The Journal of Chemical Physics, 2004, V 120, N 24, 22 June.

COMMUNICATIONS

TE Low-energy electron induced restructuring of water monolayers on
   NaCl(100)
AU J.P.Toennies, F.Traeger, J.Vogt, and H.Weiss
PP 11347-11350

TE Proton transfer dynamics via high resolution spectroscopy in the
   gas phase and instanton calculations
AU Joseph R.Roscioli, David W.Pratt, Zorka Smedarchina,
   Willem Siebrand, and Antonio Fernandez-Ramos
PP 11351-11354

TE Liquids confined in wedge shaped pores: Nonuniform pressure
   induced by pore geometry
AU Luis G.Camara and Fernando Bresme
PP 11355-11358

TE Fragmentation dynamics of ionized neon trimer inside helium
   nanodroplets: A theoretical study
AU David Bonhommeau, Alexandra Viel, and Nadine Halberstadt
PP 11359-11362

TE Magic clusters MAu_{4} (M=Ti and Zr) and their dimers: How magic
   are they?
AU Tapan K.Ghanty, K.R.S.Chandrakumar, and Swapan K.Ghosh
PP 11363-11366

TE Mesoscopic chiral reshaping of the Ag(110) surface induced by
   the organic molecule PVBA
AU J.I.Pascual, J.V.Barth, G.Ceballos, G.Trimarchi, A.De Vita,
   K.Kern, and H.-P.Rust
PP 11367-11370

TE Vibronic states in single molecules: C_{60} and C_{70} on
   ultrathin Al_{2}O_{3} films
AU N.Liu, N.A.Pradhan, and W.Ho
PP 11371-11375

TE No evidence for large-scale proton ordering in Antarctic ice
   from powder neutron diffraction
AU A.D.Fortes, I.G.Wood, D.Grigoriev, M.Alfredsson, S.Kipfstuhl,
   K.S.Knight, and R.I.Smith
PP 11376-11379

	ARTICLES

Theoretical Methods and Algorithms

TE An analysis of electronic dephasing in the spin-boson model
AU Hyonseok Hwang and Peter J.Rossky
PP 11380-11385

TE Theoretical method for full ab initio calculation of
   DNA/RNA-ligand interaction energy
AU Xi H.Chen and John Z.H.Zhang
PP 11386-11391

TE Fast semiempirical calculations for nuclear magnetic resonance
   chemical shifts: A divide-and-conquer approach
AU Bing Wang, Edward N.Brothers, Arjan van der Vaart, and
   Kenneth M.Merz, Jr.
PP 11392-11400

TE An adaptive immune optimization algorithm for energy
   minimization problems
AU Xueguang Shao, Longjiu Cheng, and Wensheng Cai
PP 11401-11406

TE Calculation of indirect nuclear spin-spin coupling constants
   within the regular approximation for relativistic effects
AU Michael Filatov and Dieter Cremer
PP 11407-11422

TE An efficient atomic orbital based second-order Moller-Plesset
   gradient program
AU Svein Saebo, Jon Baker, Krzysztof Wolinski, and Peter Pulay
PP 11423-11431

TE Langevin dynamics in constant pressure extended systems
AU D.Quigley and M.I.J.Probert
PP 11432-11441

TE Quantum pathways for resonance energy transfer
AU Robert D.Jenkins, Gareth J.Daniels, and David L.Andrews
PP 11442-11448

TE Intermediate state representation approach to physical
   properties of electronically excited molecules
AU J.Schirmer and A.B.Trofimov
PP 11449-11464

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

TE The anomalous shape of the cross section for the formation of
   SF_{3}^{+} fragment ions produced by electron impact on SF_{6}
   revisited
AU S.Feil, K.Gluch, P.Scheier, K.Becker, and T.D.Maerk
PP 11465-11468

TE Characteristics and relaxation dynamics of van der Waals
   complexes between p-difluorobenzene and Ne
AU Thankan Jayasekharan and Charles S.Parmenter
PP 11469-11478

TE Distributed polarizability analysis for para-nitroaniline and
   meta-nitroaniline: Functional group and charge-transfer
   contributions
AU M.in het Panhuis, R.W.Munn, and P.L.A.Popelier
PP 11479-11486

TE Metallophilic attractions between d^{8}-d^{10} heterometallic
   compounds trans-[Pt(PH_{3})_{2}(CN)_{2}] and M(PH_{3})_{2}^{+}
   (M=Ag or Cu): Ab initio study
AU Bao-Hui Xia, Hong-Xing Zhang, Yu-Qiu Jiao, Qing-Jiang Pan,
   Ze-Sheng Li, and Chia-Chung Sun
PP 11487-11492

TE Calculations on the octupolar molecules with enhanced two-photon
   absorption cross sections based on the Zn (II) and Cu (I) as
   centers
AU Xiao-Juan Liu, Ji-Kang Feng, Ai-Min Ren, Hong Cheng, and Xin Zhou
PP 11493-11499

TE Ab initio investigation of the ground and low-lying states of
   the diatomic fluorides TiF, VF, CrF, and MnF
AU Constantine Koukounas, Stavros Kardahakis, and Aristides Mavridis
PP 11500-11521

TE Coherent spin control of matrix isolated molecules by IR+UV
   laser pulses: Quantum simulations for ClF in Ar
AU M.V.Korolkov and J.Manz
PP 11522-11531

TE Molecular isomerization induced by ultrashort infrared pulses.
   I. Few-cycle to sub-one-cycle Gaussian pulses and the role of
   the carrier-envelope phase
AU Christoph Uiberacker and Werner Jakubetz
PP 11532-11539

TE Molecular isomerization induced by ultrashort infrared pulses.
   II. Pump-dump isomerization using pairs of time-delayed
   half-cycle pulses
AU Christoph Uiberacker and Werner Jakubetz
PP 11540-11548

TE Theoretical study of the UV photodissociation of Cl_{2}:
   Potentials, transition moments, extinction coefficients, and
   Cl^{*}/Cl branching ratio
AU Daria B.Kokh, Aleksey B.Alekseyev, and Robert J.Buenker
PP 11549-11556

TE Theory of the two step enantiomeric purification of 1,3
   dimethylallene
AU David Gerbasi, Paul Brumer, Ioannis Thanopulos, Petr Kral, and
   Moshe Shapiro
PP 11557-11563

TE Resonance Raman spectra of uracil based on Kramers-Kronig
   relations using time-dependent density functional calculations
   and multireference perturbation theory
AU Johannes Neugebauer and Bernd A.Hess
PP 11564-11577

TE Vacuum ultraviolet mass-analyzed threshold ionization
   spectroscopy of hexafluorobenzene: The Jahn-Teller effect and
   vibrational analysis
AU Chan Ho Kwon and Myung Soo Kim
PP 11578-11585

TE Toward subchemical accuracy in computational thermochemistry:
   Focal point analysis of the heat of formation of NCO and
   [H,N,C,O] isomers
AU Michael S.Schuurman, Steven R.Muir, Wesley D.Allen, and
   Henry F.Schaefer III
PP 11586-11599

TE Fragmentation and deformation mechanism of glycine isomers in
   gas phase: Investigations of charge effect
AU Hongqi Ai, Yuxiang Bu, Ping Li, and Zhiqiang Li
PP 11600-11614

TE Equilibrium geometries of low-lying isomers of some Li clusters,
   within Hartree-Fock theory plus bond order or MP2 correlation
   corrections
AU A.Grassi, G.M.Lombardo, G.G.N.Angilella, N.H.March, and R.Pucci
PP 11615-11620

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

TE Homogeneous nucleation rates of higher n-alcohols measured in a
   laminar flow diffusion chamber
AU Antti-Pekka Hyvaerinen, Heikki Lihavainen, Yrjoe Viisanen, and
   Markku Kulmala
PP 11621-11633

TE Real time observation of the photo-Fries rearrangement
AU S.Lochbrunner, M.Zissler, J.Piel, E.Riedle, A.Spiegel, and T.Bach
PP 11634-11639

TE Nonequilibrium melting and crystallization of a model
   Lennard-Jones system
AU Sheng-Nian Luo, Alejandro Strachan, and Damian C.Swift
PP 11640-11649

TE Double hydrogen tunneling revisited: The breakdown of
   experimental tunneling criteria
AU Christofer S.Tautermann, Markus J.Loferer, Andreas F.Voegele,
   and Klaus R.Liedl
PP 11650-11657

TE Critical cavities and the kinetic spinodal for superheated
   liquids
AU Sudeep Punnathanam and David S.Corti
PP 11658-11661

TE Spontaneous transformation of water's high-density amorph and a
   two-stage crystallization to ice VI at 1 GPa: A dielectric study
AU Ove Andersson and G.P.Johari
PP 11662-11671

TE Transitions between disordered phases in supercooled liquid
   silicon
AU Caetano R.Miranda and Alex Antonelli
PP 11672-11677

TE Nonmonotonic temperature dependence of heat capacity through the
   glass transition within a kinetic model
AU Dwaipayan Chakrabarti and Biman Bagchi
PP 11678-11685

TE New phase for one-component hard spheres
AU Guang-Wen Wu and Richard J.Sadus
PP 11686-11691

TE Collective contributions to the dielectric relaxation of
   hydrogen-bonded liquids
AU Hermann Weingaertner, Holger Nadolny, Alla Oleinikova, and
   Ralf Ludwig
PP 11692-11697

TE Self-consistent Ornstein-Zernike approximation for the
   Sogami-Ise fluid
AU Elisabeth Schoell-Paschinger
PP 11698-11711

TE Ultrafast dynamics for electron photodetachment from aqueous
   hydroxide
AU Robert A.Crowell, Rui Lian, Ilya A.Shkrob, David M.Bartels,
   Xiyi Chen, and Stephen E.Bradforth
PP 11712-11725

TE Second order average Hamiltonian theory of symmetry-based pulse
   schemes in the nuclear magnetic resonance of rotating solids:
   Application to triple-quantum dipolar recoupling
AU Andreas Brinkmann and Mattias Eden
PP 11726-11745

Surfaces, Interfaces, and Materials

TE Stokes/anti-Stokes anomalies under surface enhanced Raman
   scattering conditions
AU R.C.Maher, L.F.Cohen, P.Etchegoin, H.J.N.Hartigan, R.J.C.Brown,
   and M.J.T.Milton
PP 11746-11753

TE Liquid-vapor interface of square-well fluids of variable
   interaction range
AU Pedro Orea, Yurko Duda, Volker C.Weiss, Wolffram Schroeer, and
   Jose Alejandre
PP 11754-11764

TE Monte Carlo simulations on the effect of substrate geometry on
   adsorption and compression
AU T.E.Wetzel, J.S.Erickson, P.S.Donohue, C.L.Charniak,
   G.L.Aranovich, and M.D.Donohue
PP 11765-11774

TE Vibrational delocalization in ammonia aerosol particles
AU Martin Jetzki, Anthony Bonnamy, and Ruth Signorell
PP 11775-11784

TE Analysis and simulation of the structure of nanoparticles that
   undergo a surface-driven structural transformation
AU Benjamin Gilbert, Hengzhong Zhang, Feng Huang,
   Jillian F.Banfield, Yang Ren, Daniel Haskel, J.C.Lang,
   George Srajer, Astrid Juergensen, and Glenn A.Waychunas
PP 11785-11795

TE Efficient penetration of the basal plane (0001) face of ice
   I_{h} by HF at T_{s}=150 K: Dependence on incidence energy,
   incidence angle, and rotational energy
AU Devon O.Niel Gardner, Ayman Al-Halabi, and Geert-Jan Kroes
PP 11796-11803

TE Concentration-dependent self-diffusion of liquids in nanopores:
   A nuclear magnetic resonance study
AU Rustem Valiullin, Pavel Kortunov, Joerg Kaerger, and
   Victor Timoshenko
PP 11804-11814

TE Phase diagram of subphtalocyanine ordering on Ag(111)
AU V.Petrauskas, S.Lapinskas, and E.E.Tornau
PP 11815-11821

TE Molecular ordering and phase transitions in alkanol monolayers
   at the water-hexane interface
AU Aleksey M.Tikhonov, Sai Venkatesh Pingali, and Mark L.Schlossman
PP 11822-11838

TE Adsorption of 1-octanol at the free water surface as studied by
   Monte Carlo simulation
AU Pal Jedlovszky, Imre Varga, and Tibor Gilanyi
PP 11839-11851

TE Adsorption and diffusion on a stepped surface: Atomic hydrogen
   on Pt(211)
AU R.A.Olsen, S.C.Badescu, S.C.Ying, and E.J.Baerends
PP 11852-11863

TE Confinement effect on the adsorption from a binary liquid system
   near liquid/liquid phase separation
AU Gernot Rother, Dirk Woywod, Martin Schoen, and
   Gerhard H.Findenegg
PP 11864-11873

TE Exploration of the electronic structure of dendrimerlike
   acetylene-bridged oligothiophenes by correlating Raman
   spectroscopy, electrochemistry, and theory
AU Juan Casado, Ted M.Pappenfus, Kent R.Mann, Victor Hernandez, and
   Juan T.Lopez Navarrete
PP 11874-11881

TE Adsorption, diffusion, and recombination of hydrogen on pure and
   boron-doped graphite surfaces
AU Y.Ferro, F.Marinelli, A.Jelea, and A.Allouche
PP 11882-11888

TE Resonance Raman contribution to the D band of carbon materials:
   Modeling defects with quantum chemistry
AU Fabrizia Negri, Eugenio di Donato, Matteo Tommasini,
   Chiara Castiglioni, Giuseppe Zerbi, and Klaus Muellen
PP 11889-11900

TE Magnetic enhancement and magnetic reduction in binary clusters
   of transition metal atoms
AU Antonis N.Andriotis, Giannis Mpourmpakis, George E.Froudakis,
   and Madhu Menon
PP 11901-11904

Polymers, Biopolymers, and Complex Systems

TE Radical initiated polymerization in a bifunctional mixture via
   computer simulation
AU Keri L.Diamond, Ras B.Pandey, and Shelby F.Thames
PP 11905-11909

TE Quantum chemical ab initio calculations of correlation effects
   in complex polymers: Poly(para-phenylene)
AU Christa Willnauer and Uwe Birkenheuer
PP 11910-11918

TE Accelerated molecular dynamics: A promising and efficient
   simulation method for biomolecules
AU Donald Hamelberg, John Mongan, and J.Andrew McCammon
PP 11919-11929

TE Thermoreversible crosslinking of polyelectrolyte chains
AU A.V.Ermoshkin, A.N.Kudlay, and M.Olvera de la Cruz
PP 11930-11940

TE Electrostatic interactions of charged dipolar proteins in
   reverse micelles
AU J.Pin~ero, L.B.Bhuiyan, and D.Bratko
PP 11941-11947

TE The role of pressure in rubber elasticity
AU A.F.Bower and J.H.Weiner
PP 11948-11964

	LETTERS TO THE EDITOR

Errata

TE Erratum: "Time-dependent diffusion coefficient as a probe of
   permeability of the pore wall" [J. Chem. Phys., v.119, 9871
   (2003)]
AU Pabitra N.Sen
PP 11965-11966

TE Publisher's Note: "Excitation energies for a benchmark set of
   molecules obtained within time-dependent current-density
   functional theory using the Vignale-Kohn functional" [J. Chem.
   Phys. 120, 8353 (2004)]
AU M.van Faassen and P.L.de Boeij
PP 11967