Journal of Chemical Physics

Journal of Chemical Physics, Vol.118, No.6 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (58 articles)

2451 - 2454	An advanced Monte Carlo method for the equilibration of model long-chain branched polymers with a well-defined molecular architecture: Detailed atomistic simulation of an H-shaped polyethylene melt Karayiannis NC, Giannousaki AE, Mavrantzas VG
2455 - 2458	Rovibrational state-selected study of H-2(+) (X,nu(+)=0-17, N+=1)+Ar using the pulsed field ionization-photoelectron-secondary ion coincidence scheme Qian XM, Zhang T, Chiu YH, Levandier DJ, Miller JS, Dressler RA, Ng CY
2459 - 2463	Polarization consistent basis sets. IV. The basis set convergence of equilibrium geometries, harmonic vibrational frequencies, and intensities Jensen F
2464 - 2469	A new correlation functional based on a transcorrelated Hamiltonian Imamura Y, Scuseria GE
2470 - 2481	An accurate determination of rovibrational spectra using the externally corrected coupled-cluster approaches: LiH ground state Li XZ, Paldus J
2482 - 2490	Semiclassical dynamics with quantum trajectories: Formulation and comparison with the semiclassical initial value representation propagator Garashchuk S, Rassolov VA
2491 - 2497	The electron cusp condition and the virial ratio as indicators of basis set quality Rosas-Garcia VM, Crawford TD
2498 - 2509	A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities Wu Q, Yang WT
2510 - 2526	Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics Minary P, Martyna GJ, Tuckerman ME
2527 - 2538	Algorithms and novel applications based on the isokinetic ensemble. II. Ab initio molecular dynamics Minary P, Martyna GJ, Tuckerman ME
2539 - 2549	Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations Pawlowski F, Halkier A, Jorgensen P, Bak KL, Helgaker T, Klopper W
2550 - 2561	Calculations of nuclear magnetic shielding in paramagnetic molecules Rinkevicius Z, Vaara J, Telyatnyk L, Vahtras O
2562 - 2574	Dissociative electron attachment near threshold, thermal attachment rates, and vertical attachment energies of chloroalkanes Gallup GA, Aflatooni K, Burrow PD
2575 - 2580	The Xe-129 nuclear shielding tensor surfaces for Xe interacting with rare gas atoms Jameson CJ, Sears DN, de Dios AC
2581 - 2589	The partitioning of energy amongst vibration, rotation, and translation during the dissociation of p-difluorobenzene-Ar neutral and cation complexes Bellm SM, Lawrance WD
2590 - 2598	Photodissociation dynamics of enolic-acetylacetone at 266, 248, and 193 nm: Mechanism and nascent state product distribution of OH Upadhyaya HP, Kumar A, Naik PD
2599 - 2605	Proton transfer in gas-phase ammonium dinitramide clusters Alavi S, Thompson DL
2606 - 2611	Dynamical ionization of the He-4 trimer: A time-dependent modeling of its fragmentation Satta M, Scifoni E, Gianturco FA
2612 - 2619	Structural and spectroscopic trends in the ground states of the monohalosilylenes: Emission spectroscopy of jet-cooled HSiI and DSiI Tackett BS, Clouthier DJ
2620 - 2625	Permanent electric dipole moments and hyperfine interaction in ruthenium monocarbide, RuC Steimle TC, Virgo WL, Brown JM
2626 - 2636	Entanglement-assisted coherent control in nonreactive diatom-diatom scattering Gong JB, Shapiro M, Brumer P
2637 - 2646	Accurate double many-body expansion potential energy surface for triplet H-3(+). I. The lowest adiabatic sheet (a(3)Sigma(+)(u)) Cernei M, Alijah A, Varandas AJC
2647 - 2656	An ab initio study of trans-1-chloro-2-fluoroethylene: Equilibrium structure and molecular properties Puzzarini C, Cazzoli G, Gambi A
2657 - 2672	Torsional selection rules, Raman tensors, and cross sections for degenerate modes of C2H6 Fernandez JM, Montero S
2673 - 2687	Accurate electric multipole moment, static polarizability and hyperpolarizability derivatives for N-2 Maroulis G
2688 - 2695	Trajectory studies of S(N)2 nucleophilic substitution. IX. Microscopic reaction pathways and kinetics for Cl-+CH3Br Wang YF, Hase WL, Wang HB
2696 - 2706	Hydride stretch infrared spectra in the excited electronic states of indole and its derivatives: Direct evidence for the (1)pi sigma(*) state Dian BC, Longarte A, Zwier TS
2707 - 2715	Verification of the vibrational exciton approach for CO2 and N2O nanoparticles Signorell R
2716 - 2722	Ab initio quantum dynamics study of rotationally inelastic scattering of glycine by hydrogen atom Zhang DW, Wang ML, Zhang JZH
2723 - 2730	Integral and differential cross section measurements at low collision energies for the N-2(+)+CH4/CD4 reactions Nicolas C, Torrents R, Gerlich D
2731 - 2747	Modeling of the three-body effects in the Ar2O- trimer from ab initio calculations Jakowski J, Chalasinski G, Cybulski SM, Szczesniak MM
2748 - 2759	Characterization of ArnO- clusters from ab initio and diffusion Monte Carlo calculations Jakowski J, Chalasinski G, Gallegos J, Severson MW, Szczesniak MM
2760 - 2766	Inhomogeneous gas model for electron mobility in high density neon gas Borghesani AF, O'Malley TF
2767 - 2774	An ab initio molecular dynamics study of the S(N)2 reaction F-+CH3Cl -> CH3F+Cl- Mugnai M, Cardini G, Schettino V
2775 - 2782	Numerical simulation of magnetic susceptibility effects in nuclear magnetic resonance spectroscopy Mayer C, Terheiden A
2783 - 2791	Shear viscosity of molten sodium chloride Delhommelle J, Petravic J
2792 - 2799	The favored cluster structures of model glass formers Doye JPK, Wales DJ, Zetterling FHM, Dzugutov M
2800 - 2807	Logarithmic decay of the orientational correlation function in supercooled liquids on the Ps to Ns time scale Cang H, Novikov VN, Fayer MD
2808 - 2814	Critical behavior of a ternary ionic system: A controversy Gutkowski KI, Bianchi HL, Japas ML
2815 - 2823	Understanding congruent melting in binary solids: Molecular models of benzene-hexafluorobenzene mixtures Schroer JW, Monson PA
2824 - 2836	The stability of planar Couette flow simulated by molecular dynamics McWhirter JL
2837 - 2844	Hydration free energy and potential of mean force for a model of the sodium chloride ion pair in supercritical water with ab initio solute-solvent interactions Liu WB, Wood RH, Doren DJ
2845 - 2852	Temperature dependence of droplet nucleation in a Yukawa fluid Li JS, Wilemski G
2853 - 2864	Energy transfer and device performance in phosphorescent dye doped polymer light emitting diodes Noh YY, Lee CL, Kim JJ, Yase K
2865 - 2872	Collective diffusion and self-diffusion coefficients comparison to separate interactions and micellar size effects on ionic micelle diffusivities: Cylindrical micelles of sodium taurodeoxycholate Galantini L, Pavel NV
2873 - 2878	Enhanced bulk oxygen outdiffusion from LiNbO3 induced by preferential sputtering of oxygen at elevated temperatures Lu M, Makarenko BN, Hu YZ, Rabalais JW
2879 - 2885	The adsorption of xenon on crystalline ice surfaces grown on Pt(111) studied with helium atom scattering Graham AP, Toennies JP
2886 - 2892	Angular distribution of H-2 molecules scattered from the Pd(111) surface Diaz C, Busnengo HF, Martin F, Salin A
2893 - 2902	Dynamics of Cr(CO)(6)(+) collisions with hydrogenated surfaces Song KY, Meroueh O, Hase WL
2903 - 2910	Volume transition of nematic gels in nematogenic solvents Urayama K, Okuno Y, Nakao T, Kohjiya S
2911 - 2918	A Monte Carlo study of effects of chain stiffness and chain ends on dilute solution behavior of polymers. I. Gyration-radius expansion factor Yamakawa H, Yoshizaki T
2919 - 2928	Deformation of semiflexible chains Winkler RG
2929 - 2940	Short chains at surfaces and interfaces: A quantitative comparison between density-functional theories and Monte Carlo simulations Muller M, MacDowell LG, Yethiraj A
2941 - 2951	A computational study of DNA separations in sparse disordered and periodic arrays of posts Patel PD, Shaqfeh ESG
2952 - 2963	Folding transition of model protein chains characterized by partition function zeros Wang J, Wang W
2964 - 2965	Comment on "On the interpretation of force-extension curves of single protein molecules" [J. Chem. Phys. 116, 7760 (2002)] Neumann RM
2966 - 2967	Response to "Comment on'On the interpretation of force-extension curves of single protein molecules' " [J. Chem. Phys. 118, 2964 (2003)] Makarov DE, Wang Z, Hansma HG
2968 - 2968	Vibrational interactions of acetonitrile: Doubly vibrationally resonant IR-IR-visible four-wave-mixing spectroscopy (vol 117, pg 5675, 2002) Kwak K, Cha SY, Cho MH, Wright JC