The Journal of Chemical Physics, 2004, V 121, N 10, 8 September.
Molecular description of the collapse
of hydrophobic polymer chains in water
Lucian Livadaru and Andriy Kovalenko
pp. 4449-4452
Rate constants from the reaction
path Hamiltonian. I. Reactive flux
simulations for dynamically
correct rates
Baron Peters, Alexis T. Bell,
and Arup Chakraborty
pp. 4453-4460
Rate constants from the reaction
path Hamiltonian. II. Nonseparable
semiclassical transition state theory
Baron Peters, Alexis T. Bell,
and Arup Chakraborty
pp. 4461-4466
Accurate and highly efficient
calculation of the highly excited
pure OH stretching resonances of
O(1D)HCl, using a combination of methods
Wensheng Bian and Bill Poirier
pp. 4467-4478
An explicitly correlated second
Moller-Plesset theory using a
frozen Gaussian geminal
Andrew J. May and Frederick R. Manby
pp. 4479-4485
Unbiased expectation values from
diffusion quantum Monte Carlo
simulations with a fixed number of walkers
Ivana Bosa and Stuart M. Rothstein
pp. 4486-4493
Local properties of quantum chemical
systems: The LoProp approach
Laura Gagliardi, Roland Lindh,
and Gunnar Karlstrom
pp. 4494-4500
Reconciling semiclassical and
Bohmian mechanics. I. Stationary states
Bill Poirier
pp. 4501-4515
Mechanism analysis of controlled
quantum dynamics in the coordinate
representation
Richard W. Sharp and Herschel Rabitz
pp. 4516-4527
Gaussian-type function set without
prolapse 1H through 83Bi for the
Dirac-Fock-Roothaan equation
Hiroshi Tatewaki and Yoshihiro Watanabe
pp. 4528-4533
Altered inertial response of generic
degrees of freedom
Simone Melchionna
pp. 4534-4539
Selective hyperfine excitation of N2H+
by He: Potential energy surface,
cross sections, and propensity rules
F. Daniel, M.-L. Dubernet, and Markus Meuwly
pp. 4540-4549
Femtosecond pump-probe spectroscopy
of I2 in a dense rare gas environment:
A mixed quantum/classical study of
vibrational decoherence
C. Meier and J. A. Beswick
pp. 4550-4558
Electron scattering from tetrafluoroethylene
R. Panajotovic, M. Jelisavcic, R. Kajita,
T. Tanaka, M. Kitajima, H. Cho, H. Tanaka,
and S. J. Buckman
pp. 4559-4569
Analysis of two intramolecular proton
transfer processes in terms
of the reaction force
Alejandro Toro-Labbe, Soledad Gutierrez-Oliva,
Monica C. Concha, Jane S. Murray,
and Peter Politzer
pp. 4570-4576
Polarization spectroscopy of gaseous
tropolone in a strong electric field
Chengyin Wu, Yonggang He, and Wei Kong
pp. 4577-4584
Theoretical study of excitations in furan:
Spectra and molecular dynamics
E. V. Gromov, A. B. Trofimov,
N. M. Vitkovskaya, H. Koppel, J. Schirmer,
H.-D. Meyer, and L. S. Cederbaum
pp. 4585-4598
Accurate intermolecular ground state
potential of the Ne-HCl van der Waals complex
Jose Luis Cagide Fajin, Javier Lopez Cacheiro,
and Berta Fernandez
pp. 4599-4604
Direct versus resonances mediated F+OH
collisions on a new 3A potential energy surface
Susana Gomez-Carrasco, Lola Gonzalez-Sanchez,
Alfredo Aguado, Octavio Roncero,
Jose M. Alvarino, M. Luz Hernandez,
and Miguel Paniagua
pp. 4605-4618
Electronic photodissociation spectroscopy
of Au·Xe (n = 7-11) versus time-dependent
density functional theory prediction
Stefan Gilb, Kerstin Jacobsen, Detlef Schooss,
Fillip Furche, Reinhart Ahlrichs,
and Manfred M. Kappes
pp. 4619-4627
Between geometry, stability, and polarizability:
Density functional theory studies of silicon
clusters Sin (n = 3-10)
Claude Pouchan, Didier Begue, and Daisy Y. Zhang
pp. 4628-4634
Ab initio calculations of stationary points
on the benzene-Ar and p-difluorobenzene-Ar
potential energy surfaces: barriers
to bound orbiting states
Rebecca J. Moulds, Mark A. Buntine,
and Warren D. Lawrance
pp. 4635-4641
Electron scattering on OH-(H2O)n
clusters (n = 0-4)
A. Svendsen, H. Bluhme, K. Seiersen,
and L. H. Andersen
pp. 4642-4649
Density functional theory study on the
bridge structure in dimeric aluminum
(III) water complexes
Qiang Miao, Qing Cao, and Shuping Bi
pp. 4650-4656
Structures, energetics, and spectra
of hydrated hydroxide anion clusters
Han Myoung Lee, P. Tarkeshwar,
and Kwang S. Kim
pp. 4657-4664
Dissolution of a base (RbOH) by water clusters
Srinivas Odde, Han Myoung Lee,
Maciej Koaski, Byuing Jin Mhin, and Kwang S. Kim
pp. 4665-4670
Rotational energy transfer in collisions
between CO(X 1+, v = 2, J = 0, 1, 4, and 6)
and He at temperatures from 294 to 15 K
David Carty, Andrew Goddard, Ian R. Sims,
and Ian W. M. Smith
pp. 4671-4683
Photodissociation dynamics of 1,2-butadiene
at 157 nm
Xiaolan Mu, I-Chung Lu, Shih-Huang Lee,
Xiuyan Wang, and Xueming Yang
pp. 4684-4690
The potential energy surface of the Ar-CO
complex obtained using high-resolution data
L. H. Coudert, I. Pak, and L. Surin
pp. 4691-4698
Structural stability and electronic state
of transition metal trimers
Z. J. Wu, H. J. Zhang, J. Meng, Z. W. Dai,
B. Han, and P. C. Jin
pp. 4699-4704
Polarization effects on the hyper-Raman
spectra of carbon tetrachloride:
A joint experimental-theoretical study
Olivier Quinet, Benoit Champagne,
and Vincent Rodriguez
pp. 4705-4710
Structure changes in glassforming
liquids upon cooling and compression
Alexander Z. Patashinski and
Mark A. Ratner
pp. 4711-4715
Mass-fractal clustering and power-law
decay of cluster size in 1-propanol
aqueous solution
M. Misawa, I. Dairoku, A. Honma,
Y. Yamada, T. Sato, K. Maruyama,
K. Mori, S. Suzuki, and T. Otomo
pp. 4716-4723
A discharge investigation of hydrogen
and deuterium atom formation, and
parahydrogen and orthodeuterium reconversion
Lester Andrews and Xuefeng Wang
pp. 4724-4729
Stark absorption spectroscopy of
indole and 3-methylindole
Erko Jalviste and Nobuhiro Ohta
pp. 4730-4739
Ab initio molecular-dynamics study
of liquid formamide
Eiji Tsuchida
pp. 4740-4746
Raman scattering study on structural
and dynamical features of noncrystalline selenium
S. N. Yannopoulos and K. S. Andrikopoulos
pp. 4747-4758
Application of time series analysis
on molecular dynamics simulations of
proteins: A study of different
conformational spaces by principal
component analysis
Burak Alakent, Pemra Doruker,
and Mehmet C. Camurdan
pp. 4759-4769
2H nuclear magnetic resonance study of
the molecular motion in cyanoadamantane.
I. Supercooled plastically crystalline phase
S. A. Lusceac, I. Roggatz, P. Medick,
J. Gmeiner, and E. A. Rossler
pp. 4770-4780
Single particle jumps in a binary L
ennard-Jones system below the glass transition
K. Vollmayr-Lee
pp. 4781-4794
Time resolved infrared absorption
studies of geminate recombination and
vibrational relaxation in OClO photochemistry
Joshua C. Bolinger, Sophia C. Hayes,
and Philip J. Reid
pp. 4795-4803
Reconstruction of the free energy
in the metastable region using the path ensemble
Armando Ticona Bustillos, Dieter W. Heermann,
and Claudette E. Cordeiro
pp. 4804-4809
Methyl rotational tunneling dynamics of
p-xylene confined in a crystalline zeolite host
Sankar Nair, Robert M. Dimeo, Dan A. Neumann,
Anthony J. Horsewill, and Michael Tsapatsis
pp. 4810-4819
Selective bonding of pyrazine to silicon(100)-2?1
surfaces: The role of nitrogen atoms
Hai Gou Huang, Jing Yan Huang, Yue Sheng Ning,
and Guo Qin Xu
pp. 4820-4825
Simulation of the mechanical unfolding of
ubiquitin: Probing different unfolding reaction
coordinates by changing the pulling geometry
Pai-Chi Li and Dmitrii E. Makarov
pp. 4826-4832
Low-energy impact of X-(H2O)n (X = Cl,I)
onto solid surface
Shin'ichi Koizumi, Hisato Yasumatsu,
Shigeki Otani, and Tamotsu Kondow
pp. 4833-4838
Vibrational dynamics of adsorbed
molecules under conditions of photodesorption:
Pump-probe SFG spectra of CO/Pt(111)
Frederic Fournier, Wanquan Zheng,
Serge Carrez, Henri Dubost, and Bernard Bourguignon
pp. 4839-4847
X-ray emission spectroscopy of (2?2)R30°CO/Ru(0001):
Comparison to c(2?2)CO/Ni(100) and c(2?2)CO/Cu(100)
A. Fohlisch, W. Wurth, M. Stichler, C. Keller,
and A. Nilsson
pp. 4848-4852
Polymer adsorption onto random planar surfaces:
Interplay of polymer and surface correlations
Alexey Polotsky, Friederike Schmid,
and Andreas Degenhard
pp. 4853-4864
Structure of short polymers at interfaces:
A combined simulation and theoretical study
Teena Goel, Chandra N. Patra, Swapan K. Ghosh,
and Tulsi Mukherjee
pp. 4865-4873
Surface ing of diskotic liquid crystals
L. Bellier-Castella, D. Caprion, and J.-P. Ryckaert
pp. 4874-4883
Trapping time statistics and efficiency of
transport of optical excitations in dendrimers
Dirk-Jan Heijs, Victor A. Malyshev,
and Jasper Knoester
pp. 4884-4892
Energy density analysis of cluster size
dependence of surface-molecule interactions:
H2, C2H2, C2H4, and CO adsorption onto
Si(100)-(2?1) surface
Hiromi Nakai, Michio Katouda,
and Yoshiumi Kawamura
pp. 4893-4900
Dual control cell reaction ensemble molecular
dynamics: A method for simulations of reactions
and adsorption in porous materials
Martin Lisal, John K. Brennan, William R. Smith,
and Flor R. Siperstein
pp. 4901-4912
Soft effective interactions between weakly
charged polyelectrolyte chains
M. Konieczny, C. N. Likos, and H. Lowen
pp. 4913-4924
Water network dynamics at the critical
moment of a peptide's -turn formation:
A molecular dynamics study
George Karvounis, Dmitry Nerukh, and Robert C. Glen
pp. 4925-4935
On the phase diagram of reentrant
condensation in polyelectrolyte-liposome
complexation
S. Sennato, F. Bordi, and C. Cametti
pp. 4936-4940
Simulation of the plastic behavior of
amorphous glassy bis-phenol-A-polycarbonate
Alessandro Fortunelli, Claudio Geloni,
and Andrea Lazzeri
pp. 4941-4950
Modeling of intramolecular reactions
of polymers: An efficient method based
on Brownian dynamics simulations
Konstantin V. Klenin and Jorg Langowski
pp. 4951-4960
A molecular dynamics simulation study
of the -relaxation in a 1,4-polybutadiene
melt as probed by the coherent
dynamic structure factor
Grant D. Smith, Dmitry Bedrov,
and Wolfgang Paul
pp. 4961-4967
A theory of polymer solutions without
the mean-field approximation in
Flory-Huggins theory
Baofu Qiao and Delu Zhao
pp. 4968-4973
Continuous polydispersity in a
self-consistent field theory for
diblock copolymers
Scott W. Sides and Glenn H. Fredrickson
pp. 4974-4986
Interactions between colloidal
particles in polymer solutions:
A density functional theory study
N. Patel and S. A. Egorov
pp. 4987-4997
Micellization behavior of star-block
copolymers in a selective solvent:
A Brownian dynamics simulation approach
June Huh, Kwang Hee Kim, Cheol-Hee Ahn,
and Won Ho Jo
pp. 4998-5004
Classical density functional study
of mixed amphiphile mesostructures
P. S. Christopher and David W. Oxtoby
pp. 5005-5011
The orientational parameters of a
dendritic liquid crystal organo-siloxane
tetrapode oligomer, determined using
polarized infrared spectroscopy
K. Merkel, A. Kocot, J. K. Vij,
G. H. Mehl, and T. Meyer
pp. 5012-5021
Erratum: "Single-ensemble nonequilibrium
path-sampling estimates of free energy
differences" [J. Chem. Phys. 120, 10876 (2004)]
F. Marty Ytreberg and Daniel M. Zuckerman
pp. 5022-5023