The Journal of Chemical Physics, 2004, V 120, N 13, April 1.

COMMUNICATIONS

TE Vibrational energy levels of ozone up to dissociation revisited
AU Hee-Seung Lee and John C.Light
PP 5859-5862

TE Rotationally selected product pair correlation in
   F+CD_{4}-->DF(nu')+CD_{3}(nu=0,N)
AU Jingang Zhou, Weicheng Shiu, Jim J.Lin, and Kopin Liu
PP 5863-5866

TE Changes in the structure of water deduced from the pressure
   dependence of the Raman OH frequency
AU Tatsuhiko Kawamoto, Shukichi Ochiai, and Hiroyuki Kagi
PP 5867-5870

TE Molecular orientation via a dynamically induced pulse-train:
   Wave packet dynamics of NaI in a static electric field
AU P.Marquetand, A.Materny, N.E.Henriksen, and V.Engel
PP 5871-5874

ARTICLES

  Theoretical Methods and Algorithms

TE Relativistic all-electron two-component self-consistent density
   functional calculations including one-electron scalar and
   spin-orbit effects
AU Juan E.Peralta and Gustavo E.Scuseria
PP 5875-5881

TE Second-order Moller-Plesset perturbation theory without basis
   set superposition error. II. Open-shell systems
AU P.Salvador and I.Mayer
PP 5882-5889

TE Performance of the general-model-space state-universal
   coupled-cluster method
AU Xiangzhu Li and Josef Paldus
PP 5890-5902

TE First-principle molecular dynamics with ultrasoft
   pseudopotentials: Parallel implementation and application to
   extended bioinorganic systems
AU P.Giannozzi, F.De Angelis, and R.Car
PP 5903-5915

TE Path integral Monte Carlo approach for weakly bound van der
   Waals complexes with rotations: Algorithm and benchmark
   calculations
AU Nicholas Blinov, XiaoGeng Song, and Pierre-Nicholas Roy
PP 5916-5931

TE Double excitations within time-dependent density functional
   theory linear response
AU Neepa T.Maitra, Fan Zhang, Robert J.Cave, and Kieron Burke
PP 5932-5937

TE Quality of contracted Gaussian-type function basis sets
AU Hiroshi Tatewaki, Toshikatsu Koga, Tsuyoshi Shimazaki, and
   Shigeyoshi Yamamoto
PP 5938-5945

TE Calculating potentials of mean force from steered molecular
   dynamics simulations
AU Sanghyun Park and Klaus Schulten
PP 5946-5961

TE Spectral difference Lanczos method for efficient time
   propagation in quantum control theory
AU John D.Farnum and David A.Mazziotti
PP 5962-5967

TE A state-specific approach to multireference coupled
   electron-pair approximation like methods: Development and
   applications
AU Sudip Chattopadhyay, Dola Pahari, Debashis Mukherjee, and
   Uttam Sinha Mahapatra
PP 5968-5986

TE Phase dilemma in density matrix functional theory
AU Katarzyna Pernal and Jerzy Cioslowski
PP 5987-5992

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

TE An ab initio study of tunneling splittings in the water dimer
AU Yumiko Watanabe, Tetsuya Taketsugu, and David J.Wales
PP 5993-5999

TE The investigation of spin-orbit effect for the F(^{2}P)+HD
   reaction
AU Yan Zhang, Ting-Xian Xie, Ke-Li Han, and John Z.H.Zhang
PP 6000-6004

TE Double photoionization of C_{60} and C_{70} in the valence region
AU J.Kou, T.Mori, S.V.K.Kumar, Y.Haruyama, Y.Kubozono, and K.Mitsuke
PP 6005-6009

TE Near threshold photoionization of the ground and first excited
   states of C_{2}
AU Daniele Toffoli and Robert R.Lucchese
PP 6010-6018

TE Theoretical studies on dynamics and thermochemistry of the
   reactions CF_{3}CHCl_{2}+Cl-->CF_{3}CCl_{2}+HCl and
   CF_{3}CHFCl+Cl-->CF_{3}CFCl+HCl
AU Bo Li, Jing-yao Liu, Ze-sheng Li, Jia-yan Wu, and Chia-chung Sun
PP 6019-6027

TE Ultraviolet spectroscopy of pyrene in a supersonic jet and in
   liquid helium droplets
AU Gaeel Rouille, Serge Krasnokutski, Friedrich Huisken,
   Thomas Henning, Oleksandr Sukhorukov, and Angela Staicu
PP 6028-6034

TE Theoretical study of Ng-NiN_{2} (Ng=Ar,Ne,He)
AU Yuriko Ono and Tetsuya Taketsugu
PP 6035-6040

TE Quantum study of the N+N_{2} exchange reaction: State-to-state
   reaction probabilities, initial state selected probabilities,
   Feshbach resonances, and product distributions
AU Dunyou Wang, Winifred M.Huo, Christopher E.Dateo,
   David W.Schwenke, and James R.Stallcop
PP 6041-6050

TE Non-Born-Oppenheimer study of positronic molecular systems:
   e^{+}LiH
AU Sergiy Bubin and Ludwik Adamowicz
PP 6051-6055

TE Theoretical investigation of ground and excited states of the
   methylene amidogene radical (H_{2}CN)
AU Wolfgang Eisfeld
PP 6056-6063

TE Barrier-free intermolecular proton transfer induced by excess
   electron attachment to the complex of alanine with uracil
AU Iwona Dabkowska, Janusz Rak, Maciej Gutowski, J.Michael Nilles,
   Sarah T.Stokes, and Kit H.Bowen, Jr.
PP 6064-6071

TE Time-dependent wave packet study on trans-cis isomerization of
   HONO
AU Falk Richter, Pavel Rosmus, Fabien Gatti, and Hans-Dieter Meyer
PP 6072-6084

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

TE A reoptimization of the five-site water potential (TIP5P) for
   use with Ewald sums
AU Steven W.Rick
PP 6085-6093

TE Domain catalyzed chemical reactions: A molecular dynamics
   simulation of isomerization kinetics
AU S.Toxvaerd
PP 6094-6099

TE Acetone hydration in supercritical water: ^{13}C-NMR
   spectroscopy and Monte Carlo simulation
AU Yoshihiro Takebayashi, Satoshi Yoda, Tsutomu Sugeta,
   Katsuto Otake, Takeshi Sako, and Masaru Nakahara
PP 6100-6110

TE Influence of diffusion on the kinetics of excited-state
   association-dissociation reactions: Comparison of theory and
   simulation
AU Alexander V.Popov, Noam Agmon, Irina V.Gopich, and Attila Szabo
PP 6111-6116

TE Non-Newtonian behavior in simple fluids
AU Jerome Delhommelle, J.Petravic, and Denis J.Evans
PP 6117-6123

TE Ab initio molecular dynamics simulations of local structure of
   supercooled Ni
AU Noeel Jakse and Alain Pasturel
PP 6124-6127

TE Liquid stability in a model for ortho-terphenyl
AU E.La Nave, S.Mossa, F.Sciortino, and P.Tartaglia
PP 6128-6134

TE Disentangling density and temperature effects in the viscous
   slowing down of glassforming liquids
AU G.Tarjus, D.Kivelson, S.Mossa, and C.Alba-Simionesco
PP 6135-6141

Surfaces, Interfaces, and Materials

TE First principles calculations of electronic structures and metal
   mobility of Na_{x}Si_{46} and Na_{x}Si_{34} clathrates
AU J.C.Conesa, C.Tablero, and P.Wahnon
PP 6142-6151

TE Radiative decay of nonstationary system
AU Sumana Banerjee and Gautam Gangopadhyay
PP 6152-6162

TE A theoretical model of the photoabsorption spectra of carbon
   buckyonions
AU A.Ruiz, J.Breton, and J.M.Gomez Llorente
PP 6163-6172

TE Triple point of Lennard-Jones fluid in slit nanopore:
   Solidification of critical condensate
AU Hideki Kanda, Minoru Miyahara, and Ko Higashitani
PP 6173-6179

TE Dopant distribution in a Tm^{3+}-Yb^{3+} codoped silica based
   glass ceramic: An infrared-laser induced upconversion study
AU F.Lahoz, I.R.Martin, J.Mendez-Ramos, and P.Nun~ez
PP 6180-6190

TE A rotational study of laser ablated thiourea
AU Alberto Lesarri, Santiago Mata, Susana Blanco, Juan C.Lopez, and
   Jose L.Alonso
PP 6191-6196

TE Small-angle neutron scattering study of structural changes in
   temperature sensitive microgel colloids
AU Markus Stieger, Walter Richtering, Jan Skov Pedersen, and
   Peter Lindner
PP 6197-6206

TE Water's polyamorphic transitions and amorphization of ice under
   pressure
AU G.P.Johari and Ove Andersson
PP 6207-6213

TE Surface/interface electronic structure in C_{60} anchored
   aminothiolate self-assembled monolayer: An approach to molecular
   electronics
AU Archita Patnaik, Hiroyuki Setoyama, and Nobuo Ueno
PP 6214-6221

TE Theoretical study of the H_{2} reaction with a Pt_{4} (111)
   cluster
AU A.Cruz, V.Bertin, E.Poulain, J.I.Benitez, and S.Castillo
PP 6222-6228

TE The role of polymer spacers in specific adhesion
AU Andre G.Moreira and Carlos M.Marques
PP 6229-6237

TE Electric field effects on photoinduced electron transfer
   processes of methylene-linked compounds of pyrene and
   N,N-dimethylaniline in a polymer film
AU Minoru Tsushima and Nobuhiro Ohta
PP 6238-6245

TE Influence of sequence correlations on the adsorption of random
   heteropolymers onto homogeneous planar surfaces
AU Alexey Polotsky, Friederike Schmid, and Andreas Degenhard
PP 6246-6256

Polymers, Biopolymers, and Complex Systems

TE Size and persistence length of molecular bottle-brushes by Monte
   Carlo simulations
AU Stefano Elli, Fabio Ganazzoli, Edward G.Timoshenko,
   Yuri A.Kuznetsov, and Ronan Connolly
PP 6257-6267

TE Transport coefficients of aqueous dodecyltrimethylammonium
   bromide solutions: Comparison between experiments, analytical
   calculations and numerical simulations
AU M.Jardat, S.Durand-Vidal, N.Da Mota, and P.Turq
PP 6268-6273

TE Thermodynamic stability and kinetic foldability of a lattice
   protein model
AU Jie Li, Jun Wang, Jian Zhang, and Wei Wang
PP 6274-6287

TE Mixtures of lattice polymers with structured monomers
AU Dorel Buta and Karl F.Freed
PP 6288-6298

TE Emergence of multiple tori structures in a single
   polyelectrolyte chain
AU Takahiro Sakaue
PP 6299-6305

TE Simulation of polymer-polymer interdiffusion using the dynamic
   lattice liquid model
AU Piotr Polanowski and Tadeusz Pakula
PP 6306-6311

LETTERS TO THE EDITOR

Notes

TE Electron attachment to C_{2}Cl_{4} and Trojan horse ionization
AU Edward C.M.Chen and Edward S.Chen
PP 6312-6313

Comments

TE Comment on "The nucleation behavior of supercooled water vapor
   in helium" [J. Chem. Phys., v.117, 5647 (2002)]
AU D.G.Labetski, V.Holten, and M.E.H.van Dongen
PP 6314

Errata

TE Publisher's Note: "Shear-induced migration in flowing polymer
   solutions: Simulation of long-chain DNA in microchannels"
   [J. Chem. Phys., v.120, 2513 (2004)]
AU Richard M.Jendrejack, David C.Schwartz, Juan J.de Pablo, and
   Michael D.Graham
PP 6315