for methane Wang XG, Carrington T
6264 - 6269	The hyper-Rayleigh light scattering spectrum of gaseous Ne-Ar mixture Glaz W, Bancewicz T
6270 - 6279	Electronic and vibrational population transfer in diatomic molecules as a function of chirp for different pulse bandwidths Chang BY, Kim B, Sola IR
6280 - 6288	Dynamics calculations for the Cl+C2H6 abstraction reaction: Thermal rate constants and kinetic isotope effects Fernandez-Ramos A, Martinez-Nunez E, Marques JMC, Vazquez SA
6289 - 6297	An extension of transition-state theory for shock-induced chemical kinetics Valone SM
6298 - 6308	Metastable states of ozone calculated on an accurate potential energy surface Babikov D, Kendrick BK, Walker RB, Pack RT, Fleurat-Lesard P, Schinke R
6309 - 6317	The rotational spectrum of iodine dioxide, OIO Miller CE, Cohen EA
6318 - 6326	Ion-imaging of the photodissociation of CF3I+ Aguirre F, Pratt ST
6327 - 6335	Vacuum ultraviolet mass-analyzed threshold ionization spectroscopy of p-, m-, and o-difluorobenzenes. Ionization energies and vibrational frequencies and structures of the cations Kwon CH, Kim HL, Kim MS
6336 - 6347	Structures, energetics, and spectra of Br-(H2O)(n) clusters, n=1-6: Ab initio study Masamura M
6348 - 6357	Dissociative excitation of acetyl cyanide by ultraviolet multiphoton absorption Aoyama J, Sugihara T, Tabayashi K, Saito K
6358 - 6369	Vibrational energy levels for symmetric and asymmetric isotopomers of ammonia with an exact kinetic energy operator and new potential energy surfaces Rajamaki T, Miani A, Halonen L
6370 - 6379	Further studies of 3d transition metal cyanides: The pure rotational spectrum of NiCN (X-2 Delta(i)) Sheridan PM, Ziurys LM
6380 - 6386	The effect of ions on solid-liquid phase transition in small water clusters. A molecular dynamics simulation study Egorov AV, Brodskaya EN, Laaksonen A
6387 - 6393	Low-frequency Raman scattering study of tert-butyl alcohol-water and tetrahydrofuran-water binary mixtures Fukasawa T, Amo Y, Tominaga Y
6394 - 6402	Lattice models of ionic systems with charge asymmetry Artyomov MN, Kobelev V, Kolomeisky AB
6403 - 6410	H/D isotope effects on formation and photodissociation of HKrCl in solid Kr Khriachtchev L, Saarelainen M, Pettersson M, Rasanen M
6411 - 6416	Formation of droplets on active centers in supersaturated vapors Kozisek Z, Demo P
6417 - 6426	The conformational distribution in diphenylmethane determined by nuclear magnetic resonance spectroscopy of a sample dissolved in a nematic liquid crystalline solvent Celebre G, De Luca G, Emsley JW, Foord EK, Longeri M, Lucchesini F, Pileio G
6427 - 6436	Perturbed hard fluid theoretical analysis of the effects of solvation on the thermodynamics of a hemiketal formation reaction Gift AD, Ben-Amotz D
6437 - 6445	Yukawa sticky m-point model of associating fluid Kalyuzhnyi YV, Cummings PT
6446 - 6454	On independence of the solvation of interaction sites of a water molecule Predota M, Ben-Naim A, Nezbeda I
6455 - 6466	An ab initio model of electron transport in hematite (alpha-Fe2O3) basal planes Rosso KM, Smith DMA, Dupuis M
6467 - 6472	The effect of common gases on nucleation of metal islands: The role of oxygen in Ag(100) homoepitaxy Layson AR, Evans JW, Fournee V, Thiel PA
6473 - 6480	Nanoadhesion of elastic bodies: Roughness and temperature effects Zilberman S, Persson BNJ
6481 - 6494	Lifetimes of electronic excited states of a molecule close to a metal surface Corni S, Tomasi J
6495 - 6502	The electronic structure of n- and p-doped phenyl-capped 3,4-ethylenedioxythiophene trimer de Jong MP, van der Gon AWD, Crispin X, Osikowicz W, Salaneck WR, Groenendaal L
6503 - 6511	Silicon epitaxial growth on the Si(001)2x1 surface from silane using dynamic Monte Carlo simulations Satake K, Graves DB
6512 - 6517	Calculating free energies for diffusion in tight-fitting zeolite-guest systems: Local normal-mode Monte Carlo Turaga SC, Auerbach SM
6518 - 6528	Stability of particles adsorbed at liquid/fluid interfaces: Shape effects induced by line tension Faraudo J, Bresme F
6529 - 6535	Transport in molecular wire with long-range Coulomb interactions: A mean-field approach Pati SK
6536 - 6551	Adsorption of gold on stoichiometric and reduced rutile TiO2 (110) surfaces Vijay A, Mills G, Metiu H
6552 - 6561	Averaged kinetic temperature controlling algorithm: Application to spontaneous alloying in microclusters Kobayashi TR, Ikeda KS, Shimizu Y, Sawada S
6562 - 6571	Electronic and chemical properties of mixed-metal oxides: Adsorption and reaction of NO on SrTiO3(100) Rodriguez JA, Azad S, Wang LQ, Garcia J, Etxeberria A, Gonzalez L
6572 - 6581	Thermodynamics of crystal nucleation in multicomponent droplets: Adsorption, dissociation, and surface-stimulated nucleation Djikaev YS, Tabazadeh A, Reiss H
6582 - 6593	An ab initio study of self-trapped excitons in alpha-quartz Van Ginhoven RM, Jonsson H, Peterson KA, Dupuis M, Corrales LR
6594 - 6604	Density functional theory for the elastic moduli of a model polymeric solid Sushko N, van der Schoot P, Michels MAJ
6605 - 6614	X-ray scattering patterns of model liquid crystals from computer simulation: Calculation and analysis Bates MA, Luckhurst GR
6615 - 6623	Electronic and optical properties of polyfluorene and fluorene-based copolymers: A quantum-chemical characterization Cornil J, Gueli I, Dkhissi A, Sancho-Garcia JC, Hennebicq E, Calbert JP, Lemaur V, Beljonne D, Bredas JL
6624 - 6633	Self-consistent integral equation theory for solutions of finite extensible semiflexible polyelectrolyte chains Hofmann T, Winkler RG, Reineker P
6634 - 6647	Strongly charged flexible polyelectrolytes in poor solvents: Molecular dynamics simulations with explicit solvent Chang RW, Yethiraj A
6648 - 6655	Langevin dynamics simulations of early stage shish-kebab crystallization of polymers in extensional flow Dukovski I, Muthukumar M
6656 - 6663	The role of local conformations in the stretching of a poly(ethylene oxide) chain in solution Bedrov D, Smith GD
6664 - 6675	Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. I. Formulation and benchmark test Mitsutake A, Sugita Y, Okamoto Y
6676 - 6688	Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. II. Application to a more complex system Mitsutake A, Sugita Y, Okamoto Y
6689 - 6696	Dipole moment of a microdroplet containing a macroion Tsao HK, Ho CH, Tseng CY, Sheng YJ
6697 - 6699	A note on orthogonal discrete Bessel representations Lemoine D
6700 - 6701	Escape and reentry of a Brownian particle through a hole in a cavity Berezhkovskii AM, Barzykin AV
6702 - 6703	Site-averaging in the integral equation theory of interaction site models of macromolecular fluids: An exact approach Krakoviack V