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