The Journal of Chemical Physics, 2004, V 120, N 8, February 22.


 Molecular dynamics of glucose in solution:
 A quasielastic neutron scattering study
Luis J. Smith, David L. Price, Zema Chowdhuri, 
John W. Brady, and Marie-Louise Saboungi
pp. 3527-3530

 Gas-phase reactions of organic radicals and
 diradicals with ions
Xu Zhang, Veronica M. Bierbaum, 
G. Barney Ellison, and Shuji Kato
pp. 3531-3534

 Direct determination of multipole moments of 
 Cartesian Gaussian functions in spherical polar coordinates
Cheol Ho Choi
pp. 3535-3543

 Density functional calculations of the vibronic 
 structure of electronic absorption spectra
Marc Dierksen and Stefan Grimme
pp. 3544-3554

 Perturbation expansion theory corrected 
 from basis set superposition error. I. 
 Locally projected excited orbitals and single excitations
Takeshi Nagata and Suehiro Iwata
pp. 3555-3562

 Assessing the efficiency of free energy calculation methods
David Rodriguez-Gomez, Eric Darve, and Andrew Pohorille
pp. 3563-3578

 "Spectral implementation" for creating a labeled 
 pseudo-pure state and the Bernstein–Vazirani 
 algorithm in a four-qubit nuclear magnetic 
 resonance quantum processor
Xinhua Peng, Xiwen Zhu, Ximing Fang, 
Mang Feng, Maili Liu, and Kelin Gao
pp. 3579-3585

 Army ants algorithm for rare event sampling 
 of delocalized nonadiabatic transitions by 
 trajectory surface hopping and the estimation 
 of sampling errors by the bootstrap method
Shikha Nangia, Ahren W. Jasper, 
Thomas F. Miller III, and Donald G. Truhlar
pp. 3586-3597

 Relativistic hydrodynamics of magnetic 
 and dielectric fluids in interaction with the electromagnetic field
B. U. Felderhof
pp. 3598-3603

 Determination of the proton tunneling splitting of the
 vinyl radical in the ground state by millimeter-wave 
 spectroscopy combined with supersonic jet 
 expansion and ultraviolet photolysis
Keiichi Tanaka, Masaaki Toshimitsu, 
Kensuke Harada, and Takehiko Tanaka
pp. 3604-3618

 Theoretical study of the hydrogen atom transfer 
 in the heterodimer indole–ammonia and 
 comparison with experimental results
H.-H. Ritze, H. Lippert, V. Stert, W. Radloff, and I. V. Hertel
pp. 3619-3629

 Intermolecular complexes of HArF and HKrF with CO
Sean A. C. McDowell
pp. 3630-3634

 Probe of bending motion following the 
 1s–1* excitation of N2O
M. Machida, M. Lavollee, J. Randrianjafisoa, 
G. Laurent, M. Nagoshi, K. Okada, I. Koyano, and N. Saito
pp. 3635-3641

 Properties of selected diatomics using 
 variational Monte Carlo methods
S. Datta, S. A. Alexander, and R. L. Coldwell
pp. 3642-3647

 Modeling benzene with single-site potentials from
 ab initio calculations: A step toward hybrid 
 models of complex molecules
I. Cacelli, G. Cinacchi, G. Prampolini, and A. Tani
pp. 3648-3656

 Ultrafast nonadiabatic dynamics: Quasiclassical 
 calculation of the transient photoelectron spectrum of I·(CO2)8
N. Yu, C. J. Margulis, and D. F. Coker
pp. 3657-3664

 Statisticodynamical approach of state distributions in
 the products of four-atom planar unimolecular reactions.
 I. Formal developments for conserved vibrations
Laurent Bonnet, Pascal Larregaray, and Jean-Claude Rayez
pp. 3665-3678

 Statisticodynamical approach of state distributions
 in the products of four-atom planar unimolecular 
 reactions. II. Validation and distribution shape 
 analysis in the barrier case
Laurent Bonnet, Pascal Larregaray, and Jean-Claude Rayez
pp. 3679-3687

 Critical evaluation of approximate quantum 
 decoherence rates for an electronic transition in methanol solution
Laszlo Turi and Peter J. Rossky
pp. 3688-3698

 Searching for nanostructures of the cubic mesophase 
 of liquid crystal molecules, BABH8
Makoto Yoneya, Etsushi Nishikawa, and Hiroshi Yokoyama
pp. 3699-3705

 Tunneling chemical reactions in solid parahydrogen: 
 Direct measurement of the rate constants of 
 R + H2RH + H (R = CD3,CD2H,CDH2,CH3) at 5 K
Hiromichi Hoshina, Mizuho Fushitani, 
Takamasa Momose, and Tadamasa Shida
pp. 3706-3715

 Momentum representation of the solute/bath 
 interaction in the dynamic theory of chemical 
 processes in condensed phase
M. V. Basilevsky, G. V. Davidovich, and A. I. Voronin
pp. 3716-3725

 Thermal relaxation of glycerol and propylene 
 glycol studied by photothermal spectroscopy
E. H. Bentefour, C. Glorieux, M. Chirtoc, and J. Thoen
pp. 3726-3731

 Hybrid diatomics-in-molecules-based quantum 
 mechanical/molecular mechanical approach 
 applied to the modeling of structures and spectra 
 of mixed molecular clusters Arn(HCl)m and Arn(HF)m
A. V. Bochenkova, M. A. Suhm, A. A. Granovsky, 
and A. V. Nemukhin
pp. 3732-3743

 Nonequilibrium thermodynamic description 
 of the three-phase contact line
D. Bedeaux
pp. 3744-3748

 Multicomponent nucleation: Thermodynamically 
 consistent description of the nucleation work
Dimo Kashchiev
pp. 3749-3758

 Connection between the observable and 
 centroid structural properties of a quantum fluid:  
 Application to liquid para-hydrogen
Nicholas Blinov and Pierre-Nicholas Roy
pp. 3759-3764

 Thermal conductivity of solid argon from 
 molecular dynamics simulations
Konstantin V. Tretiakov and Sandro Scandolo
pp. 3765-3769

 Determination of solvation free energies by
 adaptive expanded ensemble molecular dynamics
K. Magnus Aberg, Alexander P. Lyubartsev, 
Sven P. Jacobsson, and Aatto Laaksonen
pp. 3770-3776

 Adiabatic population transfer in a liquid: 
 Taking advantage of a decaying target state
Jiangbin Gong and Stuart A. Rice
pp. 3777-3786

 Second harmonic generation second 
 hyperpolarizability of water calculated 
 using the combined coupled cluster 
 dielectric continuum or different molecular 
 mechanics methods
Jacob Kongsted, Anders Osted, 
Kurt V. Mikkelsen, and Ove Christiansen
pp. 3787-3798

 Atomic oxygen reactions with semifluorinated 
 and n-alkanethiolate self-assembled monolayers
A. J. Wagner, G. M. Wolfe, and D. H. Fairbrother
pp. 3799-3810

 Performance of the -dependent functionals in 
 predicting the magnetic coupling of ionic 
 antiferromagnetic insulators
Ilaria Ciofini, Francesc Illas, and Carlo Adamo
pp. 3811-3816

 Phase stability of nanocarbon in one dimension:
 Nanotubes versus diamond nanowires
A. S. Barnard and I. K. Snook
pp. 3817-3821

 Elasticity of polyelectrolyte multilayer microcapsules
Valentin V. Lulevich, Denis Andrienko, and Olga I. Vinogradova
pp. 3822-3826

 Low-temperature dynamics of weakly localized 
 Frenkel excitons in dised linear chains
M. Bednarz, V. A. Malyshev, and J. Knoester
pp. 3827-3840

 Thermal expansion and impurity effects on
 lattice thermal conductivity of solid argon
Yunfei Chen, Jennifer R. Lukes, Deyu Li, 
Juekuan Yang, and Yonghua Wu
pp. 3841-3846

 Analysis of the phase transitions in alkyl-mica
 by density and pressure profiles
Hendrik Heinz, Wofgang Paul, Ulrich W. Suter,
and Kurt Binder
pp. 3847-3854

 Transport properties of nitrogen in single 
 walled carbon nanotubes
V. P. Sokhan, D. Nicholson, and N. Quirke
pp. 3855-3863

 Water formation on Pd(111) by reaction of 
 oxygen with atomic and molecular hydrogen
G. Pauer and A. Winkler
pp. 3864-3870

 Oxide-free oxygen incorporation into Ru(0001)
Raoul Blume, Horst Niehus, Horst Conrad, and Artur Bottcher
pp. 3871-3879

 Surface vibrations in alkanethiol self-assembled 
 monolayers of varying chain length
A. W. Rosenbaum, M. A. Freedman, S. B. Darling,
I. Popova, and S. J. Sibener
pp. 3880-3886

 A test of the method of images at the surface of molecular materials
A. Eilmes and R. W. Munn
pp. 3887-3892

 A polarizable continuum model for molecules at diffuse interfaces
Luca Frediani, Roberto Cammi, Stefano Corni, and Jacopo Tomasi
pp. 3893-3907

 Picosecond acoustic transmission measurements. 
 I. Transient grating generation and detection of 
 acoustic responses in thin metal films
Rebecca M. Slayton and Keith A. Nelson
pp. 3908-3918

 Picosecond acoustic transmission measurements. 
 II. Probing high frequency structural relaxation in 
 supercooled glycerol
Rebecca M. Slayton and Keith A. Nelson
pp. 3919-3930

 ive dissociation of oxygen over Al(111): 
 A nonadiabatic quantum model
Gil Katz, Ronnie Kosloff, and Yehuda Zeiri
pp. 3931-3948

 Morphology of microphase separated 
 domains in rod–coil copolymer melts
N. Yamazaki, M. Motoyama, M. Nonomura, 
and T. Ohta
pp. 3949-3956

 Computer simulation study of the global phase
 behavior of linear rigid Lennard-Jones chain 
 molecules: Comparison with flexible models
A. Galindo, C. Vega, E. Sanz, L. G. MacDowell, 
E. de Miguel, and F. J. Blas
pp. 3957-3968

 Interaction between charged anisotropic
 macromolecules: Application to rod-like polyelectrolytes
David Chapot, Lyderic Bocquet, and Emmanuel Trizac
pp. 3969-3982

 Coupled folding–binding versus docking: A lattice model study
Nitin Gupta and Anders Irback
pp. 3983-3989

 Elastic moduli of multiblock copolymers 
 in the lamellar phase
R. B. Thompson, K. O. Rasmussen, and T. Lookman
pp. 3990-3996

 Patch size effect on diffusion and incorporation 
 in dilute suspension of partially active spheres
Shih-Yuan Lu
pp. 3997-4003


 Competition between compaction of single chains 
 and bundling of multiple chains in giant DNA molecules
Toshio Iwataki, Satoru Kidoaki, Takahiro Sakaue, 
Kenichi Yoshikawa, and Sergey S. Abramchuk
pp. 4004-4011

 Static properties of end-tethered polymers in good 
 solution: A comparison between different models
T. Kreer, S. Metzger, M. Muller, K. Binder, and J. Baschnagel
pp. 4012-4023

 Growth dynamics of isotactic polypropylene single 
 crystals during isothermal crystallization from a
miscible polymeric solvent
Rujul Mehta, Wirunya Keawwattana, and Thein Kyu
pp. 4024-4031

 Diffusion-diffusion correlation and exchange 
 as a signature for local  and dynamics
P. T. Callaghan and I. Furo
pp. 4032-4038

 Linear viscoelastic analysis of formation and 
 relaxation of azobenzene polymer gratings
Marina Saphiannikova, Thomas M. Geue, 
Oliver Henneberg, Knut Morawetz, and Ullrich Pietsch
pp. 4039-4045