The Journal of Chemical Physics, 2003, V 118, N 13, 1 April.

COMMUNICATIONS

TE Dynamic crossover in supercooled liquids induced by high pressure
AU Riccardo Casalini, Marian Paluch, and C.Michael Roland
PP 5701-5703

ARTICLES

Theoretical Methods and Algorithms

TE Interionic potentials from ab initio molecular dynamics: The
   alkaline earth oxides CaO, SrO, and BaO
AU Andres Aguado, Leonardo Bernasconi, and Paul A.Madden
PP 5704-5717

TE Oxide potentials from ab initio molecular dynamics: An
   assessment of their transferability
AU Andres Aguado and Paul A.Madden
PP 5718-5728

TE Quantum soliton dynamics in vibrational chains: Comparison of
   fully correlated, mean field, and classical dynamics
AU Daniel Neuhauser, Roi Baer, and Ronnie Kosloff
PP 5729-5735

TE Pair-correlated coupled cluster theory: An alternative
   multireference coupled cluster method
AU Shuhua Li, Jing Ma, and Yuansheng Jiang
PP 5736-5745

TE Relativistic nuclear magnetic resonance chemical shifts of heavy
   nuclei with pseudopotentials and the zeroth-order regular
   approximation
AU Jonathan R.Yates, Chris J.Pickard, Mike C.Payne, and
   Francesco Mauri
PP 5746-5753

TE A realistic chemical system presenting a self-organized critical
   behavior
AU Bernard Gaveau, Daniel Latremoliere, and Michel Moreau
PP 5754-5758

TE Generating generalized distributions from dynamical simulation
AU Eric J.Barth, Brian B.Laird, and Benedict J.Leimkuhler
PP 5759-5768

TE Equilibrium free energies from path sampling of nonequilibrium
   trajectories
AU Sean X.Sun
PP 5769-5775

TE The analytical energy gradient scheme in the Gaussian based
   Hartree-Fock and density functional theory for two-dimensional
   systems using the fast multipole method
AU Motoi Tobita, So Hirata, and Rodney J.Bartlett
PP 5776-5792

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

TE Structure effects on the energetic, electronic, and magnetic
   properties of palladium nanoparticles
AU Wenqin Zhang, Qingfeng Ge, and Lichang Wang
PP 5793-5801

TE Jahn-Teller triplet excited state structures and spectra of zinc
   complexes of porphyrin and phthalocyanine: A density functional
   theory study
AU Kiet A.Nguyen and Ruth Pachter
PP 5802-5810

TE Theoretical investigation on the valence ionization spectra of
   Cl_{2}O, ClOOCl, and F_{2}O by correlation-based configuration
   interaction methods
AU Pasquale Tomasello, Masahiro Ehara, and Hiroshi Nakatsuji
PP 5811-5820

TE Absolute chlorine and hydrogen atom quantum yield measurements
   in the 193.3 nm photodissociation of CH_{3}CFCl_{2} (HCFC-141b)
AU Almuth Laeuter, Dhanya Suresh, and Hans-Robert Volpp
PP 5821-5830

TE Wave packet dynamics along bifurcating reaction paths
AU B.Lasorne, G.Dive, D.Lauvergnat, and M.Desouter-Lecomte
PP 5831-5840

TE Addition of water and methanol to Al_{3}O_{3}^{-} studied by
   mass spectrometry and anion photoelectron spectroscopy
AU F.Ahu Akin and Caroline Chick Jarrold
PP 5841-5851

TE Semiclassical estimation of Franck-Condon factors and transition
   rates for vertical and nonvertical transitions
AU A.V.Sergeev and Bilha Segev
PP 5852-5861

TE Ionization potentials and structures of small indium monoxide
   clusters
AU E.Janssens, S.Neukermans, F.Vanhoutte, R.E.Silverans, P.Lievens,
   A.Navarro-Vazquez, and P.v.R.Schleyer
PP 5862-5871

TE A spin-orbit coupling study on the spin inversion processes in
   the direct methane-to-methanol conversion by FeO^{+}
AU Yoshihito Shiota and Kazunari Yoshizawa
PP 5872-5879

TE Theoretical investigation of Jahn-Teller and pseudo-Jahn-Teller
   interactions in the ammonia cation
AU Clemens Woywod, Sandra Scharfe, Robert Krawczyk,
   Wolfgang Domcke, and Horst Koeppel
PP 5880-5893

TE Absolute cross sections for electron-impact ionization of
   N_{2}O, H_{2}S, and CS_{2} from threshold to 1000 eV
AU B.G.Lindsay, R.Rejoub, and R.F.Stebbings
PP 5894-5900

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

TE Cavity formation and preferential interactions in urea
   solutions: Dependence on urea aggregation
AU Samantha Weerasinghe and Paul E.Smith
PP 5901-5910

TE Poiseuille advection of chemical reaction fronts: Eikonal
   approximation
AU Robert S.Spangler and Boyd F.Edwards
PP 5911-5915

TE Solvent effects on the ultrafast dynamics and spectroscopy of
   the charge-transfer-to-solvent reaction of sodide
AU Erik R.Barthel, Ignacio B.Martini, Erno Keszei, and
   Benjamin J.Schwartz
PP 5916-5931

TE Rectification of thermodynamic inequalities
AU Dor Ben-Amotz and J.M.Honig
PP 5932-5936

TE Transitions in ZnS and CdSe quantum dots and wave-function
   symmetry
AU B.Zorman and R.A.Friesner
PP 5937-5946

TE Critical behaviors of the sound attenuation in a spin-1 Ising
   model
AU Mustafa Keskin and Riza Erdem
PP 5947-5954

TE Solvation dynamics of coumarin 153 in dimethylsulfoxide-water
   mixtures: Molecular dynamics simulations
AU Lucimara R.Martins, Alejandro Tamashiro, Daniel Laria, and
   Munir S.Skaf
PP 5955-5963

TE The self-association of acebutolol: Conductometry and light
   scattering
AU Juan M.Ruso, Jose L.Lopez-Fontan, Gerardo Prieto, and
   Felix Sarmiento
PP 5964-5970

TE Diffusive relaxation processes and low-frequency dynamical
   properties in bulk and confined ethylene glycol by neutron
   spectroscopy
AU V.Crupi, D.Majolino, P.Migliardo, and V.Venuti
PP 5971-5978

TE Glassy states of clusters with pairwise atomic interactions
AU R.Stephen Berry and Boris M.Smirnov
PP 5979-5986

TE Hydrogen bonding in solid ammonia from ab initio calculations
AU A.D.Fortes, J.P.Brodholt, I.G.Wood, and L.Vocadlo
PP 5987-5994

TE Picosecond absorption saturation dynamics in neutral
   [M(R,R'timdt)_{2}] metal-dithiolenes
AU T.Cassano, R.Tommasi, L.Nitti, M.C.Aragoni, M.Arca, C.Denotti,
   F.A.Devillanova, F.Isaia, V.Lippolis, F.Lelj, and P.Romaniello
PP 5995-6002

Surfaces, Interfaces, and Materials

TE Effects of the diffusion of subsurface O atoms on the transient
   yielding of CO_{2}
AU P.C.T.D'Ajello, P.R.Hauser, and W.Figueiredo
PP 6003-6007

TE Phase behavior of symmetric binary mixture with partially
   miscible components in slitlike pores: Density functional
   approach
AU Arturo Martinez, Orest Pizio, and Stefan Sokolowski
PP 6008-6016

TE Electron paramagnetic resonance and quantum-mechanical analysis
   of binuclear niobium clusters in lithium-niobium phosphate
   glasses
AU R.R.Rakhimov, V.J.Turney, D.E.Jones, S.N.Dobryakov,
   Yu.A.Borisov, A.I.Prokof'ev, and A.I.Aleksandrov
PP 6017-6021

TE Density-functional theory studies of xanthate adsorption on the
   pyrite FeS_{2}(110) and (111) surfaces
AU Andrew Hung, Irene Yarovsky, and Salvy P.Russo
PP 6022-6029

TE Theoretical analysis of the coverage dependence of
   enantioselective chemisorption on a chirally templated surface
AU F.Roma, G.Zgrablich, D.Stacchiola, and W.T.Tysoe
PP 6030-6037

TE The first in situ ^{7}Li nuclear magnetic resonance study of
   lithium insertion in hard-carbon anode materials for Li-ion
   batteries
AU Michel Letellier, Frederic Chevallier, Christian Clinard,
   Elzbieta Frackowiak, Jean-Noeel Rouzaud, Francois Beguin,
   Mathieu Morcrette, and Jean-Marie Tarascon
PP 6038-6045

TE Dinitrosyl formation as an intermediate stage of the reduction
   of NO in the presence of MoO_{3}
AU Ioannis N.Remediakis, Efthimios Kaxiras, Melvin Chen, and
   Cynthia M.Friend
PP 6046-6051

TE Molecular dynamics in grafted layers of poly(dimethylsiloxane)
AU L.Hartmann, F.Kremer, P.Pouret, and L.Leger
PP 6052-6058

TE Structural investigation of glycine on Cu(100) and comparison to
   glycine on Cu(110)
AU J.-H.Kang, R.L.Toomes, M.Polcik, M.Kittel, J.-T Hoeft,
   V.Efstathiou, D.P.Woodruff, and A.M.Bradshaw
PP 6059-6071

TE Vibronic effects in off-resonant molecular wire conduction
AU Alessandro Troisi, Mark A.Ratner, and Abraham Nitzan
PP 6072-6082

TE Adsorption structure of 2-butyne on Si(100)-(2x1)
AU Ki-Yeo Kim, Jung-Hwan Kim, Jun-Hyung Cho, Leonard Kleinman, and
   Heon Kang
PP 6083-6088

TE Theoretical and experimental study of the chemisorption of 1,3
   disilabutane on the Si(100) surface
AU G.Valente, C.R.Stoldt, R.Maboudian, and C.Carraro
PP 6089-6097

Polymers, Biopolymers, and Complex Systems

TE On the role of connectivity in the relative stability of crystal
   types for model polymeric solids
AU Nazar Sushko, Paul van der Schoot, and M.A.J.Michels
PP 6098-6101

TE Origin of scaling behavior of protein packing density: A
   sequential Monte Carlo study of compact long chain polymers
AU Jinfeng Zhang, Rong Chen, Chao Tang, and Jie Liang
PP 6102-6109

TE Apparent exponents for the chain length dependence of the volume
   fraction in critical polymer solutions
AU Leonid V.Yelash, Thomas Kraska, Attila R.Imre, and
   Sylwester J.Rzoska
PP 6110-6119

	LETTERS TO THE EDITOR

Errata

TE Erratum: "Effects of nucleation transcience on crystallization
   kinetics under strongly nonequilibrium conditions" [J. Chem.
   Phys., v.117, 10739 (2002)]
AU Marios D.Demetriou, Nasr M.Ghoniem, and Adrienne S.Lavine
PP 6120