The Journal of Chemical Physics, 2004, V 120, N 5, February 1.

	COMMUNICATIONS


TE Binary liquid mixtures in porous solids
AU S.M.Alnaimi, J.Mitchell, J.H.Strange, and J.B.W.Webber
PP 2075-2077

TE Strongly cluster size dependent reaction behavior of CO with
   O_{2} on free silver cluster anions
AU Liana D.Socaciu, Jan Hagen, Jerome Le Roux, Denisia Popolan,
   Thorsten M.Bernhardt, Ludger Woeste, and Stefan Vajda
PP 2078-2081


	ARTICLES

Theoretical Methods and Algorithms

TE A doubly nudged elastic band method for finding transition states
AU Semen A.Trygubenko and David J.Wales
PP 2082-2094

TE The reduced density matrix method for electronic structure
   calculations and the role of three-index representability
   conditions
AU Zhengji Zhao, Bastiaan J.Braams, Mituhiro Fukuda,
   Michael L.Overton, and Jerome K.Percus
PP 2095-2104

TE Current-dependent extension of the Perdew-Burke-Ernzerhof
   exchange-correlation functional
AU Sergey N.Maximoff, Matthias Ernzerhof, and Gustavo E.Scuseria
PP 2105-2109

TE Stereographic projections path integral for inertia ellipsoids:
   Applications to Ar_{n}-HF clusters
AU M.F.Russo, Jr.and E.Curotto
PP 2110-2121

TE Constrained fluid lambda-integration: Constructing a reversible
   thermodynamic path between the solid and liquid state
AU Gregory Grochola
PP 2122-2126

TE Relativistic spin-orbit effects on hyperfine coupling tensors by
   density-functional theory
AU Alexei V.Arbuznikov, Juha Vaara, and Martin Kaupp
PP 2127-2139

TE A second quantization formulation of multimode dynamics
AU Ove Christiansen
PP 2140-2148

TE Vibrational coupled cluster theory
AU Ove Christiansen
PP 2149-2159

TE Path integral hybrid Monte Carlo algorithm for correlated Bose
   fluids
AU Shinichi Miura and Junji Tanaka
PP 2160-2168

TE On-the-fly localization of electronic orbitals in Car-Parrinello
   molecular dynamics
AU Radu Iftimie, Jordan W.Thomas, and Mark E.Tuckerman
PP 2169-2181

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

TE The open-shell interaction of He with the B ^{3}Pi_{u}(0^{+})
   state of Br_{2}: An ab initio study and its comparison with a
   diatomics-in-molecule perturbation model
AU M.P.de Lara-Castells, A.A.Buchachenko, G.Delgado-Barrio, and
   P.Villarreal
PP 2182-2192

TE Photodissociation dynamics of the methyl radical at 212.5 nm:
   Effect of parent internal excitation
AU Guorong Wu, Bo Jiang, Qin Ran, Jinghui Zhang, Steve A.Harich,
   and Xueming Yang
PP 2193-2198

TE Electron localization-delocalization transitions in dissociation
   of the C_{4}^{-} anion: A large-D analysis
AU Qicun Shi, Sabre Kais, and Dudley R.Herschbach
PP 2199-2207

TE Hydrates of the most stable gas-phase mono- and di-protonated
   glycine derivatives: Origin of no reservation energy bond in
   glycine-2H^{2+}
AU Hongqi Ai and Yuxiang Bu
PP 2208-2214

TE A combined crossed beam and theoretical investigation of
   O(^{3}P)+C_{3}H_{3}-->C_{3}H_{2}+OH
AU Hohjai Lee, Sun-Kyu Joo, Lee-Kyoung Kwon, and Jong-Ho Choi
PP 2215-2224

TE Kinetics of C_{2}(a^{3}Pi_{u}) radical reactions with alkanes by
   LIF
AU Cunshun Huang, Zhiqiang Zhu, Yao Xin, Linsen Pei,
   Congxiang Chen, and Yang Chen
PP 2225-2229

TE Imaging the quantum-state specific differential cross sections
   of HCl formed from reactions of chlorine atoms with methanol and
   dimethyl ether
AU Craig Murray, Andrew J.Orr-Ewing, Rachel L.Toomes, and
   Theofanis N.Kitsopoulos
PP 2230-2237

TE Measurements and simulations of high energy O(^{3}P)+Ar(^{1}S)
   angular scattering: Single and multi-collision regimes
AU M.Braunstein, Amy L.Brunsvold, Donna J.Garton, and
   Timothy K.Minton
PP 2238-2246

TE Quantum reactive scattering with a transmission-free absorbing
   potential
AU Tomas Gonzalez-Lezana, Edward J.Rackham, and David E.Manolopoulos
PP 2247-2254

TE Anomalous splittings of torsional sublevels induced by the
   aldehyde inversion motion in the S_{1} state of acetaldehyde
AU Yung-Ching Chou, I-Chia Chen, and Jon T.Hougen
PP 2255-2269

TE Full-dimensional quantum calculations of vibrational spectra of
   six-atom molecules. I. Theory and numerical results
AU Hua-Gen Yu
PP 2270-2284

TE State-to-state rotational rate constants for CO+He: Infrared
   double resonance measurements and simulation of the data using
   the SAPT theoretical potential energy surface
AU Tony C.Smith, David A.Hostutler, Gordon D.Hager,
   Michael C.Heaven, and George C.McBane
PP 2285-2295

TE Quantum-mechanical theory of atom-molecule and molecular
   collisions in a magnetic field: Spin depolarization
AU R.V.Krems and A.Dalgarno
PP 2296-2307

TE Ab initio rate constants from hyperspherical quantum scattering:
   Application to H+CH_{4}-->H_{2}+CH_{3}
AU Boutheiena Kerkeni and David C.Clary
PP 2308-2318

TE Ab initio study including spin-orbit effects on the B-X
   transition of AgI
AU A.Ramirez-Solis
PP 2319-2324

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

TE Exciton exciton annihilation dynamics in chromophore complexes.
   II. Intensity dependent transient absorption of the LH2 antenna
   system
AU B.Brueggemann and V.May
PP 2325-2336

TE Surface tension of associating fluids by Monte Carlo simulations
AU Carlos Tapia-Medina, Pedro Orea, Luis Mier-y-Teran, and
   Jose Alejandre
PP 2337-2342

TE A self-consistent reaction field model of solvation using
   distributed multipoles. I. Energy and energy derivatives
AU Daniel Rinaldi, Alain Bouchy, Jean-Louis Rivail, and
   Valerie Dillet
PP 2343-2350

TE Vibrational relaxation and coupling of two OH-stretch
   oscillators with an intramolecular hydrogen bond
AU A.J.Lock, J.J.Gilijamse, S.Woutersen, and H.J.Bakker
PP 2351-2358

Surfaces, Interfaces, and Materials

TE Exciton migration dynamics in a dendritic molecule: Quantum
   master equation approach using ab initio molecular orbital
   configuration interaction method
AU Masayoshi Nakano, Masahiro Takahata, Satoru Yamada,
   Kizashi Yamaguchi, Ryohei Kishi, and Tomoshige Nitta
PP 2359-2367

TE Molecular dynamics of oligofluorenes: A dielectric spectroscopy
   investigation
AU P.Papadopoulos, G.Floudas, C.Chi, and G.Wegner
PP 2368-2374

TE Structures of BaF_{2}-CaF_{2} heterolayers and their influences
   on ionic conductivity
AU N.Y.Jin-Phillipp, N.Sata, J.Maier, C.Scheu, K.Hahn, M.Kelsch,
   and M.Ruehle
PP 2375-2381

TE On the variation of magnetic susceptibility of a molecular
   crystal with temperature: The 2,4,6-triphenylverdazyl system
AU Sambhu N.Datta and Geetha K.Navada
PP 2382-2391

TE Application of the modified Shepard interpolation method to the
   determination of the potential energy surface for a
   molecule-surface reaction: H_{2}+Pt(111)
AU C.Crespos, M.A.Collins, E.Pijper, and G.J.Kroes
PP 2392-2404

TE Improved interatomic potentials for silicon-fluorine and
   silicon-chlorine
AU David Humbird and David B.Graves
PP 2405-2412

TE Voronoi diagrams generated by regressing edges of precipitation
   fronts
AU Benjamin P.J.de Lacy Costello, Peter Hantz, and
   Norman M.Ratcliffe
PP 2413-2416

TE Experimental and simulation study of neon collision dynamics
   with a 1-decanethiol monolayer
AU N.Isa, K.D.Gibson, T.Yan, W.Hase, and S.J.Sibener
PP 2417-2433

TE Enhancements in dissociative electron attachment to CF_{4},
   chlorofluorocarbons and hydrochlorofluorocarbons adsorbed on
   H_{2}O ice
AU Q.-B.Lu and L.Sanche
PP 2434-2438

TE Spectroscopy of the conformational disorder in molecular films:
   Tetracosane and squalane on Pt(111)
AU D.Fuhrmann and A.P.Graham
PP 2439-2444

TE State-resolved dynamics of oxygen atom recombination on
   polycrystalline Ag
AU M.G.White and R.J.Beuhler
PP 2445-2455

TE Laser control of product electronic state: Desorption from
   alkali halides
AU Kenneth M.Beck, Alan G.Joly, Nicholas F.Dupuis, Peggy Perozzo,
   Wayne P.Hess, Peter V.Sushko, and Alexander L.Shluger
PP 2456-2463

TE Molecular dynamics study of the n-hexane-water interface:
   Towards a better understanding of the liquid-liquid interfacial
   broadening
AU J.P.Nicolas and N.R.de Souza
PP 2464-2469

Polymers, Biopolymers, and Complex Systems

TE Phase diagram of mixtures of hard colloidal spheres and discs: A
   free-volume scaled-particle approach
AU S.M.Oversteegen and H.N.W.Lekkerkerker
PP 2470-2474

TE Excluded volume entropic effects on protein unfolding times and
   intermediary stability
AU Prem P.Chapagain and Bernard S.Gerstman
PP 2475-2481

TE Dynamics of chain closure: Approximate treatment of nonlocal
   interactions
AU Pallavi Debnath and Binny J.Cherayil
PP 2482-2489

TE Excitonic coupling in polythiophenes: Comparison of different
   calculation methods
AU Wichard J.D.Beenken and To~nu Pullerits
PP 2490-2495

TE Lattice Monte Carlo simulations of three-dimensional charged
   polymer chains
AU J.Klos and T.Pakula
PP 2496-2501

TE Lattice Monte Carlo simulations of three-dimensional charged
   polymer chains. II. Added salt
AU J.Klos and T.Pakula
PP 2502-2506

TE Monte Carlo investigations of dense copolymer systems. III.
   Properties of triblock copolymers in good and theta solvent
AU Gerhard Zifferer, Brigitte Neubauer, and Oskar Friedrich Olaj
PP 2507-2512

TE Shear-induced migration in flowing polymer solutions: Simulation
   of long-chain deoxyribose nucleic acid in microchannels
AU Richard M.Jendrejack, David C.Schwartz, Juan J.de Pablo, and
   Michael D.Graham
PP 2513-2529

	LETTERS TO THE EDITOR

Notes

TE Photobleaching time distribution of a single
   tetramethylrhodamine molecule in agarose gel
AU D.-S.Ko
PP 2530-2531