The Journal of Chemical Physics, 2004, V 121, N 22, December 8 .

COMMUNICATIONS


 Rydberg–London potential for diatomic
 molecules and unbonded atom pairs
Kevin Cahill and V. Adrian Parsegian
pp. 10839-10842

 Fragile-to-strong liquid transition in 
 deeply supercooled confined water
A. Faraone, L. Liu, C.-Y. Mou, C.-W. Yen, and S.-H. Chen
pp. 10843-10846

 Atomistic simulations of biologically
 realistic transmembrane potential gradients
Jonathan N. Sachs, Paul S. Crozier,
and Thomas B. Woolf
pp. 10847-10851

ARTICLES

Theoretical Methods and Algorithms 

 Correlation energy extrapolation by intrinsic 
 scaling. III. Compact wave functions
Laimutis Bytautas and Klaus Ruedenberg
pp. 10852-10862

 Globally convergent trust-region methods
 for self-consistent field electronic structure calculations
Juliano B. Francisco, Jose Mario Martinez, 
and Leandro Martinez
pp. 10863-10878

 Variationally optimized basis orbitals
 for biological molecules
T. Ozaki and H. Kino
pp. 10879-10888

 Lower and upper bounds for the absolute
 free energy by the hypothetical scanning 
 Monte Carlo method: Application to 
 liquid argon and water
Ronald P. White and Hagai Meirovitch
pp. 10889-10904

 Correlation energy extrapolation by intrinsic
 scaling. I. Method and application to the neon atom
Laimutis Bytautas and Klaus Ruedenberg
pp. 10905-10918

 Correlation energy extrapolation by intrinsic
 scaling. II. The water and the nitrogen molecule
Laimutis Bytautas and Klaus Ruedenberg
pp. 10919-10934

 A natural linear scaling coupled-cluster method
N. Flocke and Rodney J. Bartlett
pp. 10935-10944

 Exact decoupling of the Dirac Hamiltonian.
 II. The generalized Douglas–Kroll–Hess
 transformation up to arbitrary 
Markus Reiher and Alexander Wolf
pp. 10945-10956

 First- semidefinite programming for the
 direct determination of two-electron
 reduced density matrices with application
 to many-electron atoms and molecules
David A. Mazziotti
pp. 10957-10966

 A canonical averaging in the second- 
 quantized Hamilton dynamics
Eric Heatwole and Oleg V. Prezhdo
pp. 10967-10975

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

 Methane activation by nickel cluster cations,
 Ni (n = 2–16): Reaction mechanisms and 
 thermochemistry of cluster-CHx (x = 0–3) complexes
Fuyi Liu, Xiao-Guang Zhang, 
Rohana Liyanage, and P. B. Armentrout
pp. 10976-10990

 Quantum effect on the internal proton
 transfer and structural fluctuation
 in the H cluster
Yasuhito Ohta, Koji Ohta, 
and Kenichi Kinugawa
pp. 10991-10999

 Multireference calculations of the 
 phosphorescence and photodissociation
 of chlorobenzene
Ya-Jun Liu, Petter Persson, and Sten Lunell
pp. 11000-11006

 Electronic structure, vibrational stability, 
 and predicted infrared-Raman spectra 
 of the As20, As@Ni12, and As@Ni12@As20 clusters
Tunna Baruah, Rajendra R. Zope, 
Steven L. Richardson, and Mark R. Pederson
pp. 11007-11015

 C–Cl bond fission dynamics and angular 
 momentum recoupling in the 235 nm 
 photodissociation of allyl chloride
Yi Liu and Laurie J. Butler
pp. 11016-11022

 Anchoring the potential energy 
 surface of the cyclic water trimer
Julie A. Anderson, Kelly Crager, 
Lisa Fedoroff, and Gregory S. Tschumper
pp. 11023-11029

 Action spectroscopy and temperature
 diagnostics of H by chemical probing
J. Mikosch, H. Kreckel, R. Wester, R. Plail, 
J. Glosik, D. Gerlich, D. Schwalm, and A. Wolf
pp. 11030-11037

 Isotope branching and tunneling in 
 O(3P) + HDOH + D; OD + H reactions
Renat A. Sultanov and N. Balakrishnan
pp. 11038-11044

 ArnHF van der Waals clusters revisited.
 I. New low-energy isomeric structures
 for n = 6–13
Minzhong Xu, Hao Jiang, and Zlatko Bai
pp. 11045-11052

 Distributions of angular anisotropy 
 and kinetic energy of products from the
 photodissociation of methanol at 157 nm
Shih-Huang Lee, Hsin-I. Lee, and Yuan T. Lee
pp. 11053-11059

 Three-photon absorption in 
 anthracene-porphyrin-anthracene triads:
 A quantum-chemical study
Lingyun Zhu, Xia Yang, Yuanping Yi, 
Pengfei Xuan, Zhigang Shuai, Dezhan Chen,
Egbert Zojer, Jean-Luc Bredas, 
and David Beljonne
pp. 11060-11067

 Nonadiabatic transitions in the exit 
 channel of atom-molecule collisions:
 Fine-structure branching in Na + N2
C. Figl, R. Goldstein, J. Grosser,
O. Hoffmann, and F. Rebentrost
pp. 11068-11072

 Relativistic density-functional all-electron
 calculations of interconfigurational 
 energies of lanthanide atoms
Chung-Yuan Ren
pp. 11073-11082

 HF(H2O)n clusters with an excess
 electron: Ab initio study
Srinivas Odde, Byung Jin Mhin, 
Han Myoung Lee, and Kwang S. Kim
pp. 11083-11087

 Statistical evaporation of rotating clusters.
 IV. Alignment effects in the dissociation
 of nonspherical clusters
P. Parneix and F. Calvo
pp. 11088-11097

 Short-time Fourier transform analysis
 of ab initio molecular dynamics simulation:
 Collision reaction between NH(NH3)2 and NH3
Yusuke Yamauchi, Hiromi Nakai, 
and Yoshiki Okada
pp. 11098-11103

 Density functional investigations of the
 properties and thermochemistry
 of UFn and UCln (n = 1,,6)
Enrique R. Batista, Richard L. Martin, 
and P. Jeffrey Hay
pp. 11104-11111

 Negative ion photoelectron spectroscopy
 of acridine molecular anion and its monohydrate
Shinsuke Kokubo, Naoto Ando, 
Kiichirou Koyasu, Masaaki Mitsui, 
and Atsushi Nakajima
pp. 11112-11117

 Stationary molecular wave packets 
 at nonequilibrium nuclear configurations
Bo Y. Chang, Sungyul Lee, 
and Ignacio R. Sola
pp. 11118-11128

 Bound states of the barium atom
 by the hyperspherical approach
M. A. Cebim and J. J. De Groote
pp. 11129-11135

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

 Network equilibration and first-principles liquid water
M. V. Fernandez-Serra and Emilio Artacho
pp. 11136-11144

 Polar solvation dynamics in supercritical
 fluids: A mode-coupling treatment
V. Kapko and S. A. Egorov
pp. 11145-11155

 Phase transitions and hindered rotation
 in dimethylacetylene at high pressures 
 probed by Raman spectroscopy
V. G. Baonza, O. R. Montoro, M. Taravillo,
M. Caceres, and J. Nunez
pp. 11156-11162

 Friction and diffusion of a Brownian
 particle in a mesoscopic solvent
Song Hi Lee and Raymond Kapral
pp. 11163-11169

 Dynamics of glass-forming liquids.
 IX. Structural versus dielectric r
 elaxation in monohydroxy alcohols
Li-Min Wang and Ranko Richert
pp. 11170-11176

 Thermal conductivity of solid argon at
 high pressure and high temperature: 
 A molecular dynamics study
Konstantin V. Tretiakov and 
Sandro Scandolo
pp. 11177-11182

 Stability of smectic phases in the 
 Gay–Berne model
Enrique de Miguel, Elvira Martin del Rio, 
and Felipe J. Blas
pp. 11183-11194

 Resonance Raman analysis of 
 nonlinear solvent dynamics: Betaine-30 in ethanol
Xihua Zhao, Jim A. Burt, and 
Jeanne L. McHale
pp. 11195-11201


 Cooperative effects, transport and
 entropy in simple liquids
Janka Petravic
pp. 11202-11207

 Thermodynamic integration at 
 constant pressure from the 
 nonlocal Einstein crystal
Mark T. Lusk
pp. 11208-11216

 Multiphonon vibrational relaxation
 in liquids: Should it lead to an
 exponential-gap law?
Ao Ma and Richard M. Stratt
pp. 11217-11226

 Monitoring structural changes
 of liquids frozen in nanopores
C. Choi, M. M. Pintar, J. Peternelj, 
and A. Krainer
pp. 11227-11231

 On the critical cluster in the
 two-dimensional Ising model: 
 Computer-assisted exact results
Vitaly A. Shneidman and Gelu M. Nita
pp. 11232-11239

 Damage induced by low-energy 
 electrons in solid films of tetrahydrofuran
S.-P. Breton, M. Michaud, C. Jaggle, 
P. Swiderek, and L. Sanche
pp. 11240-11249

 Nonperturbative vibrational energy 
 relaxation effects on vibrational line shapes
Shilong Yang, Jiushu Shao,
and Jianshu Cao
pp. 11250-11271

 Modeling nonionic aqueous solutions:
 The acetone-water mixture
Aurlien Perera and Franjo Sokoli
pp. 11272-11282

Surfaces, Interfaces, and Materials 

 Diffusion in the presence of periodically
 spaced permeable membranes
Olga K. Dudko, Alexander M. Berezhkovskii,
and George H. Weiss
pp. 11283-11288

 Vibrational and electronic excitations of H2O 
 on thymine films induced by low-energy electrons
W. Cho, M. Michaud, and L. Sanche
pp. 11289-11295

 Structural transformation of molecular
 nitrogen to a single-bonded atomic 
 state at high pressures
M. I. Eremets, A. G. Gavriliuk, 
N. R. Serebryanaya, I. A. Trojan, 
D. A. Dzivenko, R. Boehler, H. K. Mao, 
and R. J. Hemley
pp. 11296-11300

 Inhibition of CO oxidation on RuO2(110)
 by adsorbed H2O molecules
U. A. Paulus, Y. Wang, S. H. Kim, P. Geng,
J. Wintterlin, K. Jacobi, and G. Ertl
pp. 11301-11308

 Polymorphic transformation of dense 
 ZnO nanoparticles: Implications for 
 chair/boat-type Peierls distortions 
 of AB semiconductor
Shuei-Yuan Chen, Pouyan Shen, 
and Jianzhong Jiang
pp. 11309-11313

 Short chains at solid surfaces:
 Wetting transition from a density 
 functional approach
P. Bryk and S. Sokoowski
pp. 11314-11321

 Structure and dynamics in a
 monolayer of dipolar spheres
Peter D. Duncan and Philip J. Camp
pp. 11322-11331

 A realistic kinetic Monte Carlo simulation
 of the faceting of a Pt(110) surface 
 under reaction conditions
M. I. Monine, L. M. Pismen, and R. Imbihl
pp. 11332-11344

 Activation of tubulin assembly into 
 microtubules upon a series of 
 repeated femtosecond laser impulses
Alexander A. Tulub and Vasily E. Stefanov
pp. 11345-11350

 In situ x-ray photoelectron spectroscopic
 and density-functional studies of Si 
 atoms adsorbed on a C60 film
Jun Onoe, Aiko Nakao, and Toshiki Hara
pp. 11351-11357

 Lifetime of an emitting dipole near various
 types of interfaces including magnetic 
 and negative refractive materials
Raphael Ruppin and Olivier J. F. Martin
pp. 11358-11361

 Polydisperse hard spheres at a hard wall
Matteo Buzzacchi, Ignacio Pagonabarraga, 
and Nigel B. Wilding
pp. 11362-11373

 Diffusion-limited transport of I through 
 nanoporous TiO2-polymer gel networks
M. Durr, G. Kron, U. Rau, J. H. Werner, 
A. Yasuda, and G. Nelles
pp. 11374-11378

 Reactive scattering of H2 from Cu(100): 
 Six-dimensional quantum dynamics 
 results for reaction and scattering 
 obtained with a new, accurately fitted 
 potential-energy surface
M. F. Somers, R. A. Olsen, H. F. Busnengo,
E. J. Baerends, and G. J. Kroes
pp. 11379-11387

 Corrugation energy for octane on Cu(111)
L. W. Bruch
pp. 11388-11389

 Boundary homogenization for trapping
 by patchy surfaces
Alexander M. Berezhkovskii, 
Yurii A. Makhnovskii, Michael I. Monine, 
Vladimir Yu. Zitserman, and 
Stanislav Y. Shvartsman
pp. 11390-11394

 Interfacial properties of Lennard-Jones
 chains by direct simulation and 
 density gradient theory
Daniel Duque, Josep C. Pamies, 
and Lourdes F. Vega
pp. 11395-11401

 Transitory response of confined
 polymer films subjected to oscillatory shear
Arlette R. C. Baljon
pp. 11402-11407

Polymers, Biopolymers, and Complex Systems 

 Effect of end-group sticking energy on
 the properties of polymer brushes: 
 Comparing experiment and theory
S. Titmuss, W. H. Briscoe, I. E. Dunlop, 
G. Sakellariou, N. Hadjichristidis, and J. Klein
pp. 11408-11419

 Spatially adaptive lattice coarse-grained
 Monte Carlo simulations for diffusion 
 of interacting molecules
Abhijit Chatterjee, Dionisios G. Vlachos, 
and Markos A. Katsoulakis
pp. 11420-11431

 Integral equation theory for athermal
 solutions of linear polymers
Avik P. Chatterjee
pp. 11432-11439

 Theoretical model of interfacial
 polymerization
Victor V. Yashin and Anna C. Balazs
pp. 11440-11454

 Hydrodynamics and microphase ing
 in block copolymers: Are hydrodynamics
 required for ed phases with periodicity 
 in more than one dimension?
Mark A. Horsch, Zhenli Zhang, 
Christopher R. Iacovella, and
Sharon C. Glotzer
pp. 11455-11462

 Liquid crystalline behavior of a 
 semifluorinated oligomer
Fernando A. Escobedo and Zhong Chen
pp. 11463-11473

 Dynamic light scattering study of the 
 dynamics of a gelled polymeric micellar system
V. Castelletto, I. W. Hamley, and T. A. Waigh
pp. 11474-11480

 Elastic behavior of adsorbed polymer chains
Jin Chen, Linxi Zhang, and Jun Cheng
pp. 11481-11488

 Temperature-dependent micellar 
 structures in poly(styrene-b-isoprene) 
 diblock copolymer solutions near the 
 critical micelle temperature
Joona Bang, Karthik Viswanathan, 
Timothy P. Lodge, Moon Jeong Park, 
and Kookheon Char
pp. 11489-11500

LETTERS TO THE EDITOR


Notes 

 Buffering the entropic cost of 
 hydrophobic collapse in protein chains
Ariel Fernandez
pp. 11501-11502

Comments 

 Comment on: "Disentangling density
 and temperature effects in the viscous
 slowing down of glass forming liquids"
 [J. Chem. Phys. 120, 6135 (2004)]
C. M. Roland and R. Casalini
pp. 11503-11504

 Response to: "Comment on `Disentangling
 density and temperature effects in the
 viscous slowing down of glassforming
 liquids' " [J. Chem. Phys. 121, 11503 (2004)]
Gilles Tarjus, S. Mossa, and C. Alba-Simionesco
pp. 11505-11506

Errata 

 Erratum: "Comparative assessment of 
 a new nonempirical density functional: 
 Molecules and hydrogen-bonded complexes" 
 [J. Chem. Phys. 119, 12129 (2003)]
Viktor N. Staroverov, Gustavo E. Scuseria,
Jianmin Tao, and John P. Perdew
p. 11507

 Erratum: Fictive temperature, cooling rate,
 and viscosity of glasses [J. Chem. Phys. 120, 8053 (2004)]
Yuanzheng Yue, Renate von der Ohe,
and Soren Lund Jensen
p. 11508