The Journal of Chemical Physics, 2004, V 120, N 21, 1 June.

COMMUNICATIONS

TE Preparation and photoelectron spectrum of the glycine molecular
   anion: Assignment to a dipole-bound electron species with a
   high-dipole moment, non-zwitterionic form of the neutral core
AU Eric G.Diken, Nathan I.Hammer, and Mark A.Johnson
PP 9899-9902

TE Many-body force field models based solely on pairwise Coulomb
   screening do not simultaneously reproduce correct gas-phase and
   condensed-phase polarizability limits
AU Timothy J.Giese and Darrin M.York
PP 9903-9906

TE A wave packet based statistical approach to complex-forming
   reactions
AU Shi Ying Lin and Hua Guo
PP 9907-9910

ARTICLES

Theoretical Methods and Algorithms

TE Minima hopping: An efficient search method for the global
   minimum of the potential energy surface of complex molecular
   systems
AU Stefan Goedecker
PP 9911-9917

TE Accurate reaction paths using a Hessian based
   predictor-corrector integrator
AU Hrant P.Hratchian and H.Bernhard Schlegel
PP 9918-9924

TE Coarse-grained controllability of wavepackets by free evolution
   and phase shifts
AU E.A.Shapiro, Misha Yu.Ivanov, and Yuly Billig
PP 9925-9933

TE Electric fields with ultrasoft pseudo-potentials: Applications
   to benzene and anthracene
AU Jaroslav Tobik and Andrea Dal Corso
PP 9934-9941

TE Efficient chemical kinetic modeling through neural network maps
AU Neil Shenvi, J.M.Geremia, and Herschel Rabitz
PP 9942-9951

TE Decomposition of nuclear magnetic resonance spin-spin coupling
   constants into active and passive orbital contributions
AU Juergen Graefenstein, Tell Tuttle, and Dieter Cremer
PP 9952-9968

TE On the importance of the "density per particle" (shape function)
   in the density functional theory
AU F.De Proft, P.W.Ayers, K.D.Sen, and P.Geerlings
PP 9969-9973

TE Highly accurate evaluation of atomic three-electron integrals of
   lowest orders
AU Frank E.Harris, Alexei M.Frolov, and Vedene H.Smith, Jr.
PP 9974-9983

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

TE Measurement-assisted coherent control
AU Jiangbin Gong and Stuart A.Rice
PP 9984-9988

TE Quantum scattering and adiabatic channel treatment of the
   low-energy and low-temperature capture of a rotating quadrupolar
   molecule by an ion
AU E.I.Dashevskaya, I.Litvin, E.E.Nikitin, and J.Troe
PP 9989-9997

TE The gas-phase chemiionization reaction between samarium and
   oxygen atoms: A theoretical study
AU Jozef Paulovic, Laura Gagliardi, John M.Dyke, and Kimihiko Hirao
PP 9998-10001

TE Fourier transform infrared emission spectra of MgH and MgD
AU A.Shayesteh, D.R.T.Appadoo, I.Gordon, R.J.Le Roy, and P.F.Bernath
PP 10002-10008

TE The outer valance orbital electron densities of cyclopentane by
   binary (e,2e) spectroscopy
AU J.K.Deng, G.Q.Li, F.Wang, G.L.Su, C.G.Ning, T.Zhang, X.G.Ren,
   Y.Wang, and Y.Zheng
PP 10009-10014

TE Intra- and intermolecular energy transfer in highly excited
   ozone complexes
AU Mikhail V.Ivanov, Sergy Yu.Grebenshchikov, and Reinhard Schinke
PP 10015-10024

TE Investigation of photoinduced electron transfer in model system
   of vitamin E-duroquinone by time-dependent density functional
   theory
AU Xiao-Hui Duan, Ze-Rong Li, Xiang-Yuan Li, and Liu-Ming Li
PP 10025-10032

TE Regularities in molecular properties of ground state stable
   diatomics
AU Andreas A.Zavitsas
PP 10033-10036

TE Infrared photodissociation spectroscopy of V^{+}(CO_{2})_{n} and
   V^{+}(CO_{2})_{n}Ar complexes
AU N.R.Walker, R.S.Walters, and M.A.Duncan
PP 10037-10045

TE A discrete time-dependent method for metastable atoms and
   molecules in intense fields
AU Liang-You Peng, J.F.McCann, Daniel Dundas, K.T.Taylor, and
   I.D.Williams
PP 10046-10055

TE Infrared spectra of X^{-}-CO_{2}-Ar cluster anions (X=Cl,Br,I)
AU J.Mathias Weber and H.Schneider
PP 10056-10061

TE Interaction of benzene thiol and thiolate with small gold
   clusters
AU Sara Letardi and Fabrizio Cleri
PP 10062-10068

TE Jahn-Teller effect in van der Waals complexes; Ar-C_{6}H_{6}^{+}
   and Ar-C_{6}D_{6}^{+}
AU Ad van der Avoird and Victor F.Lotrich
PP 10069-10083

TE Systematic ab initio calculations on the energetics and
   stability of covalent O_{4}
AU Ramon Hernandez-Lamoneda and Alejandro Ramirez-Solis
PP 10084-10088

TE A theoretical study of the fine and hyperfine interactions in
   the NCO and CNO radicals
AU Rajendra Prasad
PP 10089-10100

TE Hydrogen transfer in excited pyrrole-ammonia clusters
AU O.David, C.Dedonder-Lardeux, C.Jouvet, H.Kang, S.Martrenchard,
   T.Ebata, and A.L.Sobolewski
PP 10101-10110

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

TE Effect of anisotropic diffusion and external electric field on
   the rate of diffusion-controlled reactions
AU S.D.Traytak, A.V.Barzykin, and M.Tachiya
PP 10111-10117

TE Sum-frequency vibrational spectroscopy of chiral liquids off and
   close to electronic resonance and the antisymmetric Raman tensor
AU M.A.Belkin, Y.R.Shen, and R.A.Harris
PP 10118-10126

TE Transition state dynamics of N_{2}O_{4}<_->2NO_{2} in liquid
   state
AU Toshiko Kato
PP 10127-10132

TE Phase coexistence in polydisperse charged hard-sphere fluids:
   Mean spherical approximation
AU Yurij V.Kalyuzhnyi, Gerhard Kahl, and Peter T.Cummings
PP 10133-10145

TE Early chemistry in hot and dense nitromethane: Molecular
   dynamics simulations
AU M.Riad Manaa, Evan J.Reed, Laurence E.Fried, Giulia Galli, and
   Francois Gygi
PP 10146-10153

TE Ions in water: The microscopic structure of concentrated NaOH
   solutions
AU A.Botti, F.Bruni, S.Imberti, M.A.Ricci, and A.K.Soper
PP 10154-10162

TE The structure of methane hydrate under geological conditions a
   combined Rietveld and maximum entropy analysis
AU J.Baumert, C.Gutt, M.R.Johnson, J.S.Tse, D.D.Klug, and W.Press
PP 10163-10171

TE Structural properties of a calcium aluminosilicate glass from
   molecular-dynamics simulations: A finite size effects study
AU Patrick Ganster, Magali Benoit, Walter Kob, and Jean-Marc Delaye
PP 10172-10181

TE Spinodal and ideal glass limits for metastable liquids
AU Robin J.Speedy
PP 10182-10187

TE Shear stress relaxation in liquids
AU Janka Petravic
PP 10188-10193

TE Negative contributions in the velocity correlation function of
   supercooled liquid water
AU Alberto De Santis, Alessandro Ercoli, and Dario Rocca
PP 10194-10199

Surfaces, Interfaces, and Materials

TE The nuclear magnetic resonance line shapes of Xe in the cages of
   clathrate hydrates
AU Cynthia J.Jameson and Dirk Stueber
PP 10200-10214

TE Site-specific vibrational dynamics of the CD3zeta membrane
   peptide using heterodyned two-dimensional infrared photon echo
   spectroscopy
AU Prabuddha Mukherjee, Amber T.Krummel, Eric C.Fulmer,
   Itamar Kass, Isaiah T.Arkin, and Martin T.Zanni
PP 10215-10224

TE Physisorption of molecular oxygen on C_{60} thin films
AU P.G.Niklowitz, Z.Y.Li, A.P.Jardine, M.F.Luo, and W.Allison
PP 10225-10230

TE A molecular-dynamics study of structural and physical properties
   of nitromethane nanoparticles
AU Saman Alavi and Donald L.Thompson
PP 10231-10239

TE Modification of the surface electronic and chemical properties
   of Pt(111) by subsurface 3d transition metals
AU J.R.Kitchin, J.K.Norskov, M.A.Barteau, and J.G.Chen
PP 10240-10246

TE Theoretical studies of the kinetics of methane hydrate
   crystallization in external electromagnetic fields
AU Niall J.English and J.M.D.MacElroy
PP 10247-10256

TE Prototype reflectivity analyses of hydrogen storage levels in
   single-walled carbon nanotubes
AU Nick E.Tran, S.G.Lambrakos, P.G.Moore, M.Ashraf Imam, and
   C.S.Dulcey
PP 10257-10262

TE Adsorption and vibrational spectroscopy of ammonia at mordenite:
   Ab initio study
AU T.Bucko, J.Hafner, and L.Benco
PP 10263-10277

TE Relation between pressure shift and electric-field shift of
   single-molecule lines in a polymer glass
AU M.Bauer and L.Kador
PP 10278-10284

TE Molecular-dynamics analysis of the diffusion of molecular
   hydrogen in all-silica sodalite
AU A.W.C.van den Berg, S.T.Bromley, E.Flikkema, J.Wojdel,
   Th.Maschmeyer, and J.C.Jansen
PP 10285-10289

Polymers, Biopolymers, and Complex Systems

TE Monte Carlo simulation of dendrimers in variable solvent quality
AU G.Giupponi and D.M.A.Buzza
PP 10290-10298

TE Modification of statistical threading in two-component
   pseudorotaxane melts using the amphiphilic approach and
   variations in the confinement geometry
AU Sagar S.Rane, Wayne L.Mattice, and Coleen Pugh
PP 10299-10306

TE The role of attractive interactions in rod-sphere mixtures
AU Dmytro Antypov and Douglas J.Cleaver
PP 10307-10316

TE Theoretical study of the longitudinal first hyperpolarizability
   of polysilaacetylene
AU Denis Jacquemin, Eric A.Perpete, and Jean-Marie Andre
PP 10317-10327

TE Monte Carlo simulation of the self-assembly and phase behavior
   of semiflexible equilibrium polymers
AU Xinjiang Lue and James T.Kindt
PP 10328-10338

	LETTERS TO THE EDITOR

Notes

TE Variation of the secondary relaxation strength in a binary glass
   former
AU Gernot Kasper and Andreas Reiser
PP 10339-10340

Errata

TE Erratum: "Charge carrier mobility in quasi-one-dimensional
   systems: Application to a guanine stack" [J. Chem. Phys., v.119,
   5690 (2003)]
AU F.B.Beleznay, F.Bogar, and J.Ladik
PP 10341