The Journal of Chemical Physic, 2003, V 118, N 14, April 8.
COMMUNICATIONS
Intracrystalline monitoring of molecular uptake into the
one-dimensional channels of the AFI-type crystals
using interference microscopy
Enrico Lehmann, Sergey Vasenkov, Jo"rg Ka"rger,
Gabriela Zadrozna, and Jan Kornatowski
pp. 6129-6132
Connecting statistical and optimized potentials in
protein folding via a generalized foldability criterion
Jeffery G. Saven
pp. 6133-6136
ARTICLES
Theoretical Methods and Algorithms
Extension of complete basis set model chemistries to
molecules containing third row atoms Ga–Kr
Vinutha Ramakrishna and Brian J. Duke
pp. 6137-6143
Curvy steps for density matrix-based energy minimization:
Application to large-scale self-consistent-field calculations
Yihan Shao, Chandra Saravanan, Martin Head-Gordon,
and Christopher A. White
pp. 6144-6151
Performance of Ornstein–Uhlenbeck diffusion quantum Monte
Carlo for first-row diatomic dissociation energies and dipole moments
Shih-I Lu
pp. 6152-6156
Comparison of two ways to decompose intermolecular interactions
for hydrogen-bonded dimer systems
J. Langlet, J. Caillet, J. Berge`s, and P. Reinhardt
pp. 6157-6166
Aging continuous time random walks
Eli Barkai and Yuan-Chung Cheng
pp. 6167-6178
Accelerating molecular dynamics simulations by linear
prediction of time series
B. Brutovsky, T. Mu"lders, and G. R. Kneller
pp. 6179-6187
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Complex absorbing potentials in the framework of electron
propagator theory. II. Application to temporary anions
Sven Feuerbacher, Thomas Sommerfeld, Robin Santra,
and Lorenz S. Cederbaum
pp. 6188-6199
Conformational stability of allylbenzene: A combined study by
dispersed fluorescence spectroscopy and quantum chemistry calculation
Sujit Sankar Panja and Tapas Chakraborty
pp. 6200-6204
Nondissociative low energy electron attachment to C2Cl4:C2Cl
[4-] ion lifetime
L. Suess, R. Parthasarathy, and F. B. Dunning
pp. 6205-6210
Alignment of CS2 in intense nanosecond laser fields
probed by pulsed gas electron diffraction
Kennosuke Hoshina, Kaoru Yamanouchi, Takashi Ohshima,
Yoichi Ose, and Hideo Todokoro
pp. 6211-6221
Proton-transport catalysis, proton ion, and proton exchange
in HF + HOC + and H2O + HOC + and analogous
deuterated reactions
Michael A. Collins and Leo Radom
pp. 6222-6229
Electric dipole polarizabilities of Nb2–27
Mark B. Knickelbein
pp. 6230-6233
Photofragment angular momentum polarization from
dissociation of hydrogen peroxide near 355 nm
Andrew J. Alexander
pp. 6234-6243
Photodissociation of nitrobenzene at 266 nm:
Experimental and theoretical approach
Ya-Min Li, Ju-Long Sun, Hong-Ming Yin,
Ke-Li Han, and Guo-Zhong He
pp. 6244-6249
Dissociative recombination of NO+: Dynamics of the X
1 [Sigma] + and a 3 [Sigma] + electronic states
Fredrik Hellberg, Stefan Rose'n, Richard Thomas, Anita Neau,
Mats Larsson, Annemieke Petrignani, and Wim J. van der Zande
pp. 6250-6259
Deficiencies of the bend symmetry coordinates used for methane
Xiao-Gang Wang and Tucker Carrington, Jr.
pp. 6260-6263
The hyper-Rayleigh light scattering spectrum of gaseous Ne–Ar mixture
W. Glaz and T. Bancewicz
pp. 6264-6269
Electronic and vibrational population transfer in diatomic molecules
as a function of chirp for different pulse bandwidths
Bo Y. Chang, Bongsoo Kim, and Ignacio R. Sola'
pp. 6270-6279
Dynamics calculations for the Cl + C2H6 ion reaction: Thermal
rate constants and kinetic isotope effects
A. Ferna'ndez-Ramos, E. Marti'nez-Nu'n~ez, J. M. C. Marques, and S. A. Va'zquez
pp. 6280-6288
An extension of transition-state theory for shock-induced chemical kinetics
Steven M. Valone
pp. 6289-6297
Metastable states of ozone calculated on an accurate
potential energy surface
Dmitri Babikov, Brian K. Kendrick, Robert B. Walker, Russell T Pack,
Paul Fleurat-Lesard, and Reinhard Schinke
pp. 6298-6308
The rotational spectrum of iodine dioxide, OIO
Charles E. Miller and Edward A. Cohen
pp. 6309-6317
Ion-imaging of the photodissociation of CF3I+
F. Aguirre and S. T. Pratt
pp. 6318-6326
Vacuum ultraviolet mass-analyzed threshold ionization
spectroscopy of p-, m-, and o-difluorobenzenes. Ionization
energies and vibrational frequencies and structures of the cations
Chan Ho Kwon, Hong Lae Kim, and Myung Soo Kim
pp. 6327-6335
Structures, energetics, and spectra of Br–(H2O)n clusters,
n = 1–6: Ab initio study
M. Masamura
pp. 6336-6347
Dissociative excitation of acetyl cyanide by
ultraviolet multiphoton absorption
Jun-ichi Aoyama, Takashi Sugihara, Kiyohiko Tabayashi, and Ko Saito
pp. 6348-6357
Vibrational energy levels for symmetric and asymmetric isotopomers
of ammonia with an exact kinetic energy operator and
new potential energy surfaces
Timo Rajama"ki, Andrea Miani, and Lauri Halonen
pp. 6358-6369
Further studies of 3d transition metal cyanides: The pure
rotational spectrum of NiCN (X 2 [Delta] i)
P. M. Sheridan and L. M. Ziurys
pp. 6370-6379
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
The effect of ions on solid–liquid phase transition in small
water clusters. A molecular dynamics simulation study
Andrei V. Egorov, Elena N. Brodskaya, and Aatto Laaksonen
pp. 6380-6386
Low-frequency Raman scattering study of tert-butyl alcohol–water
and tetrahydrofuran–water binary mixtures
Toshiko Fukasawa, Yuko Amo, and Yasunori Tominaga
pp. 6387-6393
Lattice models of ionic systems with charge asymmetry
Maxim N. Artyomov, Vladimir Kobelev, and Anatoly B. Kolomeisky
pp. 6394-6402
H/D isotope effects on formation and photodissociation
of HKrCl in solid Kr
Leonid Khriachtchev, Mia Saarelainen, Mika Pettersson,
and Markku Ra"sa"nen
pp. 6403-6410
Formation of droplets on active centers in supersaturated vapors
Zdenek Kozi'sek and Pavel Demo
pp. 6411-6416
The conformational distribution in diphenylmethane determined
by nuclear magnetic resonance spectroscopy of a sample
dissolved in a nematic liquid crystalline solvent
G. Celebre, G. De Luca, J. W. Emsley, E. K. Foord,
M. Longeri, F. Lucchesini, and G. Pileio
pp. 6417-6426
Perturbed hard fluid theoretical analysis of the effects
of solvation on the thermodynamics of a hemiketal formation reaction
Alan D. Gift and Dor Ben-Amotz
pp. 6427-6436
Yukawa sticky m-point model of associating fluid
Yurij V. Kalyuzhnyi and Peter T. Cummings
pp. 6437-6445
On independence of the solvation of interaction
sites of a water molecule
Milan Predota, Arieh Ben-Naim, and Ivo Nezbeda
pp. 6446-6454
An ab initio model of electron transport in hematite
( [alpha] -Fe2O3) basal planes
Kevin M. Rosso, Dayle M. A. Smith, and Michel Dupuis
pp. 6455-6466
Surfaces, Interfaces, and Materials
The effect of common gases on nucleation of metal islands:
The role of oxygen in Ag(100) homoepitaxy
A. R. Layson, J. W. Evans, V. Fourne'e, and P. A. Thiel
pp. 6467-6472
Nanoadhesion of elastic bodies: Roughness and temperature effects
S. Zilberman and B. N. J. Persson
pp. 6473-6480
Lifetimes of electronic excited states of a molecule
close to a metal surface
S. Corni and J. Tomasi
pp. 6481-6494
The electronic structure of n- and p-doped phenyl-capped
3,4-ethylenedioxythiophene trimer
M. P. de Jong, A. W. Denier van der Gon, X. Crispin,
W. Osikowicz, W. R. Salaneck, and L. Groenendaal
pp. 6495-6502
Silicon epitaxial growth on the Si(001)2?1 surface
from silane using dynamic Monte Carlo simulations
Koji Satake and David B. Graves
pp. 6503-6511
Calculating free energies for diffusion in tight-fitting
zeolite-guest systems: Local normal-mode Monte Carlo
Srinivas C. Turaga and Scott M. Auerbach
pp. 6512-6517
Stability of particles adsorbed at liquid/fluid interfaces:
Shape effects induced by line tension
Jordi Faraudo and Fernando Bresme
pp. 6518-6528
Transport in molecular wire with long-range Coulomb
interactions: A mean-field approach
Swapan K. Pati
pp. 6529-6535
Adsorption of gold on stoichiometric and reduced
rutile TiO2 (110) surfaces
Amrendra Vijay, Greg Mills, and Horia Metiu
pp. 6536-6551
Averaged kinetic temperature controlling algorithm:
Application to spontaneous alloying in microclusters
Taizo R. Kobayashi, Kensuke S. Ikeda, Yasushi Shimizu,
and Shin-ichi Sawada
pp. 6552-6561
Electronic and chemical properties of mixed-metal oxides:
Adsorption and reaction of NO on SrTiO3(100)
J. A. Rodriguez, S. Azad, L.-Q. Wang, J. Garci'a,
A. Etxeberria, and L. Gonza'lez
pp. 6562-6571
Thermodynamics of crystal nucleation in multicomponent
droplets: Adsorption, dissociation, and surface-stimulated nucleation
Y. S. Djikaev, A. Tabazadeh, and H. Reiss
pp. 6572-6581
An ab initio study of self-trapped excitons in [alpha] -quartz
Rene'e M. Van Ginhoven, Hannes Jo'nsson, Kirk A. Peterson,
Michel Dupuis, and L. Rene' Corrales
pp. 6582-6593
Polymers, Biopolymers, and Complex Systems
Density functional theory for the elastic moduli of a model polymeric solid
Nazar Sushko, Paul van der Schoot, and M. A. J. Michels
pp. 6594-6604
X-ray scattering patterns of model liquid crystals from
computer simulation: Calculation and analysis
Martin A. Bates and Geoffrey R. Luckhurst
pp. 6605-6614
Electronic and optical properties of polyfluorene and fluorene-based
copolymers: A quantum-chemical characterization
J. Cornil, I. Gueli, A. Dkhissi, J. C. Sancho-Garcia, E. Hennebicq,
J. P. Calbert, V. Lemaur, D. Beljonne, and J. L. Bre'das
pp. 6615-6623
Self-consistent integral equation theory for solutions
of finite extensible semiflexible polyelectrolyte chains
T. Hofmann, R. G. Winkler, and P. Reineker
pp. 6624-6633
Strongly charged flexible polyelectrolytes in poor solvents:
Molecular dynamics simulations with explicit solvent
Rakwoo Chang and Arun Yethiraj
pp. 6634-6647
Langevin dynamics simulations of early stage shish-kebab
crystallization of polymers in extensional flow
I. Dukovski and M. Muthukumar
pp. 6648-6655
The role of local conformations in the stretching of
a poly(ethylene oxide) chain in solution
Dmitry Bedrov and Grant D. Smith
pp. 6656-6663
Replica-exchange multicanonical and multicanonical
replica-exchange Monte Carlo simulations of peptides.
I. Formulation and benchmark test
Ayori Mitsutake, Yuji Sugita, and Yuko Okamoto
pp. 6664-6675
Replica-exchange multicanonical and multicanonical
replica-exchange Monte Carlo simulations of peptides.
II. Application to a more complex system
Ayori Mitsutake, Yuji Sugita, and Yuko Okamoto
pp. 6676-6688
Dipole moment of a microdroplet containing a macroion
Heng-Kwong Tsao, Ching-Hung Ho, Chin-Yao Tseng, and Yu-Jane Sheng
pp. 6689-6696
LETTERS TO THE EDITOR
Notes
A note on orthogonal discrete Bessel representations
Didier Lemoine
pp. 6697-6699
Escape and reentry of a Brownian particle through a hole in a cavity
A. M. Berezhkovskii and A. V. Barzykin
pp. 6700-6701
Site-averaging in the integral equation theory of interaction
site models of macromolecular fluids: An exact approach
V. Krakoviack
pp. 6702-6703