The Journal of Chemical Physics, 2004, V 120, N 19, 15 May.

COMMUNICATIONS

TE Anomalous mixing behavior of polyisobutylene/polypropylene
   blends: Molecular dynamics simulation study
AU Eugenio Jaramillo, David T.Wu, Gary S.Grest, and John G.Curro
PP 8883-8886

	ARTICLES

Theoretical Methods and Algorithms

TE Polarizability and optical rotation calculated from the
   approximate coupled cluster singles and doubles CC2 linear
   response theory using Cholesky decompositions
AU Thomas Bondo Pedersen, Alfredo M.J.Sanchez de Meras, and
   Henrik Koch
PP 8887-8897

TE Fluctuation theorem for nonequilibrium reactions
AU Pierre Gaspard
PP 8898-8905

TE The Fisher-Shannon information plane, an electron correlation
   tool
AU E.Romera and J.S.Dehesa
PP 8906-8912

TE Fully adaptive propagation of the quantum-classical Liouville
   equation
AU Illia Horenko, Martin Weiser, Burkhard Schmidt, and
   Christof Schuette
PP 8913-8923

TE Kinematic effects associated with molecular frames in structural
   isomerization dynamics of clusters
AU Tomohiro Yanao and Kazuo Takatsuka
PP 8924-8936

TE Semiclassical theory of electronically nonadiabatic chemical
   dynamics: Incorporation of the Zhu-Nakamura theory into the
   frozen Gaussian propagation method
AU A.Kondorskiy and H.Nakamura
PP 8937-8954

TE Determination of noncovalent interaction energies from
   electronic densities
AU Yuguang Ma and Peter Politzer
PP 8955-8959

TE Solution of quantum Langevin equation: Approximations,
   theoretical and numerical aspects
AU Dhruba Banerjee, Bidhan Chandra Bag, Suman Kumar Banik, and
   Deb Shankar Ray
PP 8960-8972

Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry

TE Lifetime and predissociation yield of ^{14}N_{2}
   b ^{1}Pi_{u}(v=1)
AU J.P.Sprengers, W.Ubachs, A.Johansson, A.L'Huillier,
   C.-G.Wahlstroem, R.Lang, B.R.Lewis, and S.T.Gibson
PP 8973-8978

TE Carbon-carbon bond cleavage in the photoionization of ethanol
   and 1-propanol clusters
AU Shang-Ting Tsai, Jyh-Chiang Jiang, Ming-Fu Lin, Yuan T.Lee, and
   Chi-Kung Ni
PP 8979-8984

TE Structures and stability of medium silicon clusters. II. Ab
   initio molecular orbital calculations of Si_{12}-Si_{20}
AU X.L.Zhu, X.C.Zeng, Y.A.Lei, and B.Pan
PP 8985-8995

TE Competition between linear and cyclic structures in monochromium
   carbide clusters CrC_{n}^{-} and CrC_{n} (n=2-8): A
   photoelectron spectroscopy and density functional study
AU Hua-Jin Zhai, Lai-Sheng Wang, P.Jena, G.L.Gutsev, and
   C.W.Bauschlicher, Jr.
PP 8996-9008

TE The influence of laser field noise on controlled quantum dynamics
AU Ignacio R.Sola and Herschel Rabitz
PP 9009-9016

TE Efficient dehalogenation of polyhalomethanes and production of
   strong acids in aqueous environments: Water-catalyzed
   O-H-insertion and HI-elimination reactions of isodiiodomethane
   (CH_{2}I-I) with water
AU Wai Ming Kwok, Cunyuan Zhao, Xiangguo Guan, Yun-Liang Li,
   Yong Du, and David Lee Phillips
PP 9017-9032

TE Infrared-induced conformational isomerization and vibrational
   relaxation dynamics in melatonin and 5-methoxy-N-acetyl
   tryptophan methyl amide
AU Brian C.Dian, Gina M.Florio, Jasper R.Clarkson, Asier Longarte,
   and Timothy S.Zwier
PP 9033-9046

TE Microwave and ab initio studies of rare gas-methane van der
   Waals complexes
AU Yaqian Liu and Wolfgang Jaeger
PP 9047-9059

TE A new expression for the direct quantum mechanical evaluation of
   the thermal rate constant
AU Dmitry M.Medvedev and Stephen K.Gray
PP 9060-9070

TE Rotational dynamics of CO solvated in small He clusters: A
   quantum Monte Carlo study
AU Paolo Cazzato, Stefano Paolini, Saverio Moroni, and
   Stefano Baroni
PP 9071-9076

TE Are insertion compounds of CH_{2}CHF and the rare gases stable?
   A computational study
AU Sean A.C.McDowell
PP 9077-9079

TE Quantum capping potentials with point charges: A simple QM/MM
   approach for the calculation of large-molecule NMR shielding
   tensors
AU Seongho Moon, Phillip A.Christiansen, and Gino A.DiLabio
PP 9080-9086

TE S(^{1}S) production following electron impact on thiophosgene
   (Cl_{2}CS)
AU W.Kedzierski, J.Borbely, J.Mutus, S.Amlin, and J.W.McConkey
PP 9087-9089

TE Kinetic theory of radio frequency quadrupole ion traps. I.
   Trapping of atomic ions in a pure atomic gas
AU Larry A.Viehland and Douglas E.Goeringer
PP 9090-9103

TE Accurate intermolecular ground state potential of the Ne-N_{2}
   van der Waals complex
AU Cristian R.Munteanu, Javier Lopez Cacheiro, and Berta Fernandez
PP 9104-9112

Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation

TE Equation of state of a seven-dimensional hard-sphere fluid.
   Percus-Yevick theory and molecular-dynamics simulations
AU Miguel Robles, Mariano Lopez de Haro, and Andres Santos
PP 9113-9122

TE Molecular alignment in a liquid induced by a nonresonant laser
   field: Molecular dynamics simulation
AU Jun Ohkubo, Tsuyoshi Kato, Hirohiko Kono, and Yuichi Fujimura
PP 9123-9132

TE Multicomponent dynamical nucleation theory and sensitivity
   analysis
AU Shawn M.Kathmann, Gregory K.Schenter, and Bruce C.Garrett
PP 9133-9141

TE Diffusion-influenced reversible geminate recombination in one
   dimension. III. Field effect on the excited-state reaction
AU Hyojoon Kim and Kook Joe Shin
PP 9142-9150

TE Molecular dynamics studies of melting and solid-state
   transitions of ammonium nitrate
AU Gustavo F.Velardez, Saman Alavi, and Donald L.Thompson
PP 9151-9159

TE Ab initio quantum dynamics with very weak van der Waals
   interactions: Structure and stability of small
   Li_{2}(^{1}Sigma_{g}^{+})-(He)_{n} clusters
AU E.Bodo, F.Sebastianelli, F.A.Gianturco, E.Yurtsever, and
   M.Yurtsever
PP 9160-9166

TE First-principle molecular dynamics of the Berry pseudorotation:
   Insights on ^{19}F NMR in SF_{4}
AU Michele Pavone, Vincenzo Barone, Ilaria Ciofini, and Carlo Adamo
PP 9167-9174

TE On the structural and transport properties of the soft sticky
   dipole and related single-point water models
AU Christopher J.Fennell and J.Daniel Gezelter
PP 9175-9184

TE A density-functional theory study of the confined soft ellipsoid
   fluid
AU David L.Cheung and Friederike Schmid
PP 9185-9191

TE Critical fluctuations near the consolute point of
   n-pentanol-nitromethane. An ultrasonic spectrometry, dynamic
   light scattering, and shear viscosity study
AU I.Iwanowski, R.Behrends, and U.Kaatze
PP 9192-9198

TE Thermally activated escape rate for the Brownian motion of a
   fixed axis rotator in a double well potential for all values of
   the dissipation
AU William T.Coffey, Yuri P.Kalmykov, and Sergey V.Titov
PP 9199-9211

TE Quantum chemical calculation of infrared spectra of acidic
   groups in chabazite in the presence of water
AU V.V.Mihaleva, R.A.van Santen, and A.P.J.Jansen
PP 9212-9221

TE Ordered binary crystal phases of Lennard-Jones mixtures
AU Julian R.Fernandez and Peter Harrowell
PP 9222-9232

Surfaces, Interfaces, and Materials

TE Dynamical behavior of one-dimensional water molecule chains in
   zeolites: Nanosecond time-scale molecular dynamics simulations
   of bikitaite
AU Pierfranco Demontis, Giovanna Stara, and Giuseppe B.Suffritti
PP 9233-9244

TE Advantages of polarized two-beam second-harmonic generation in
   precise characterization of thin films
AU Stefano Cattaneo, Elina Vuorimaa, Helge Lemmetyinen, and
   Martti Kauranen
PP 9245-9252

TE Energetics, transition states, and intrinsic reaction
   coordinates for reactions associated with O(^{3}P) processing of
   hydrocarbon materials
AU Tianying Yan, William L.Hase, and Charles Doubleday
PP 9253-9265

TE Affinity distribution functions in multicomponent heterogeneous
   adsorption. Analytical inversion of isotherms to obtain affinity
   spectra
AU Josep Lluis Garces, Francesc Mas, and Jaume Puy
PP 9266-9276

TE Two-dimensional Monte Carlo simulations of ionic and nonionic
   silane self-assembly on hydrophilic surfaces
AU Vivek Kapila, A.Marcia Almanza-Workman, Pierre A.Deymier, and
   Srini Raghavan
PP 9277-9285

TE High density gradients in the (sqrt(3)*sqrt(3))R30d-CO layer on
   Ru(0001)
AU P.Jakob
PP 9286-9296

TE Thermodynamic properties of the Cu-Au system using a
   face-centered-cubic lattice model with a renormalized potential
AU Ryoji Sahara, Hiroshi Ichikawa, Hiroshi Mizuseki, Kaoru Ohno,
   Hiroshi Kubo, and Yoshiyuki Kawazoe
PP 9297-9301

TE Ultrafast chemical interface scattering as an additional decay
   channel for nascent nonthermal electrons in small metal
   nanoparticles
AU Christophe Bauer, Jean-Pierre Abid, David Fermin, and
   Hubert H.Girault
PP 9302-9315

Polymers, Biopolymers, and Complex Systems

TE "Triplet-excited region" in polyene oligomers revisited:
   Pariser-Parr-Pople model studied with the density matrix
   renormalization group method
AU Haibo Ma, Chungen Liu, and Yuansheng Jiang
PP 9316-9320

TE "Swiss-cheese" polyelectrolyte gels as media with extremely
   inhomogeneous distribution of charged species
AU Valentina V.Vasilevskaya, Artem A.Aerov, and Alexei R.Khokhlov
PP 9321-9329

TE A Langevin dynamics study of mobile filler particles in
   phase-separating binary systems
AU Mohamed Laradji
PP 9330-9334

TE Polymer-particle mixtures: Depletion and packing effects
AU M.Doxastakis, Y-L.Chen, O.Guzman, and J.J.de Pablo
PP 9335-9342

TE Theory of counter-ion condensation on flexible polyelectrolytes:
   Adsorption mechanism
AU M.Muthukumar
PP 9343-9350

TE Diffusion and trapping in a suspension of spheres with
   simultaneous reaction in the continuous phase
AU Mark W.Vaughn
PP 9351-9358

TE Microscopic theory of rubber elasticity
AU Folusho T.Oyerokun and Kenneth S.Schweizer
PP 9359-9370

TE Influence of confinement on the vibrational density of states
   and the Boson peak in a polymer glass
AU Tushar S.Jain and Juan J.de Pablo
PP 9371-9375

TE Ab initio study of the electronic and structural properties of
   the crystalline polyethyleneimine polymer
AU Guillaume Herlem and Boris Lakard
PP 9376-9382

TE Cubatic liquid-crystalline behavior in a system of hard cuboids
AU Bettina S.John, Abraham Stroock, and Fernando A.Escobedo
PP 9383-9389

TE Reappraisal of four different approaches for finding the mean
   reaction time in the multi-trap variant of the Adam-Delbrueck
   problem
AU Jorge Martins, Eurico Melo, and K.Razi Naqvi
PP 9390-9393

TE Complexation of semiflexible chains with oppositely charged
   cylinder
AU Andrey G.Cherstvy and Roland G.Winkler
PP 9394-9400

TE Second-order nonlinear optical coefficient of
   polyphosphazene-based materials: A theoretical study
AU Denis Jacquemin, Olivier Quinet, Benoit Champagne, and
   Jean-Marie Andre
PP 9401-9409

TE On the role of block copolymer additives for calcium carbonate
   crystallization: Small angle neutron scattering investigation by
   applying contrast variation
AU Hitoshi Endo, Dietmar Schwahn, and Helmut Coelfen
PP 9410-9423

	LETTERS TO THE EDITOR

Notes

TE Electric field gradients from shifted-nucleus calculations: An
   alternative to the point charge nuclear quadrupole moment model
AU Vladimir Kelloe and Andrzej J.Sadlej
PP 9424-9426

Comments

TE Comment on "Theoretical evaluation of hydrogen storage capacity
   in pure carbon nanostructures" [J. Chem. Phys., v.119, 2376
   (2003)]
AU Hansong Cheng, Alan C.Cooper, and Guido P.Pez
PP 9427-9429

TE Response to "Comment on `Theoretical evaluation of hydrogen
   storage capacity in pure carbon nanostructures'" [J. Chem.
   Phys., v.119, 2376 (2003)]
AU Ju Li and Sidney Yip
PP 9430-9432