The Journal of Chemical Physics, 2003, V 118, N 7, February 15.
COMMUNICATIONS
Relativistic, nearly basis-set-limit nuclear magnetic shielding constants of
the rare gases He-Rn: A way to absolute nuclear magnetic resonance shielding
scales
Juha Vaara and Pekka Pyykko"
pp. 2973-2976
ARTICLES
Theoretical Methods and Algorithms
Appropriate methods to combine forward and reverse free-energy perturbation
averages
Nandou Lu, Jayant K. Singh, and David A. Kofke
pp. 2977-2984
A Lagrangian, integral-density direct formulation and implementation of the
analytic CCSD and CCSD(T) gradients
Kasper Hald, Asger Halkier, Poul J?rgensen, Sonia Coriani, Christof Ha"ttig,
and Trygve Helgaker
pp. 2985-2998
Quantum path minimization: An efficient method for global optimization
Pu Liu and B. J. Berne
pp. 2999-3005
Local treatment of electron excitations in the EOM-CCSD method
Tatiana Korona and Hans-Joachim Werner
pp. 3006-3019
New optimization method for intermolecular potentials: Optimization of a new
anisotropic united atoms potential for olefins: Prediction of equilibrium
properties
Emeric Bourasseau, Mehalia Haboudou, Anne Boutin, Alain H. Fuchs, and Philippe
Ungerer
pp. 3020-3034
Basis set and correlation dependent extrapolation of correlation energy
Soon Bum Huh and Jae Shin Lee
pp. 3035-3042
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Energy relaxation and quenching processes of doped rare-gas clusters with a
shell-like geometric structure
T. Laarmann, K. von Haeften, H. Wabnitz, and T. Mo"ller
pp. 3043-3051
A survey of ab initio conical intersections for the H + H2 system
Ga'bor Hala'sz, A'gnes Vibo'k, Alexander M. Mebel, and Michael Baer
pp. 3052-3064
Time-resolved x-ray Raman spectroscopy of photoexcited polydiacetylene
oligomer: A simulation study
Satoshi Tanaka, Sergei Volkov, and Shaul Mukamel
pp. 3065-3078
Variational calculations of excited states with zero total angular momentum
(vibrational spectrum) of H2 without use of the Born-Oppenheimer approximation
Sergiy Bubin and Ludwik Adamowicz
pp. 3079-3082
Photodissociation of bromoform cation at 308, 355, and 610 nm by means of time-
of-flight mass spectroscopy and ion velocity imaging
Jianhua Huang, Dadong Xu, Joseph S. Francisco, and William M. Jackson
pp. 3083-3089
Kinetic-energy release in Coulomb explosion of metastable C3H
[52+]
K. Gluch, J. Fedor, S. Matt-Leubner, O. Echt, A. Stamatovic, M. Probst,
P. Scheier, and T. D. Ma"rk
pp. 3090-3095
A semiclassical study of the effects of rotation on the unimolecular
dissociation of HN2 and DN2
Yin Guo and Donald L. Thompson
pp. 3096-3101
Direct Monte Carlo simulation of chemical reaction systems: Prediction of
ultrafast detonations
James B. Anderson and Lyle N. Long
pp. 3102-3110
Quantum reactive scattering calculations of cross sections and rate constants
for the N(2D) + O2(X 3 [Sigma] [g-] ) [-->] O(3P) + NO(X 2
[Pi] ) reaction
Irene Miquel, Miguel Gonza'lez, R. Sayo's, Gabriel G. Balint-Kurti,
Stephen K. Gray, and Evelyn M. Goldfield
pp. 3111-3123
Energy dependence of the Penning ionization electron spectrum of Ne*(3s 3P2,0)
+ Ar
Brian A. Jacobs, Wesley A. Rice, and P. E. Siska
pp. 3124-3130
Second-order quadrupole-shielding effects in magic-angle spinning solid-state
nuclear magnetic resonance
Sungsool Wi, Sharon E. Ashbrook, Stephen Wimperis, and Lucio Frydman
pp. 3131-3140
PDF (155 kB)
Two-channel vibrational relaxation of H2 by He: A bridge between the Landau-
Teller and Bethe-Wigner limits
E. I. Dashevskaya, J. A. Kunc, E. E. Nikitin, and I. Oref
pp. 3141-3147
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Superhyperfine interactions in inhomogeneously broadened paramagnetic centers
observed via a hole-burned free induction decay
S. C. Drew, J. R. Pilbrow, P. J. Newman, and D. R. MacFarlane
pp. 3148-3153
Experimental and theoretical aspects of proton transfer in 3-methyl-6-hydroxy-
m-phthalic acid
A. Mandal, S. Mitra, D. Banerjee, S. P. Bhattacharyya, and S. Mukherjee
pp. 3154-3160
Continuum predictions from molecular dynamics simulations: Shock waves
Seth Root, Robert J. Hardy, and David R. Swanson
pp. 3161-3165
Kinetics of heterogeneous nucleation for low mean cluster populations
Jayesh S. Bhatt and Ian J. Ford
pp. 3166-3176
Pressure and temperature dependence of structural relaxation in diglycidylether
of bisphenol A
M. Paluch, C. M. Roland, J. Gapinski, and A. Patkowski
pp. 3177-3186
Multiphoton intrapulse interference. II. Control of two- and three-photon laser
induced fluorescence with shaped pulses
Vadim V. Lozovoy, Igor Pastirk, Katherine A. Walowicz, and Marcos Dantus
pp. 3187-3196
Temperature induced changes on the structure and the dynamics of the
"tetrahedral" glasses and melts of ZnCl2 and ZnBr2
S. N. Yannopoulos, A. G. Kalampounias, A. Chrissanthopoulos, and G. N.
Papatheodorou
pp. 3197-3214
Ethylene glycol dimers in the liquid phase: A study by x-ray and neutron
diffraction
Imre Bako', Tamas Gro'sz, Ga'bor Pa'linka's, and Marie Claire Bellissent-Funel
pp. 3215-3221
Study of photoisomerization of azo dyes in liquid crystals
D. Statman and I. Ja'nossy
pp. 3222-3232
No "delayed" muonium-formation in organic liquids
David C. Walker, Stefan Karolczak, Gerald B. Porter, and Hugh A. Gillis
pp. 3233-3236
Surfaces, Interfaces, and Materials
On the mechanism of transient bleaching of the optical absorption of
ferrofluids and dyed liquids
B. Hoffmann, W. Ko"hler, and M. Krekhova
pp. 3237-3242
Nuclear magnetic resonance dephasing effects in a spherical pore with a
magnetic dipolar field
R. M. E. Valckenborg, H. P. Huinink, and K. Kopinga
pp. 3243-3251
Polymer adsorption on nanoheterogeneous surfaces: Impact of size and density
of heterogeneous sites
Kyoung-Yong Chun, Yu-Wen Huang, and Vinay K. Gupta
pp. 3252-3257
Comparison and evaluation of several models for fitting the frequency response
of dispersive systems
J. Ross Macdonald
pp. 3258-3267
Density functional calculations of hydrogen adsorption on palladium-silver
alloy surfaces
O. M. L?vvik and R. A. Olsen
pp. 3268-3276
Temperature dependence of luminescent spectra and dynamics in nanocrystalline
Y2O3:Eu3 +
Hongshang Peng, Hongwei Song, Baojiu Chen, Jiwei Wang, Shaozhe Lu, Xianggui
Kong, and Jiahua Zhang
pp. 3277-3282
Rectification of laser-induced electronic transport through molecules
Jo"rg Lehmann, Sigmund Kohler, Peter Ha"nggi, and Abraham Nitzan
pp. 3283-3293
Precursor states of atomic hydrogen on the Si(100)-(2?1) surface
E. S. Tok, J. R. Engstrom, and H. Chuan Kang
pp. 3294-3299
Electron-phonon coupling in negatively charged cubane and octasilacubane
Takashi Kato and Tokio Yamabe
pp. 3300-3311
CO oxidation on thin Pt crystals: Temperature slaving and the derivation of
lumped models
Jaime Cisternas, Philip Holmes, Ioannis G. Kevrekidis, and Xiujiang Li
pp. 3312-3328
Effect of compressed CO2 on the size and stability of reverse micelles: Small-
angle x-ray scattering and phase behavior study
Jianling Zhang, Buxing Han, Juncheng Liu, Xiaogang Zhang, Guanying Yang, Jun He,
Zhimin Liu, Tao Jiang, Jun Wang, and Baozhong Dong
pp. 3329-3333
The dynamics of the dissociative adsorption of methane on Pt(533)
Adam T. Gee, Brian E. Hayden, Claire Mormiche, Aart W. Kleyn, and Bernd
Riedmu"ller
pp. 3334-3341
Polymers, Biopolymers, and Complex Systems
Investigation of the folding profiles of evolutionarily selected model proteins
Erik Nelson and Nick Grishin
pp. 3342-3349
Phase behavior and concentration fluctuations in suspensions of hard spheres
and nearly ideal polymers
S. A. Shah, Y. L. Chen, K. S. Schweizer, and C. F. Zukoski
pp. 3350-3361
On the bulk modulus of the cell model of charged macromolecules suspensions
Gabriel Te'llez and Emmanuel Trizac
pp. 3362-3367
Air shear driven flow of thin perfluoropolyether polymer films
Michael A. Scarpulla, C. Mathew Mate, and Malika D. Carter
pp. 3368-3375
Rotational diffusion of two-segmented macromolecules with a ball-socket joint:
A kinetic theory approach
Hans Magne A*dland and Arne Mikkelsen
pp. 3376-3391
Chain length dependence of the state diagram of a single stiff-chain
macromolecule: Theory and Monte Carlo simulation
M. R. Stukan, V. A. Ivanov, A. Yu. Grosberg, W. Paul, and K. Binder
pp. 3392-3400
Calculation of the dielectric permittivity profile for a nonuniform system:
Application to a lipid bilayer simulation
Harry A. Stern and Scott E. Feller
pp. 3401-3412
Master equation approach to finding the rate-limiting steps in biopolymer
folding
Wenbing Zhang and Shi-Jie Chen
pp. 3413-3420
Dynamics of poly(ethylene oxide) in nanoscale confinements: A computer
simulations perspective
V. Kuppa and E. Manias
pp. 3421-3429
An analysis of poly(lactic acid) with varying regio regularity
Shuhui Kang, Guangzhao Zhang, Kaoru Aou, Shaw Ling Hsu, Howard D. Stidham, and Xiaozhen Yang
pp. 3430-3436
LETTERS TO THE EDITOR
Notes
Higher accuracy quantum Monte Carlo calculations of the barrier for the H + H2
reaction
Kevin E. Riley and James B. Anderson
pp. 3437-3438
Comments
Comment on "Does lattice vibration drive diffusion in zeolites?" [J. Chem.
Phys. 114, 3776 (2001)]
Giuseppe B. Suffritti, Pierfranco Demontis, and Giovanni Ciccotti
pp. 3439-3440
Response to "Comment on `Does lattice vibration drive diffusion in zeolites?' "
[J. Chem. Phys. 114, 3776 (2001)]
Dmitry I. Kopelevich and Hsueh-Chia Chang
pp. 3441-3442