The Journal of Chemical Physics, 2004, V 120, N 20, 22 May.

COMMUNICATIONS


TE Optimal control of ultrafast selection
AU K.Yokoyama, Y.Teranishi, Y.Toya, T.Shirai, Y.Fukuda, M.Aoyama,
   Y.Akahane, N.Inoue, H.Ueda, K.Yamakawa, A.Yokoyama, H.Yamada,
   A.Yabushita, and A.Sugita
PP 9446-9449

TE Chaperoned alchemical free energy simulations: A general method
   for QM, MM, and QM/MM potentials
AU Wei Yang, Ryan Bitetti-Putzer, and Martin Karplus
PP 9450-9453

	ARTICLES

Theoretical Methods and Algorithms

TE Unified treatment of multicenter integrals of integer and
   noninteger u Yukawa-type screened Coulomb type potentials and
   their derivatives over Slater orbitals
AU I.I.Guseinov
PP 9454-9457

TE An efficient method for constructing nonorthogonal localized
   molecular orbitals
AU Huasheng Feng, Jiang Bian, Lemin Li, and Weitao Yang
PP 9458-9466

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

TE A diradical mechanism for the addition of F_{2} to ethene: A
   density functional theory study
AU Bing-wu Wang, Leong Chan, S.P.Chan, Zhi-da Chen, and Zhi-feng Liu
PP 9467-9472

TE Comparison of density functionals for energy and structural
   differences between the
   high-[^{5}T_{2g}:(t_{2g})^{4}(e_{g})^{2}] and
   low-[^{1}A_{1g}:(t_{2g})^{6}(e_{g})^{0}] spin states of the
   hexaquoferrous cation [Fe(H_{2}O)_{6}]^{2+}
AU Antony Fouqueau, Sebastien Mer, Mark E.Casida,
   Latevi Max Lawson Daku, Andreas Hauser, Tsonka Mineva, and
   Frank Neese
PP 9473-9486

TE Vibrational predissociation in the HCl dimer
AU G.W.M.Vissers, L.Oudejans, R.E.Miller, G.C.Groenenboom, and
   A.van der Avoird
PP 9487-9498

TE Use of the ultraviolet absorption spectrum of CF_{2} to
   determine the spatially resolved absolute CF_{2} density,
   rotational temperature, and vibrational distribution in a plasma
   etching reactor
AU Nicolas Bulcourt, Jean-Paul Booth, Eric A.Hudson, Jorge Luque,
   Daniel K.W.Mok, Edmond P.Lee, Foo-Tim Chau, and John M.Dyke
PP 9499-9508

TE Product angular distributions in dissociative recombination
AU Steven L.Guberman
PP 9509-9513

TE Structure of hydrated clusters of tetrahydroisoquinoline
   [THIQ-(H_{2}O)_{n=1,3}] investigated by jet spectroscopy
AU Nikhil Guchhait, Sudip Banerjee, Avijit Chakraborty,
   Debnarayan Nath, Ganpathi Patwari Naresh, and Mihir Chowdhury
PP 9514-9523

TE Dissociation chemistry of hydrogen halides in water
AU Srinivas Odde, Byung Jin Mhin, Sik Lee, Han Myoung Lee, and
   Kwang S.Kim
PP 9524-9535

TE The diazocarbene (CNN) molecule: Characterization of the
   X~ ^{3}Sigma^{-} and A~ ^{3}Pi electronic states
AU Yukio Yamaguchi and Henry F.Schaefer III
PP 9536-9546

TE Mass spectrometry study of the fragmentation of valence and
   core-shell (Cl 2p) excited CHCl_{3} and CDCl_{3} molecules
AU A.F.Lago, A.C.F.Santos, and G.G.B.de Souza
PP 9547-9555

TE Calculation of the fourth-rank molecular hypermagnetizability of
   some small molecules
AU G.I.Pagola, M.C.Caputo, M.B.Ferraro, and P.Lazzeretti
PP 9556-9560

TE Single-photon vacuum-ultraviolet laser-pulsed-field
   ionization-photoelectron studies of trans- and
   cis-1-bromopropenes
AU H.K.Woo, P.Wang, K.-C.Lau, X.Xing, and C.Y.Ng
PP 9561-9570

TE Crossed beam studies of the reactions of atomic oxygen in the
   ground ^{3}P and first electronically excited ^{1}D states with
   hydrogen sulfide
AU Nadia Balucani, Domenico Stranges, Piergiorgio Casavecchia, and
   Gian Gualberto Volpi
PP 9571-9582

TE Converged quantum calculations of HO_{2} bound states and
   resonances for J=6 and 10
AU Hong Zhang and Sean C.Smith
PP 9583-9593

TE Adsorption energies of molecular oxygen on Au clusters
AU Xunlei Ding, Zhenyu Li, Jinlong Yang, J.G.Hou, and Qingshi Zhu
PP 9594-9600

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

TE Photoinduced electron transfer and geminate recombination for
   photoexcited acceptors in a pure donor solvent
AU V.O.Saik, A.A.Goun, and M.D.Fayer
PP 9601-9611

TE An ice phase of lowest thermal conductivity
AU Ove Andersson, G.P.Johari, and H.Suga
PP 9612-9617

TE Fluorescence quenching by reversible excimer formation: Kinetics
   and yield predictions for a classical potential
   association-dissociation model
AU Wolfgang Naumann
PP 9618-9623

TE Selective excitation in spin systems with homogeneous broadening
AU B.M.Fung and Vladimir L.Ermakov
PP 9624-9629

TE Low temperature extension of the generalized Zusman phase space
   equations for electron transfer
AU Ming-Liang Zhang, Shesheng Zhang, and Eli Pollak
PP 9630-9637

TE Glass structure and ion dynamics of lead-cadmium fluorgermanate
   glasses
AU C.C.Tambelli, J.P.Donoso, C.J.Magon, L.A.Bueno, Y.Messaddeq,
   S.J.L.Ribeiro, L.F.C.de Oliveira, and I.Kosacki
PP 9638-9647

TE Relaxation of the electrical double layer after an electron
   transfer approached by Brownian dynamics simulation
AU F.Gruen, M.Jardat, P.Turq, and C.Amatore
PP 9648-9655

TE Conformational kinetics of disaccharides in aqueous solutions
AU R.Hagen and U.Kaatze
PP 9656-9664

TE Development of an improved four-site water model for
   biomolecular simulations: TIP4P-Ew
AU Hans W.Horn, William C.Swope, Jed W.Pitera, Jeffry D.Madura,
   Thomas J.Dick, Greg L.Hura, and Teresa Head-Gordon
PP 9665-9678

TE Calculations of helical twisting powers from intermolecular
   torques
AU David J.Earl and Mark R.Wilson
PP 9679-9683

TE On the premelting features in sodium clusters
AU F.Calvo and F.Spiegelman
PP 9684-9689

TE Control of Turing pattern by weak spatial perturbation
AU Qian Shu Li and Lin Ji
PP 9690-9693

TE Ab initio molecular-dynamics study of supercritical carbon
   dioxide
AU Moumita Saharay and Sundaram Balasubramanian
PP 9694-9702

Surfaces, Interfaces, and Materials

TE Solvation force, structure and thermodynamics of fluids confined
   in geometrically rough pores
AU Chandana Ghatak and K.G.Ayappa
PP 9703-9714

TE The characteristic curve and site-selective laser excitation of
   local relaxation in glass
AU J.Canning
PP 9715-9719

TE Thickness-dependent ordering of water layers at the NaCl(100)
   surface
AU J.Arsic, D.M.Kaminski, N.Radenovic, P.Poodt, W.S.Graswinckel,
   H.M.Cuppen, and E.Vlieg
PP 9720-9724

TE A first-principles study on quasi-1D alkali metal chains within
   zeolite channels
AU Zhenyu Li, Jinlong Yang, J.G.Hou, and Qingshi Zhu
PP 9725-9728

TE The hydrophobic effect: Molecular dynamics simulations of water
   confined between extended hydrophobic and hydrophilic surfaces
AU Morten O.Jensen, Ole G.Mouritsen, and Guenther H.Peters
PP 9729-9744

TE Adsorption of 3-pyrroline on Si(100) from first principles
AU Aldo H.Romero, Carlo Sbraccia, and Pier Luigi Silvestrelli
PP 9745-9751

TE On the closure conjectures for the Gibbsian approximation model
   of a binary droplet
AU Y.S.Djikaev, Ismo Napari, and Ari Laaksonen
PP 9752-9762

TE Photoluminescence studies of oligothiophene self-assembled
   monolayers at low excitation energy
AU E.Mishina, T.Tamura, H.Sakaguchi, L.Kulyuk, and S.Nakabayashi
PP 9763-9768

TE Application of density functional theory to capillary phenomena
   in cylindrical mesopores with radial and longitudinal density
   distributions
AU E.A.Ustinov and D.D.Do
PP 9769-9781

TE A new correlation effect in the Helmholtz and surface potentials
   of the electrical double layer
AU Enrique Gonzalez-Tovar, Felipe Jimenez-Angeles, Rene Messina,
   and Marcelo Lozada-Cassou
PP 9782-9792

TE Density-functional study of the cycloaddition of acrylonitrile
   on the Si(100) surface
AU M.Cobian, V.Ilakovac, S.Carniato, N.Capron, G.Boureau,
   R.Hirschl, and J.Hafner
PP 9793-9799

TE Kinetics of phase transformation on a Bethe lattice in the
   presence of spin exchange
AU Gersh O.Berim and Eli Ruckenstein
PP 9800-9808

TE Nuclear magnetic resonance study of the vapor contribution to
   diffusion in silica glasses with micrometer pores partially
   filled with liquid cyclohexane or water
AU Ioan Ardelean, German Farrher, Carlos Mattea, and Rainer Kimmich
PP 9809-9816

Polymers, Biopolymers, and Complex Systems

TE Flexible polyelectrolyte simulations at the Poisson-Boltzmann
   level: A comparison of the kink-jump and multigrid
   configurational-bias Monte Carlo methods
AU Stefan Tsonchev, Rob D.Coalson, Anping Liu, and Thomas L.Beck
PP 9817-9821

TE Thermodynamic properties and aggregate formation of
   surfactant-like molecules from theory and simulation
AU Carmelo Herdes, Josep C.Pamies, Rosa M.Marcos, and Lourdes F.Vega
PP 9822-9830

TE Concentration fluctuation effects on the phase behavior of
   compressible diblock copolymers
AU Junhan Cho
PP 9831-9840

TE Combined Monte Carlo and molecular dynamics simulation of
   hydrated 18:0 sphingomyelin-cholesterol lipid bilayers
AU George A.Khelashvili and H.L.Scott
PP 9841-9847

TE Brownian dynamics simulations of needle chain and nugget chain
   polymer models-rigid constraint conditions versus infinitely
   stiff springs
AU Hans Magne Adland and Arne Mikkelsen
PP 9848-9858

TE Phase behavior of aqueous solutions containing dipolar proteins
   from second-order perturbation theory
AU F.W.Tavares, D.Bratko, A.Striolo, H.W.Blanch, and J.M.Prausnitz
PP 9859-9869

TE Correlation of femtosecond wave packets and fluorescence
   interference in a conjugated polymer: Towards the measurement of
   site homogeneous dephasing
AU F.Milota, J.Sperling, V.Szoecs, A.Tortschanoff, and H.F.Kauffmann
PP 9870-9885

	LETTERS TO THE EDITOR

Comments

TE Comment on "An exact quantum Monte Carlo calculation of the
   helium-helium intermolecular potential" [J. Chem. Phys., v.115,
   4546 (2001)]
AU James B.Anderson
PP 9886-9887