Journal of Chemical Physics

Journal of Chemical Physics, Vol.116, No.17 Entire volume, number list
ISSN: 0021-9606 (Print) 

In this Issue (48 articles)

7335 - 7349 Combining semiclassical time evolution and quantum Boltzmann operator to evaluate reactive flux correlation function for thermal rate constants of complex systems
Yamamoto T, Wang HB, Miller WH
7350 - 7361 Multidimensional discrete variable representation bases: Sinc functions and group theory
Littlejohn RG, Cargo M
7362 - 7371 Application of the intermediate Hamiltonian valence-universal coupled-cluster method to the magnesium atom
Malinowski P, Meissner L, Nowaczyk A
7372 - 7379 Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit
Jensen F
7380 - 7388 Charge transfer in small hydrogen bonded clusters
van der Vaart A, Merz KM
7389 - 7399 Selective correlation scheme within diffusion quantum Monte Carlo
Schautz F, Flad HJ
7400 - 7410 New formula for the bulk viscosity constructed from the interatomic potential and the pair distribution function
Okumura H, Yonezawa F
7411 - 7423 Extension of the method of moments of coupled-cluster equations to excited states: The triples and quadruples corrections to the equation-of-motion coupled-cluster singles and doubles energies
Kowalski K, Piecuch P
7424 - 7433 Nonlinear relaxation of polarization and optical susceptibility of dielectric particles under sudden change of external field direction
Jones RB
7434 - 7451 Solving the Poisson equation for solute-solvent systems using fast Fourier transforms
Peter C, van Gunsteren WF, Hunenberger PH
7452 - 7460 Ab initio studies of ClOx reactions. I. Kinetics and mechanism for the OH plus ClO reaction
Zhu RS, Xu ZF, Lin MC
7461 - 7467 Resonances in the O(P-3) plus HCl reaction due to van der Waals minima
Xie T, Wang DY, Bowman JM, Manolopoulos DE
7468 - 7472 Vibrationally resolved threshold photoelectron-photoion coincidence spectra of ArXe
Yoshii H, Hayaishi T, Onuma T, Aoto T, Morioka Y, Ito K
7473 - 7485 Infrared-microwave double resonance spectroscopy of OCS in pure He-4 and mixed He-4/He-3 clusters
Kunze M, Markwick PRL, Portner N, Reuss J, Havenith M
7486 - 7494 Theoretical study of excited state proton transfer in 3,6-bis(benzoxazolyl)pyrocatechol (BBPC)
Zgierski MZ, Fernandez-Ramos A, Grabowska A
7495 - 7508 A theoretical study of the vibrational spectrum of the CS2 molecule
Zuniga J, Bastida A, Requena A, Sibert EL
7509 - 7517 Theory of stimulated Raman adiabatic passage in a degenerated reaction system: Application to control of molecular handedness
Ohta Y, Hoki K, Fujimura Y
7518 - 7525 Ab initio calculations of low-lying electronic states of vinyl chloride
Chang JL, Chen YT
7526 - 7536 Theoretical characterization of the lowest-energy absorption band of pyrrole
Roos BO, Malmqvist PA, Molina V, Serrano-Andres L, Merchan M
7537 - 7543 Ab initio line shape cross sections: On the need of off-the-energy shell calculation
Boissoles J, Boulet C, Bruet X
7544 - 7557 Experimental and theoretical study of line mixing in NH3 spectra. I. Scaling analysis of parallel bands perturbed by He
Hadded S, Thibault F, Flaud PM, Aroui H, Hartmann JM
7558 - 7563 Evolution of the charge localization process in xenon cluster ions: From tetramer to dimer cores as a function of cluster size
Laarmann T, Kanaev A, von Haeften K, Wabnitz H, von Pietrowski R, Moller T
7564 - 7573 Calculations of rotation-vibration states with the z axis perpendicular to the plane: High accuracy results for H-3(+)
Kostin MA, Polyansky OL, Tennyson J
7574 - 7582 Gas-phase ion/molecule reactions in octafluorocyclobutane
Hiraoka K, Mizuno T, Eguchi D, Takao K, Iino T, Yamabe S
7583 - 7588 Quantitative investigation of the kinetic energy release in metastable decay reactions of (O-2)(n=2-10)(+) ions: Evidence for a change in the metastable decay mechanism as a function of cluster size
Matt S, Parajuli R, Stamatovic A, Scheier P, Mark TD
7589 - 7598 Lattice models of ionic systems
Kobelev V, Kolomeisky AB, Fisher ME
7599 - 7606 Design of strongly modulating pulses to implement precise effective Hamiltonians for quantum information processing
Fortunato EM, Pravia MA, Boulant N, Teklemariam G, Havel TF, Cory DG
7607 - 7616 Probing molecular geometry of solids by nuclear magnetic resonance spin exchange at the n=0 rotational-resonance condition
Tekely P, Gardiennet C, Potrzebowski MJ, Sebald A, Reichert D, Luz Z
7617 - 7620 Homogeneous nucleation rates of n-propanol in nitrogen measured in a piston-expansion tube
Grassmann A, Peters F
7621 - 7626 C70Ph8 and C70Ph10: A computational and solid solution spectroscopic study
Fanti M, Zerbetto F, Galaup JP, Rice JH, Birkett PR, Wachter N, Taylor R
7627 - 7636 Prediction of the phase behavior of acetonitrile and methanol with ab initio pair potentials. I. Pure components
Sum AK, Sandler SI, Bukowski R, Szalewicz K
7637 - 7644 Prediction of the phase behavior of acetonitrile and methanol with ab initio pair potentials. II. The mixture
Sum AK, Sandler SI, Bukowski R, Szalewicz K
7645 - 7655 Extending Wertheim's perturbation theory to the solid phase of Lennard-Jones chains: Determination of the global phase diagram
Vega C, Blas FJ, Galindo A
7656 - 7665 Atomistic molecular dynamics simulation of diffusion in binary liquid n-alkane mixtures
Harmandaris VA, Angelopoulou D, Mavrantzas VG, Theodorou DN
7666 - 7672 Many-particle diffusion in continuum: Influence of a periodic surface potential
Lahtinen JM, Masin M, Laurila T, Ala-Nissila T, Chvoj Z
7673 - 7684 Dissociative chemisorption of CH4 on a cesiated Pt(111) surface studied by supersonic molecular beam scattering techniques
Kondo T, Sasaki T, Yamamoto S
7685 - 7690 C-70 adsorbed on Cu(111): Metallic character and molecular orientation
Goldoni A, Cepek C, Larciprete R, Sangaletti L, Pagliara S, Floreano L, Gotter R, Verdini A, Morgante A, Luo Y, Nyberg M
7691 - 7694 Droplet spreading: A Monte Carlo test of Tanner's law
Milchev A, Binder K
7695 - 7703 Scattering from isolated molecules on metal surfaces: The relationship between elastic and inelastic intensities
Choi BH, Graham AP, Tang KT, Toennies JP
7704 - 7713 The adsorption of acenes on rutile TiO2(110): A multi-technique investigation
Reiss S, Krumm H, Niklewski A, Staemmler V, Woll C
7714 - 7718 Controlled polymer dewetting by physical confinement
Suh KY, Park J, Lee HH
7719 - 7723 Controlling structural organization of binary phase-separating fluids through mobile particles
Tang YL, Ma YQ
7724 - 7732 Equilibrium polymerization of cyclic carbonate oligomers. II. Role of multiple active sites
Ballone P, Jones RO
7733 - 7743 Forces between aqueous nonuniformly charged colloids from molecular simulation
Striolo A, Bratko D, Wu JZ, Elvassore N, Blanch HW, Prausnitz JM
7744 - 7751 Density-functional theory of the columnar phase of discotic Gay-Berne molecules
Coussaert T, Baus M
7752 - 7759 Stochastic simulations of DNA in flow: Dynamics and the effects of hydrodynamic interactions
Jendrejack RM, de Pablo JJ, Graham MD
7760 - 7765 On the interpretation of force extension curves of single protein molecules
Makarov DE, Wang ZS, Thompson JB, Hansma HG
7766 - 7768 Comment on "Explicit-solvent molecular dynamics simulation at constant pH: Methodology and application to small amines"
Baptista AM