The Journal of Chemical Physics, 2003, V 118, N 6, February 8.
COMMUNICATIONS
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
Nikos Ch. Karayiannis, Ageliki E. Giannousaki, and Vlasis G. Mavrantzas
pp. 2451-2454
Rovibrational state-selected study of H [2+] (X, [nu] + =
0-17, N+ = 1) + Ar using the pulsed field ionization-photoelectron-secondary
ion coincidence scheme
X.-M. Qian, T. Zhang, Y.-H. Chiu, D. J. Levandier, J. S. Miller, R. A. Dressler,
and C. Y. Ng
pp. 2455-2458
ARTICLES
Theoretical Methods and Algorithms
Polarization consistent basis sets. IV. The basis set convergence of
equilibrium geometries, harmonic vibrational frequencies, and intensities
Frank Jensen
pp. 2459-2463
A new correlation functional based on a transcorrelated Hamiltonian
Yutaka Imamura and Gustavo E. Scuseria
pp. 2464-2469
An accurate determination of rovibrational spectra using the externally
corrected coupled-cluster approaches: LiH ground state
Xiangzhu Li and Josef Paldus
pp. 2470-2481
Semiclassical dynamics with quantum trajectories: Formulation and comparison
with the semiclassical initial value representation propagator
Sophya Garashchuk and Vitaly A. Rassolov
pp. 2482-2490
The electron cusp condition and the virial ratio as indicators of basis set
quality
Victor M. Rosas-Garcia and T. Daniel Crawford
pp. 2491-2497
A direct optimization method for calculating density functionals and exchange-
correlation potentials from electron densities
Qin Wu and Weitao Yang
pp. 2498-2509
Algorithms and novel applications based on the isokinetic ensemble. I.
Biophysical and path integral molecular dynamics
Peter Minary, Glenn J. Martyna, and Mark E. Tuckerman
pp. 2510-2526
Algorithms and novel applications based on the isokinetic ensemble.
II. Ab initio molecular dynamics
Peter Minary, Glenn J. Martyna, and Mark E. Tuckerman
pp. 2527-2538
Accuracy of spectroscopic constants of diatomic molecules from ab initio
calculations
Filip Pawlowski, Asger Halkier, Poul J?rgensen, Keld L. Bak, Trygve Helgaker,
and Wim Klopper
pp. 2539-2549
Calculations of nuclear magnetic shielding in paramagnetic molecules
Zilvinas Rinkevicius, Juha Vaara, Lyudmyla Telyatnyk, and Olav Vahtras
pp. 2550-2561
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Dissociative electron attachment near threshold, thermal attachment rates, and
vertical attachment energies of chloroalkanes
G. A. Gallup, K. Aflatooni, and P. D. Burrow
pp. 2562-2574
The 129Xe nuclear shielding tensor surfaces for Xe interacting with rare gas
atoms
Cynthia J. Jameson, Devin N. Sears, and Angel C. de Dios
pp. 2575-2580
The partitioning of energy amongst vibration, rotation, and translation during
the dissociation of p-difluorobenzene-Ar neutral and cation complexes
Susan M. Bellm and Warren D. Lawrance
pp. 2581-2589
Photodissociation dynamics of enolic-acetylacetone at 266, 248, and 193 nm:
Mechanism and nascent state product distribution of OH
Hari P. Upadhyaya, Awadhesh Kumar, and Prakash D. Naik
pp. 2590-2598
Proton transfer in gas-phase ammonium dinitramide clusters
Saman Alavi and Donald L. Thompson
pp. 2599-2605
Dynamical ionization of the 4He trimer: A time-dependent modeling of its
fragmentation
M. Satta, E. Scifoni, and F. A. Gianturco
pp. 2606-2611
Structural and spectroscopic trends in the ground states of the
monohalosilylenes: Emission spectroscopy of jet-cooled HSiI and DSiI
Brandon S. Tackett and Dennis J. Clouthier
pp. 2612-2619
Permanent electric dipole moments and hyperfine interaction in ruthenium
monocarbide, RuC
Timothy C. Steimle, Wilton L. Virgo, and John M. Brown
pp. 2620-2625
Entanglement-assisted coherent control in nonreactive diatom-diatom scattering
Jiangbin Gong, Moshe Shapiro, and Paul Brumer
pp. 2626-2636
Accurate double many-body expansion potential energy surface for triplet H
[3+] . I. The lowest adiabatic sheet (a3 [Sigma]
[u+] )
Mihail Cernei, Alexander Alijah, and Anto'nio J. C. Varandas
pp. 2637-2646
An ab initio study of trans-1-chloro-2-fluoroethylene: Equilibrium structure
and molecular properties
Cristina Puzzarini, Gabriele Cazzoli, and Alberto Gambi
pp. 2647-2656
Torsional selection rules, Raman tensors, and cross sections for degenerate
modes of C2H6
J. M. Ferna'ndez and S. Montero
pp. 2657-2672
Accurate electric multipole moment, static polarizability and
hyperpolarizability derivatives for N2
George Maroulis
pp. 2673-2687
Trajectory studies of SN2 nucleophilic substitution. IX. Microscopic reaction
pathways and kinetics for Cl- + CH3Br
Yanfei Wang, William L. Hase, and Haobin Wang
pp. 2688-2695
Hydride stretch infrared spectra in the excited electronic states of indole and
its derivatives: Direct evidence for the 1 [pi] [sigma] * state
Brian C. Dian, Asier Longarte, and Timothy S. Zwier
pp. 2696-2706
Verification of the vibrational exciton approach for CO2 and N2O nanoparticles
Ruth Signorell
pp. 2707-2715
Ab initio quantum dynamics study of rotationally inelastic scattering of
glycine by hydrogen atom
Da W. Zhang, Ming L. Wang, and J. Z. H. Zhang
pp. 2716-2722
Integral and differential cross section measurements at low collision energies
for the N [2+] + CH4/CD4 reactions
Christophe Nicolas, Raquel Torrents, and Dieter Gerlich
pp. 2723-2730
Modeling of the three-body effects in the Ar2O- trimer from ab initio
calculations
Jacek Jakowski, Grzegorz Chalasinski, S. M. Cybulski, and M. M. Szczesniak
pp. 2731-2747
Characterization of ArnO- clusters from ab initio and diffusion Monte Carlo
calculations
Jacek Jakowski, Grzegorz Chalasinski, Joseph Gallegos, Mark W. Severson, and M. M. Szczesniak
pp. 2748-2759
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Inhomogeneous gas model for electron mobility in high density neon gas
A. F. Borghesani and T. F. O'Malley
pp. 2760-2766
An ab initio molecular dynamics study of the SN2 reaction F- + CH3Cl [-->]
CH3F + Cl-
Martina Mugnai, Gianni Cardini, and Vincenzo Schettino
pp. 2767-2774
Numerical simulation of magnetic susceptibility effects in nuclear magnetic
resonance spectroscopy
Christian Mayer and Annegret Terheiden
pp. 2775-2782
Shear viscosity of molten sodium chloride
Jerome Delhommelle and Janka Petravic
pp. 2783-2791
The favored cluster structures of model glass formers
Jonathan P. K. Doye, David J. Wales, Fredrik H. M. Zetterling, and Mikhail Dzugutov
pp. 2792-2799
Logarithmic decay of the orientational correlation function in supercooled
liquids on the Ps to Ns time scale
Hu Cang, V. N. Novikov, and M. D. Fayer
pp. 2800-2807
Critical behavior of a ternary ionic system: A controversy
Karin I. Gutkowski, Hugo L. Bianchi, and M. Laura Japas
pp. 2808-2814
Understanding congruent melting in binary solids: Molecular models of benzene-
hexafluorobenzene mixtures
J. W. Schroer and P. A. Monson
pp. 2815-2823
The stability of planar Couette flow simulated by molecular dynamics
J. Liam McWhirter
pp. 2824-2836
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
Wenbin Liu, Robert H. Wood, and Douglas J. Doren
pp. 2837-2844
Surfaces, Interfaces, and Materials
Temperature dependence of droplet nucleation in a Yukawa fluid
Jin-Song Li and Gerald Wilemski
pp. 2845-2852
Energy transfer and device performance in phosphorescent dye doped polymer
light emitting diodes
Yong-Young Noh, Chang-Lyoul Lee, Jang-Joo Kim, and Kiyoshi Yase
pp. 2853-2864
Collective diffusion and self-diffusion coefficients comparison to separate
interactions and micellar size effects on ionic micelle diffusivities:
Cylindrical micelles of sodium taurodeoxycholate
Luciano Galantini and Nicolae Viorel Pavel
pp. 2865-2872
Enhanced bulk oxygen outdiffusion from LiNbO3 induced by preferential
sputtering of oxygen at elevated temperatures
M. Lu, B. N. Makarenko, Y.-Z. Hu, and J. W. Rabalais
pp. 2873-2878
The adsorption of xenon on crystalline ice surfaces grown on Pt(111) studied
with helium atom scattering
Andrew P. Graham and J. Peter Toennies
pp. 2879-2885
Angular distribution of H2 molecules scattered from the Pd(111) surface
C. Di'az, H. F. Busnengo, F. Martin, and A. Salin
pp. 2886-2892
Dynamics of Cr(CO) [6 + ] collisions with hydrogenated
surfaces
Kihyung Song, Oussama Meroueh, and William L. Hase
pp. 2893-2902
Polymers, Biopolymers, and Complex Systems
Volume transition of nematic gels in nematogenic solvents
Kenji Urayama, Yuko Okuno, Toshio Nakao, and Shinzo Kohjiya
pp. 2903-2910
A Monte Carlo study of effects of chain stiffness and chain ends on dilute
solution behavior of polymers. I. Gyration-radius expansion factor
Hiromi Yamakawa and Takenao Yoshizaki
pp. 2911-2918
Deformation of semiflexible chains
Roland G. Winkler
pp. 2919-2928
Short chains at surfaces and interfaces: A quantitative comparison between
density-functional theories and Monte Carlo simulations
M. Mu"ller, L. G. MacDowell, and A. Yethiraj
pp. 2929-2940
A computational study of DNA separations in sparse disordered and periodic
arrays of posts
Prateek D. Patel and Eric S. G. Shaqfeh
pp. 2941-2951
Folding transition of model protein chains characterized by partition function
zeros
Jun Wang and Wei Wang
pp. 2952-2963
LETTERS TO THE EDITOR
Comments
Comment on "On the interpretation of force-extension curves of single protein
molecules" [J. Chem. Phys. 116, 7760 (2002)]
Richard M. Neumann
pp. 2964-2965
Response to "Comment on `On the interpretation of force-extension curves of
single protein molecules' " [J. Chem. Phys. 118, 2964 (2003)]
Dmitrii E. Makarov, Zhisong Wang, and Helen G. Hansma
pp. 2966-2967
Errata
Erratum: "Vibrational interactions of acetonitrile: Doubly vibrationally
resonant IR-IR-visible four-wave-mixing spectroscopy" [J. Chem. Phys. 117, 5675
(2002)]
Kyungwon Kwak, Sangyob Cha, Minhaeng Cho, and John C. Wright
p. 2968