Journal of Chemical Physics

Journal of Chemical Physics, Vol.121, No.8 Entire volume, number list
ISSN: 0021-9606 (Print) 

In this Issue (70 articles)

3355 - 3358 Is a "homogeneous" description of dynamic heterogeneities possible?
Szamel G
3359 - 3367 First-principles string molecular dynamics: An efficient approach for finding chemical reaction pathways
Kanai Y, Tilocca A, Selloni A, Car R
3368 - 3373 Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
Craig IR, Manolopoulos DE
3374 - 3383 A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressions
Bochevarov AD, Sherrill CD
3384 - 3392 A prefactor free semiclassical initial value series representation of the propagator
Zhang SS, Pollak E
3393 - 3404 A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism
Shi Q, Geva E
3405 - 3416 Development of density functionals for thermochemical kinetics
Boese AD, Martin JML
3417 - 3424 Calculation of exchange-correlation potentials with auxiliary function densities
Koster AM, Reveles JU, del Campo JM
3425 - 3433 Propagators for the time-dependent Kohn-Sham equations
Castro A, Marques MAL, Rubio A
3434 - 3437 On the role of coupling in mode selective excitation using ultrafast pulse shaping in stimulated Raman spectroscopy
Malinovskaya SA, Bucksbaum PH, Berman PR
3438 - 3445 Pseudospectral approach to relativistic molecular theory
Nakajima T, Hirao K
3446 - 3451 Delayed rejection variational Monte Carlo
Bressanini D, Morosi G, Tarasco S, Mira A
3452 - 3462 Polarization and bonding of the intrinsic characteristic contours of hydrogen and fluorine atoms of forming a hydrogen fluoride molecule based on an ab initio study
Yang ZZ, Zhao DX, Wu Y
3463 - 3470 Polarization consistent basis sets. V. The elements Si-Cl
Jensen F, Helgaker T
3471 - 3477 Analyzing intramolecular dynamics by fast Lyapunov indicators
Shchekinova E, Chandre C, Lan Y, Uzer T
3478 - 3485 Theoretical study on isomeric stabilities of C2H2Si and its ionization potentials and electron affinities
Ikuta S, Saitoh T, Wakamatsu S
3486 - 3494 Internuclear distance and effects of Born-Oppenheimer breakdown for PtS, determined from its pure rotational spectrum
Cooke SA, Gerry MCL
3495 - 3506 Experimental and theoretical studies of charge transfer and deuterium ion transfer between D2O+ and C2H4
Liu L, Cai XH, Li Y, O'Grady ER, Farrar JM
3507 - 3514 Experimental studies of the dynamics of the bond-forming reactions of CF22+ with H2O using position-sensitive coincidence spectroscopy
Harper SM, Hu SWP, Price SD
3515 - 3526 C-6(-) electronic relaxation dynamics probed via time-resolved photoelectron imaging
Bragg AE, Verlet JRR, Kammrath A, Neumark DM
3527 - 3532 Extremely narrow peaks in predissociation of sodium dimer due to rovibronic coupling
Narevicius E, Moiseyev N, Sadeghpour HR, Cederbaum LS
3533 - 3539 Zero kinetic energy photoelectron spectroscopy of p-amino benzoic acid
He YG, Wu CY, Kong W
3540 - 3549 The influence of cluster formation on the photodissociation of sulfur dioxide: Excitation to the E state
Knappenberger KL, Castleman AW
3550 - 3557 Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane
Tam MC, Russ NJ, Crawford TD
3558 - 3562 Structures and vibrations of Nb3O and Nb3O-: A density functional study
Calaminici P, Flores-Moreno R, Koster AM
3563 - 3568 Real time quantum propagation on a Monte Carlo trajectory guided grids of coupled coherent states: 26D simulation of pyrazine absorption spectrum
Shalashilin DV, Child MS
3569 - 3576 Theoretical study of the electronic state and H-elimination reactions for solvated magnesium cluster ions
Daigoku K, Hashimoto K
3577 - 3581 Quantum Monte Carlo study of helium clusters doped with nitrous oxide: Quantum solvation and rotational dynamics
Moroni S, Blinov N, Roy PN
3582 - 3597 Diagrammatic kinetic theory for a lattice model of a liquid. I. Theory
Feng EH, Andersen HC
3598 - 3604 Diagrammatic kinetic theory for a lattice model of a liquid. II. Comparison of theory and simulation results
Feng EH, Andersen HC
3605 - 3612 Instantaneous normal mode analysis of orientational motions in liquid water: Local structural effects
Chang SL, Wu TM, Mou CY
3613 - 3624 Wetting transitions of ionic solutions
Denesyuk NA, Hansen JP
3625 - 3631 Is molecular rotation really influenced by subtle changes in molecular shape?
Dutt GB, Ghanty TK
3632 - 3642 Theory of femtosecond stimulated Raman spectroscopy
Lee SY, Zhang DH, McCamant DW, Kukura P, Mathies RA
3643 - 3656 Effect of the excitation pulse carrier frequency on the ultrafast charge recombination dynamics of donor-acceptor complexes: Stochastic simulations and experiments
Fedunov RG, Feskov SV, Ivanov AI, Nicolet O, Pages S, Vauthey E
3657 - 3666 Maximum entropy formulation of the Kirkwood superposition approximation
Singer A
3667 - 3670 Momentum and stress relaxation in fluids illustrating caging
Evans GT
3671 - 3687 Transport coefficients of the lennard-jones model fluid. I. Viscosity
Meier K, Laesecke A, Kabelac S
3688 - 3701 A time correlation function theory of two-dimensional infrared spectroscopy with applications to liquid water
DeVane R, Space B, Perry A, Neipert C, Ridley C, Keyes T
3702 - 3709 Computation of the equation of state of the quantum hard-sphere fluid utilizing several path-integral strategies
Sese LM
3710 - 3716 A theoretical study of solvent effects on the (1)(n ->pi(*)) electron transition in acrolein
Martin ME, Munoz Losa A, Fdez-Galvan I, Aguilar MA
3717 - 3721 Electron delocalization by polar molecules: Interaction of Na atoms with solid ammonia films studied with MIES and density functional theory
Borodin A, Hofft O, Kempter V, Ferro Y, Allouche A
3722 - 3726 Multilayer adsorption of water at a rutile TiO2(110) surface: Towards a realistic modeling by molecular dynamics
Kornherr A, Vogtenhuber D, Ruckenbauer M, Podloucky R, Zifferer G
3727 - 3735 Electron-stimulated reactions in thin D2O films on Pt(111) mediated by electron trapping
Petrik NG, Kimmel GA
3736 - 3744 Electron-stimulated production of molecular hydrogen at the interfaces of amorphous solid water films on Pt(111)
Petrik NG, Kimmel GA
3745 - 3750 Intermolecular energy transfer involving an iridium complex studied by a combinatorial method
Suljovrujic E, Ignjatovic A, Srdanov VI, Mitsumori T, Wudl F
3751 - 3755 First principles resonance widths for Li near an Al(001) surface: Predictions of scattered ion neutralization probabilities
Niedfeldt K, Carter EA, Nordlander P
3756 - 3766 Binding of propene on small gold clusters and on Au(111): Simple rules for binding sites and relative binding energies
Chretien S, Gordon MS, Metiu H
3767 - 3774 A grand canonical Monte Carlo study of capillary condensation in mesoporous media: Effect of the pore morphology and topology
Coasne B, Pellenq RJM
3775 - 3783 Surface phase separation in complex mixed adsorbing systems: An interface-bulk coupling effect
Pugnaloni LA, Ettelaie R, Dickinson E
3784 - 3791 The effects of oxygenation on the optical properties of dimethyl-dithienothiophenes: Comparison between experiments and first-principles calculations
Raganato MF, Vitale V, Della Sala F, Anni M, Cingolani R, Gigli G, Favaretto L, Barbarella G, Weimer M, Gorling A
3792 - 3810 Microcanonical unimolecular rate theory at surfaces. II. Vibrational state resolved dissociative chemisorption of methane on Ni(100)
Abbott HL, Bukoski A, Harrison I
3811 - 3815 A density functional theory study of the coadsorption of water and oxygen on TiO2(110)
Zhang CJ, Lindan PJD
3816 - 3828 Stability of thin polymer films: Influence of solvents
Lin YC, Muller M, Binder K
3829 - 3835 Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H-2 on Cu(100)
van Harrevelt R, Manthe U
3836 - 3839 Asymmetric line shape in the emission spectra of conjugated polymer thin films: An experimental signature of one-dimensional electronic states
Cury LA, Guimaraes PSS, Moreira RL, Chacham H
3840 - 3853 Structure of star-burst dendrimers: A comparison between small angle x-ray scattering and computer simulation results
Rathgeber S, Pakula T, Urban V
3854 - 3863 Liquid-crystal phase diagrams of binary mixtures of hard spherocylinders
Cinacchi G, Mederos L, Velasco E
3864 - 3873 Kinetic pathways of sheared block copolymer systems derived from Minkowski functionals
Sevink GJA, Zvelindovsky AV
3874 - 3885 Sign change of the Soret coefficient of poly(ethylene oxide) in water/ethanol mixtures observed by thermal diffusion forced Rayleigh scattering
Kita R, Wiegand S, Luettmer-Strathmann J
3886 - 3897 Universal consequences of the presence of excluded volume interactions in dilute polymer solutions undergoing shear flow
Kumar KS, Prakash JR
3898 - 3904 Confinement free energy and chain conformations of homopolymers confined between two repulsive walls
Wang YM
3905 - 3913 Thermodynamics and partitioning of homopolymers into a slit-A grand canonical Monte Carlo simulation study
Jiang WH, Wang YM
3914 - 3918 Molecular dynamics investigation of a density-driven glass transition in a liquid crystal system
Vieira PA, Lacks DJ
3919 - 3929 Biomolecule-directed assembly of nanoscale building blocks studied via lattice Monte Carlo simulation
Chen T, Lamm MH, Glotzer SC
3930 - 3935 Structure of inhomogeneous polymer solutions: A density functional approach
Patra CN
3936 - 3938 Time-dependent amorphization of ice at 0.8-0.9 GPa
Andersson O, Johari GP
3939 - 3940 Average electron radii in many-electron atoms
Koga T
3941 - 3942 Structure and stability of the defect fullerene clusters of C-60: C-59, C-58, and C-57
Lee SU, Han YK
3943 - 3943 Comment on "Precipitate pattern formation in fluctuating media" [J. Chem. Phys. 120, 1837 (2004)]
Lagzi I, Izsak F, Muller SC, Ross J