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