The Journal of Chemical Physics, 2004, V 121, N 8, 22 August.
Is a "homogeneous" description of dynamic
heterogeneities possible?
Grzegorz Szamel
pp. 3355-3358
First-principles string molecular dynamics:
An efficient approach for finding
chemical reaction pathways
Y. Kanai, A. Tilocca, A. Selloni, and R. Car
pp. 3359-3367
Quantum statistics and classical mechanics:
Real time correlation functions from ring
polymer molecular dynamics
Ian R. Craig and David E. Manolopoulos
pp. 3368-3373
A general diagrammatic algorithm for
contraction and subsequent simplification
of second-quantized expressions
Arteum D. Bochevarov and C. David Sherrill
pp. 3374-3383
A prefactor free semiclassical initial value
series representation of the propagator
Shesheng Zhang and Eli Pollak
pp. 3384-3392
A derivation of the mixed quantum-classical
Liouville equation from the influence
functional formalism
Qiang Shi and Eitan Geva
pp. 3393-3404
Development of density functionals
for thermochemical kinetics
A. Daniel Boese and Jan M. L. Martin
pp. 3405-3416
Calculation of exchange-correlation
potentials with auxiliary function densities
Andreas M. Koster, J. Ulises Reveles,
and Jorge M. del Campo
pp. 3417-3424
Propagators for the time-dependent
Kohn-Sham equations
Alberto Castro, Miguel A. L. Marques,
and Angel Rubio
pp. 3425-3433
On the role of coupling in mode selective
excitation using ultrafast pulse shaping
in stimulated Raman spectroscopy
S. A. Malinovskaya, P. H. Bucksbaum,
and P. R. Berman
pp. 3434-3437
Pseudospectral approach to relativistic
molecular theory
Takahito Nakajima and Kimihiko Hirao
pp. 3438-3445
Delayed rejection variational Monte Carlo
Dario Bressanini, Gabriele Morosi,
Silvia Tarasco, and Antonietta Mira
pp. 3446-3451
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
Zhong-Zhi Yang, Dong-Xia Zhao,
and Yang Wu
pp. 3452-3462
Polarization consistent basis sets.
V. The elements Si-Cl
Frank Jensen and Trygve Helgaker
pp. 3463-3470
Analyzing intramolecular dynamics
by fast Lyapunov indicators
E. Shchekinova, C. Chandre, Y. Lan,
and T. Uzer
pp. 3471-3477
Theoretical study on isomeric stabilities
of C2H2Si and its ionization potentials
and electron affinities
Shigeru Ikuta, Toshiaki Saitoh,
and Souichi Wakamatsu
pp. 3478-3485
Internuclear distance and effects of
Born-Oppenheimer breakdown for
PtS, determined from its pure rotational spectrum
Stephen A. Cooke and Michael C. L. Gerry
pp. 3486-3494
Experimental and theoretical studies
of charge transfer and deuterium ion
transfer between D2O+ and C2H4
Li Liu, Xiaohui Cai, Yue Li,
Elizabeth Richards O'Grady,
and James M. Farrar
pp. 3495-3506
Experimental studies of the dynamics of the
bond-forming reactions of CF with H2O
using position-sensitive coincidence
spectroscopy
Sarah M. Harper, Sunny W.-P. Hu,
and Stephen D. Price
pp. 3507-3514
C6- electronic relaxation dynamics
probed via time-resolved photoelectron imaging
Arthur E. Bragg, Jan R. R. Verlet,
Aster Kammrath, and Daniel M. Neumark
pp. 3515-3526
Extremely narrow peaks in predissociation
of sodium dimer due to rovibronic coupling
Edvardas Narevicius, Nimrod Moiseyev,
H. R. Sadeghpour, and Lorenz S. Cederbaum
pp. 3527-3532
Zero kinetic energy photoelectron spectroscopy
of p-amino benzoic acid
Yonggang He, Chengyin Wu, and Wei Kong
pp. 3533-3539
The influence of cluster formation on the
photodissociation of sulfur dioxide:
Excitation to the E state
K. L. Knappenberger, Jr. and A. W. Castleman, Jr.
pp. 3540-3549
Coupled cluster calculations of optical
rotatory dispersion of (S)-methyloxirane
Mary C. Tam, Nicholas J. Russ,
and T. Daniel Crawford
pp. 3550-3557
Structures and vibrations of Nb3O and
Nb3O-: A density functional study
Patrizia Calaminici, Roberto Flores-Moreno,
and Andreas M. Koster
pp. 3558-3562
Real time quantum propagation on a Monte
Carlo trajectory guided grids of coupled
coherent states: 26D simulation of pyrazine
absorption spectrum
Dmitrii V. Shalashilin and Mark S. Child
pp. 3563-3568
Theoretical study of the electronic state
and H-elimination reactions for solvated
magnesium cluster ions
Kota Daigoku and Kenro Hashimoto
pp. 3569-3576
Quantum Monte Carlo study of helium
clusters doped with nitrous oxide:
Quantum solvation and rotational dynamics
Saverio Moroni, Nicholas Blinov,
and Pierre-Nicholas Roy
pp. 3577-3581
Diagrammatic kinetic theory for a lattice
model of a liquid. I. Theory
Edward H. Feng and Hans C. Andersen
pp. 3582-3597
Diagrammatic kinetic theory for a lattice
model of a liquid. II. Comparison of theory
and simulation results
Edward H. Feng and Hans C. Andersen
pp. 3598-3604
Instantaneous normal mode analysis of
orientational motions in liquid water:
Local structural effects
S. L. Chang, Ten-Ming Wu, and Chung-Yuan Mou
pp. 3605-3612
Wetting transitions of ionic solutions
N. A. Denesyuk and J.-P. Hansen
pp. 3613-3624
Is molecular rotation really influenced by
subtle changes in molecular shape?
G. B. Dutt and T. K. Ghanty
pp. 3625-3631
Theory of femtosecond stimulated
Raman spectroscopy
Soo-Y. Lee, Donghui Zhang, David W. McCamant,
Philipp Kukura, and Richard A. Mathies
pp. 3632-3642
Effect of the excitation pulse carrier frequency
on the ultrafast charge recombination
dynamics of donor-acceptor complexes:
Stochastic simulations and experiments
Roman G. Fedunov, Serguei V. Feskov,
Anatoly I. Ivanov, Olivier Nicolet,
Stephane Pages, and Eric Vauthey
pp. 3643-3656
Maximum entropy formulation of the
Kirkwood superposition approximation
A. Singer
pp. 3657-3666
Momentum and stress relaxation in
fluids illustrating caging
Glenn T. Evans
pp. 3667-3670
Transport coefficients of the Lennard-Jones
model fluid. I. Viscosity
Karsten Meier, Arno Laesecke,
and Stephan Kabelac
pp. 3671-3687
A time correlation function theory of
two-dimensional infrared spectroscopy
with applications to liquid water
Russell DeVane, Brian Space,
Angela Perry, Christine Neipert,
Christina Ridley, and T. Keyes
pp. 3688-3701
Computation of the equation of state
of the quantum hard-sphere fluid
utilizing several path-integral strategies
Luis M. Sese
pp. 3702-3709
A theoretical study of solvent effects
on the 1(n*) electron transition in acrolein
M. E. Martin, Aurora Munoz Losa,
I. Fdez.-Galvan, and M. A. Aguilar
pp. 3710-3716
Electron delocalization by polar molecules:
Interaction of Na atoms with solid ammonia
films studied with MIES and density functional theory
A. Borodin, O. Hofft, V. Kempter, Y. Ferro,
and A. Allouche
pp. 3717-3721
Multilayer adsorption of water at a rutile
TiO2(110) surface: Towards a realistic
modeling by molecular dynamics
Andreas Kornherr, Doris Vogtenhuber,
Matthias Ruckenbauer, Raimund Podloucky,
and Gerhard Zifferer
pp. 3722-3726
Electron-stimulated reactions in thin D2O
films on Pt(111) mediated by electron trapping
Nikolay G. Petrik and Greg A. Kimmel
pp. 3727-3735
Electron-stimulated production of molecular
hydrogen at the interfaces of amorphous
solid water films on Pt(111)
Nikolay G. Petrik and Greg A. Kimmel
pp. 3736-3744
Intermolecular energy transfer involving
an iridium complex studied by a
combinatorial method
E. Suljovrujic, A. Ignjatovic, V. I. Srdanov,
T. Mitsumori, and F. Wudl
pp. 3745-3750
First principles resonance widths for
Li near an Al(001) surface: Predictions
of scattered ion neutralization probabilities
Keith Niedfeldt, Emily A. Carter,
and P. Nordlander
pp. 3751-3755
Binding of propene on small gold clusters
and on Au(111): Simple rules for binding
sites and relative binding energies
Steeve Chretien, Mark S. Gordon, and Horia Metiu
pp. 3756-3766
A grand canonical Monte Carlo study of
capillary condensation in mesoporous
media: Effect of the pore morphology
and topology
B. Coasne and R. J.-M. Pellenq
pp. 3767-3774
Surface phase separation in complex
mixed adsorbing systems: An interface-bulk
coupling effect
Luis A. Pugnaloni, Rammile Ettelaie,
and Eric Dickinson
pp. 3775-3783
The effects of oxygenation on the optical
properties of dimethyl-dithienothiophenes:
Comparison between experiments and
first-principles calculations
M. F. Raganato, V. Vitale, F. Della Sala,
M. Anni, R. Cingolani, G. Gigli, L. Favaretto,
G. Barbarella, M. Weimer, and A. Gorling
pp. 3784-3791
Microcanonical unimolecular rate theory
at surfaces. II. Vibrational state resolved
dissociative chemisorption of methane on Ni(100)
H. L. Abbott, A. Bukoski, and I. Harrison
pp. 3792-3810
A density functional theory study of the
coadsorption of water and oxygen on TiO2(110)
Changjun Zhang and Philip J. D. Lindan
pp. 3811-3815
Stability of thin polymer films: Influence of solvents
Yu-Cheng Lin, Marcus Muller, and Kurt Binder
pp. 3816-3828
Multiconfigurational time-dependent Hartree
calculations for dissociative adsorption
of H2 on Cu(100)
Rob van Harrevelt and Uwe Manthe
pp. 3829-3835
Asymmetric line shape in the emission
spectra of conjugated polymer thin films:
An experimental signature of one-dimensional
electronic states
L. A. Cury, P. S. S. Guimaraes, R. L. Moreira,
and H. Chacham
pp. 3836-3839
Structure of star-burst dendrimers: A comparison
between small angle x-ray scattering and
computer simulation results
Silke Rathgeber, Tadeusz Pakula,
and Volker Urban
pp. 3840-3853
Liquid-crystal phase diagrams of binary
mixtures of hard spherocylinders
Giorgio Cinacchi, Luis Mederos, and
Enrique Velasco
pp. 3854-3863
Kinetic pathways of sheared block
copolymer systems derived from
Minkowski functionals
G. J. A. Sevink and A. V. Zvelindovsky
pp. 3864-3873
Sign change of the Soret coefficient of
poly(ethylene oxide) in water/ethanol
mixtures observed by thermal diffusion
forced Rayleigh scattering
Rio Kita, Simone Wiegand, and
Jutta Luettmer-Strathmann
pp. 3874-3885
Universal consequences of the presence
of excluded volume interactions in dilute
polymer solutions undergoing shear flow
K. Satheesh Kumar and J. Ravi Prakash
pp. 3886-3897
Confinement free energy and chain
conformations of homopolymers
confined between two repulsive walls
Yongmei Wang
pp. 3898-3904
Thermodynamics and partitioning
of homopolymers into a slit-A grand
canonical Monte Carlo simulation study
Wenhua Jiang and Yongmei Wang
pp. 3905-3913
Molecular dynamics investigation of
a density-driven glass transition
in a liquid crystal system
Pablo A. Vieira and Daniel J. Lacks
pp. 3914-3918
Biomolecule-directed assembly of
nanoscale building blocks studied via
lattice Monte Carlo simulation
Ting Chen, Monica H. Lamm,
and Sharon C. Glotzer
pp. 3919-3929
Structure of inhomogeneous polymer
solutions: A density functional approach
Chandra N. Patra
pp. 3930-3935
Time-dependent amorphization
of ice at 0.8-0.9 GPa
Ove Andersson and G. P. Johari
pp. 3936-3938
Average electron radii in
many-electron atoms
Toshikatsu Koga
pp. 3939-3940
Structure and stability of the
defect fullerene clusters of C60:
C59, C58, and C57
Sang Uck Lee and Young-Kyu Han
pp. 3941-3942
Comment on "Precipitate pattern
formation in fluctuating media"
[J. Chem. Phys. 120, 1837 (2004)]
Istvan Lagzi, Ferenc Izsak,
Stefan C. Muller, and John Ross
p. 3943