The Journal of Chemical Physics, 2004, V 120, N 17, 1 May.

	ARTICLES

Theoretical Methods and Algorithms

TE Interelectronic angle densities of equivalent electrons in
   Hartree-Fock theory of atoms
AU Toshikatsu Koga and Hisashi Matsuyama
PP 7831-7836

TE Monomer basis-set truncation effects in calculations of
   interaction energies: A model study
AU Anna Kaczmarek, Andrzej J.Sadlej, and Jerzy Leszczynski
PP 7837-7848

TE A computational strategy for geometry optimization of ionic and
   covalent excited states, applied to butadiene and hexatriene
AU Martial Boggio-Pasqua, Michael J.Bearpark, Michael Klene, and
   Michael A.Robb
PP 7849-7860

TE Body frames in the separation of collective angles in quantum
   N-body problems
AU A.V.Meremianin
PP 7861-7876

TE A growing string method for determining transition states:
   Comparison to the nudged elastic band and string methods
AU Baron Peters, Andreas Heyden, Alexis T.Bell, and Arup Chakraborty
PP 7877-7886

TE Extracting atoms from molecular electron densities via integral
   equations
AU Andrew T.B.Gilbert, Peter M.W.Gill, and Stephen W.Taylor
PP 7887-7893

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

TE The role of symmetry and optical selection rules in revealing
   the molecular structure of the lowest Rydberg and ionic states
   of the 1,4-diazabicyclo[2.2.2]octane-Ar_{n} (n=1,2,3) van der
   Waals complexes
AU David E.Belcher, Mark J.Watkins, Nicola Tonge, and
   Martin C.R.Cockett
PP 7894-7900

TE Two- and three-body photodissociation of gas phase I_{3}^{-}
AU Alexandra A.Hoops, Jason R.Gascooke, Ann Elise Faulhaber,
   Kathryn E.Kautzman, and Daniel M.Neumark
PP 7901-7909

TE Measurement of orientation and alignment moment relaxation by
   polarization spectroscopy: Theory and experiment
AU Matthew L.Costen, Hilary J.Crichton, and Kenneth G.McKendrick
PP 7910-7926

TE Electronic properties of CrF and CrCl in the X ^{6}Sigma^{+}
   state: Observation of the halogen hyperfine structure by Fourier
   transform microwave spectroscopy
AU Kaoru Katoh, Toshiaki Okabayashi, Mitsutoshi Tanimoto,
   Yoshihiro Sumiyoshi, and Yasuki Endo
PP 7927-7932

TE Electron momentum spectroscopy of CF_{2}Cl_{2}: Experimental and
   theoretical momentum profiles for outer valence orbitals
AU XiangJun Chen, LiXia Zhou, XuHuai Zhang, XiaoFeng Yin,
   ChunKai Xu, Xu Shan, Zheng Wei, and KeZun Xu
PP 7933-7938

TE Complete basis set extrapolated potential energy, dipole, and
   polarizability surfaces of alkali halide ion-neutral weakly
   avoided crossings with and without applied electric fields
AU Timothy J.Giese and Darrin M.York
PP 7939-7948

TE Ground and excited states of NH_{4}: Electron propagator and
   quantum defect analysis
AU J.V.Ortiz, I.Martin, A.M.Velasco, and C.Lavin
PP 7949-7954

TE Products of the addition of water molecules to Al_{3}O_{3}^{-}
   clusters: Structure, bonding, and electron binding energies in
   Al_{3}O_{4}H_{2}^{-}, Al_{3}O_{5}H_{4}^{-}, Al_{3}O_{4}H_{2},
   and Al_{3}O_{5}H_{4}
AU Francisco J.Tenorio, Ian Murray, Ana Martinez,
   Kenneth J.Klabunde, and J.V.Ortiz
PP 7955-7962

TE Theoretical prediction of electronic structures of fully
   pi-conjugated zinc oligoporphyrins with curved surface structures
AU Yoichi Yamaguchi
PP 7963-7970

TE Quantum chemical density-functional theory calculations of the
   structures of defect C_{60} with four vacancies
AU Yun Hang Hu and Eli Ruckenstein
PP 7971-7975

TE Exploring the dynamics of hydrogen atom release from the
   radical-radical reaction of O(^{3}P) with C_{3}H_{5}
AU Sun-Kyu Joo, Lee-Kyoung Kwon, Hohjai Lee, and Jong-Ho Choi
PP 7976-7982

TE Formation of doubly positively charged diatomic ions of
   Mo_{2}^{2+} produced by Ar^{+} sputtering of an Mo metal surface
AU Klaus Franzreb, Richard C.Sobers, Jr., Jan Loerincik, and
   Peter Williams
PP 7983-7986

TE Calculation of the transport properties of carbon dioxide. II.
   Thermal conductivity and thermomagnetic effects
AU Steffen Bock, Eckard Bich, Eckhard Vogel, Alan S.Dickinson, and
   Velisa Vesovic
PP 7987-7997

TE Positive electron affinity of fullerenes: Its effect and origin
AU Ji Luo, L.-M.Peng, Z.Q.Xue, and J.L.Wu
PP 7998-8001

TE Quantum model simulations of symmetry breaking and control of
   bond selective dissociation of FHF^{-} using IR+UV laser pulses
AU Nadia Elghobashi, Leticia Gonzalez, and Joern Manz
PP 8002-8014

TE Mass analyzed threshold ionization spectroscopy of
   p-fluorostyrene
AU S.Georgiev, H.J.Neusser, and Tapas Chakraborty
PP 8015-8019

TE Ab initio study on structural and electronic properties of
   Ba_{n}O_{m} clusters
AU G.Chen, Z.F.Liu, and X.G.Gong
PP 8020-8024

TE Yield of electronically excited N_{2} molecules from the
   dissociative recombination of N_{2}H^{+} with e^{-}
AU Richard E.Rosati, Rainer Johnsen, and Michael F.Golde
PP 8025-8030

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

TE Mass transport following impulsive optical excitation
AU Tai-Huei Wei, Chi-Chen Wang, Tzung-Tao Wu, Chen-Wei Chen,
   Xin-Biao Li, Tzer-Hsiang Huang, Sidney Yang, and Tai-Ying Wei
PP 8031-8038

TE Adapting the nudged elastic band method for determining
   minimum-energy paths of chemical reactions in enzymes
AU Li Xie, Haiyan Liu, and Weitao Yang
PP 8039-8052

TE Fictive temperature, cooling rate, and viscosity of glasses
AU Yuanzheng Yue, Renate von der Ohe, and Soren Lund Jensen
PP 8053-8059

TE Equation of state and structural changes in
   diaminodinitroethylene under compression
AU Suhithi M.Peiris, Chak P.Wong, and Frank J.Zerilli
PP 8060-8066

TE A pulse sequence for directly measuring the anharmonicities of
   coupled vibrations: Two-quantum two-dimensional infrared
   spectroscopy
AU Eric C.Fulmer, Prabuddha Mukherjee, Amber T.Krummel, and
   Martin T.Zanni
PP 8067-8078

TE Pattern formation in excitable media with
   concentration-dependent diffusivities
AU Marc R.Roussel and Jichang Wang
PP 8079-8088

TE Collective dynamics in molten potassium: An inelastic x-ray
   scattering study
AU A.Monaco, T.Scopigno, P.Benassi, A.Giugni, G.Monaco, M.Nardone,
   G.Ruocco, and M.Sampoli
PP 8089-8094

TE Activated radiationless decay of rhodamine-3B: Nonequilibrium
   polarization effects in viscous solvents
AU Jose A.B.Ferreira and Silvia M.B.Costa
PP 8095-8106

TE Combined electronic structure/molecular dynamics approach for
   ultrafast infrared spectroscopy of dilute HOD in liquid H_{2}O
   and D_{2}O
AU S.A.Corcelli, C.P.Lawrence, and J.L.Skinner
PP 8107-8117

TE Kinetics of Ca^{2+} complexation with some carbohydrates in
   aqueous solutions
AU E.Baucke, R.Behrends, K.Fuchs, R.Hagen, and U.Kaatze
PP 8118-8124

TE Simulations of time-dependent fluorescence in nano-confined
   solvents
AU Ward H.Thompson
PP 8125-8133

TE Comparison of kinetic Monte Carlo and molecular dynamics
   simulations of diffusion in a model glass former
AU Thomas F.Middleton and David J.Wales
PP 8134-8143

TE Onset of decoherence: Six-wave mixing measurements of
   vibrational decoherence on the excited electronic state of I_{2}
   in solid argon
AU Z.Bihary, M.Karavitis, and V.Ara Apkarian
PP 8144-8156

TE A path integral influence functional for excess electron in
   fluids: Density-functional formulation
AU Tomonari Sumi and Hideo Sekino
PP 8157-8165

TE Rapid fluorescence quenching of S_{2}-xanthione by
   3,3-diethylpentane in perfluorohydrocarbons
AU Ewa Krystkowiak
PP 8166-8171

Surfaces, Interfaces, and Materials

TE Molecular dynamics simulations of transport and separation of
   carbon dioxide-alkane mixtures in carbon nanopores
AU Mahnaz Firouzi, Kh.Molaai Nezhad, Theodore T.Tsotsis, and
   Muhammad Sahimi
PP 8172-8185

TE Characterization of the molecular parameters determining charge
   transport in anthradithiophene
AU O.Kwon, V.Coropceanu, N.E.Gruhn, J.C.Durivage, J.G.Laquindanum,
   H.E.Katz, J.Cornil, and J.L.Bredas
PP 8186-8194

TE Dynamics of caged ions in glassy ionic conductors
AU J.Habasaki, K.L.Ngai, and Y.Hiwatari
PP 8195-8200

TE Signatures of beta-sheet secondary structures in linear and
   two-dimensional infrared spectroscopy
AU Christopher M.Cheatum, Andrei Tokmakoff, and Jasper Knoester
PP 8201-8215

TE Atomic hydrogen interaction with Ru(10_10)
AU E.Vesselli, G.Comelli, and R.Rosei
PP 8216-8221

TE Different adsorption structures of pyridine on Si(001) and
   Ge(001) surfaces
AU Hyung-Jin Kim and Jun-Hyung Cho
PP 8222-8225

TE Dissociative photoionization of N_{2}O in the region of the
   N_{2}O^{+}(B ^{2}Pi) state studied by ion-electron velocity
   vector correlation
AU M.Lebech, J.C.Houver, D.Dowek, and R.R.Lucchese
PP 8226-8240

TE Simplified crossover droplet model for adsorption of pure fluids
   in slit pores
AU S.B.Kiselev and J.F.Ely
PP 8241-8252

Polymers, Biopolymers, and Complex Systems

TE Amplification of chirality in helical supramolecular polymers
   beyond the long-chain limit
AU Jeroen van Gestel, Paul van der Schoot, and M.A.J.Michels
PP 8253-8261

TE Mesoscopic model for diffusion-influenced reaction dynamics
AU Kay Tucci and Raymond Kapral
PP 8262-8270

TE Folding of small proteins using a single continuous potential
AU Seung-Yeon Kim, Julian Lee, and Jooyoung Lee
PP 8271-8276

TE Relaxation processes in mixtures of liquid crystals and polymers
   near phase boundaries and during phase separation
AU E.Freyssingeas, M.Graca, S.A.Wieczorek, and R.Holyst
PP 8277-8282

TE Jamming concepts in cold polymeric glasses
AU Tsuyoshi Koga and Sam F.Edwards
PP 8283-8291

TE A finite-size scaling study of a model of globular proteins
AU D.L.Pagan, M.E.Gracheva, and J.D.Gunton
PP 8292-8298

TE Bulk and interfacial properties of binary polymer mixtures
AU P.Bryk and S.Sokolowski
PP 8299-8306

TE Thermodynamics of beta-amyloid fibril formation
AU G.Tiana, F.Simona, R.A.Broglia, and G.Colombo
PP 8307-8317

TE Crystal nucleation for a model of globular proteins
AU Andrey Shiryayev and James D.Gunton
PP 8318-8326

TE Density and energy relaxation in an open one-dimensional system
AU Prasanth P.Jose and Biman Bagchi
PP 8327-8333

	LETTERS TO THE EDITOR

Comments

TE Comment on "Group-theoretical analysis of the electronic
   structure data for molecular ions C_{60}^{N+|-} (I_{h}) derived
   from multipole expansion of the Coulomb interelectronic
   interactions" [J. Chem. Phys., v.119, 11429 (2003)]
AU A.V.Nikolaev and K.H.Michel
PP 8334