The Journal of Chemical Physics, 2002, V 117, N 1, July 1.

TE Quantum chemical study of pi-pi stacking interactions of the
bacteriochlorophyll dimer in the photosynthetic reaction center
of Rhodobacter sphaeroides
AU Yanli Wang and Xiche Hu
PP 1-4

TE Depolarization as a probe for ultrafast reorientation of
diatomics in condensed phase: ClF versus I_{2} in rare gas solids
AU M.Bargheer, M.Guehr, and N.Schwentner
PP 5-8

TE Structure of the exact wave function. V. Iterative configuration
interaction method for molecular systems within finite basis
AU Hiroshi Nakatsuji and Masahiro Ehara
PP 9-12

ARTICLES

Theoretical Methods and Algorithms

TE A second-order, quadratically convergent multiconfigurational
self-consistent field polarizable continuum model for equilibrium and 
nonequilibrium solvation
AU Roberto Cammi, Luca Frediani, Benedetta Mennucci, Jacopo Tomasi,
Kenneth Ruud, and Kurt V.Mikkelsen
PP 13-26

TE Bessel discrete variable representation bases
AU Robert G.Littlejohn and Matthew Cargo
PP 27-36

TE An Airy discrete variable representation basis
AU Robert G.Littlejohn and Matthew Cargo
PP 37-42

TE New developments in the polarizable continuum model for quantum
mechanical and classical calculations on molecules in solution
AU Maurizio Cossi, Giovanni Scalmani, Nadia Rega, and Vincenzo Barone
PP 43-54

TE On the oscillator strength sums S(+-1) of atoms and ions
AU Toshikatsu Koga and Hisashi Matsuyama
PP 55-58

TE Tetrahedrally invariant discrete variable representation basis
on the sphere
AU Matthew Cargo and Robert G.Littlejohn
PP 59-66

TE Variational density matrix functional theory calculations with
the lowest-order Yasuda functional
AU Jerzy Cioslowski and Katarzyna Pernal
PP 67-71

TE Correlation in time-dependent density-functional theory
AU Paul Hessler, Neepa T.Maitra, and Kieron Burke
PP 72-81

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

TE Theoretical and experimental studies of the structures of 12-,
13-, and 14-atom bimetallic nickel/aluminum clusters
AU E.F.Rexer, J.Jellinek, E.B.Krissinel, E.K.Parks, and S.J.Riley
PP 82-94

TE Locating the Al atom in Ni_{14}Al-Ni_{19}Al clusters
AU E.K.Parks, E.F.Rexer, and S.J.Riley
PP 95-99

TE Stereodynamics and control effects in the ultraviolet photolysis
of Ar-HBr
AU R.Prosmiti and A.Garcia-Vela
PP 100-109

TE The hydration structure of the lithium ion
AU Hannes H.Loeffler and Bernd M.Rode
PP 110-117

TE Electronic and rotational energy transfer in
F(^{2}P_{1/2})+H_{2} collisions at ultracold temperatures
AU Roman Krems and Alexander Dalgarno
PP 118-123

TE Dissociation dynamics of gauche and anti conformations of 1-iodopropane ions 
prepared selectively by vacuum-ultraviolet mass-analyzed threshold ionization 
spectrometry: Photodissociation at 426 and 355 nm
AU Sang Tae Park and Myung Soo Kim
PP 124-131

TE Guided ion beam studies of the reaction of Ni_{n}^{+} (n=2-16)
with D_{2}: Nickel cluster-deuteride bond energies
AU Fuyi Liu, Rohana Liyanage, and P.B.Armentrout
PP 132-141

TE High-spin electronic interaction of small lithium and sodium
cluster formation in the excited states
AU Shigeru Hotta, Kentaro Doi, Koichi Nakamura, and Akitomo Tachibana
PP 142-152

TE Photodissociation dynamics of cyclopropane at 157 nm
AU Chia C.Wang, Yuan T.Lee, Jim J.Lin, Jinian Shu, Ying-Yu Lee, and
Xueming Yang
PP 153-160

TE Absolute cross sections for electron impact ionization of NO_{2}
AU C.Q.Jiao, C.A.DeJoseph, Jr., and A.Garscadden
PP 161-165

TE Resonance and reversibility of vibrational relaxation of HF in
high temperature Ar bath gas
AU Roman V.Krems, Alexei A.Buchachenko, Nikola Markovic, and
Sture Nordholm
PP 166-171

TE Time-dependent quantum wave packet study of H+HCN-->H_{2}+CN reaction
AU Wan-Yong Ma, Ke-Li Han, Ming L.Wang, and John Z.H.Zhang
PP 172-176

TE Photoexcitation of LiH_{2}^{+} from selected initial states: A
time-dependent model
AU M.Satta, E.Bodo, R.Martinazzo, and F.A.Gianturco
PP 177-186

TE Perturbation-facilitated optical-optical double resonance spectroscopy of the 
h0_{u}^{-}(^{3}P_{1}) and H1_{u}(^{3}P_{1}) ion-pair states of I_{2}
AU Satoshi Motohiro, Shinsuke Nakajima, and Takashi Ishiwata
PP 187-196

TE Electron impact ionization of water molecule
AU C.Champion, J.Hanssen, and P.A.Hervieux
PP 197-204

TE Electronic structure and bonding in metal porphyrins, metal=Fe,
Co, Ni, Cu, Zn
AU Meng-Sheng Liao and Steve Scheiner
PP 205-219

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

TE Near-criticality in dilute binary mixtures: Distribution of
azulene between coexisting liquid and vapor carbon dioxide
AU Leandro Bronstein, Diego P.Fernandez, and Roberto Fernandez-Prini
PP 220-225

TE Reactivity of Ti(IV) sites in Ti-zeolites: An embedded cluster
approach
AU Alessandro Damin, Silvia Bordiga, Adriano Zecchina, and Carlo Lamberti
PP 226-237

TE Broad Raman scattering and luminescence in beta-carotene solution
AU R.Nakamura, S.Yamamoto, and J.Nakahara
PP 238-247

TE Monte Carlo microsolvation simulations for excited states using
a mixed-Hamiltonian model with polarizable and vibrating waters:
Applications to the blueshift of the H_{2}CO ^{1}(pi^{*}<--n) excitation
AU Y.Kawashima, M.Dupuis, and K.Hirao
PP 248-257

TE Binary reaction of nonpassively advected particles immersed in
turbulent flows
AU Ramon Reigada, Francesc Sagues, and Jose M.Sancho
PP 258-265

TE On the Chemla effect in molten alkali nitrates
AU Mauro C.C.Ribeiro
PP 266-276

TE Three-body hypernetted-chain equation and its numerical solution
AU Kang Kim and Toyonori Munakata
PP 277-281

TE Phase relaxation in a many-body system of diffusing spins: Slow
motional limit
AU Alexander A.Nevzorov and Jack H.Freed
PP 282-287

TE Statistical mechanical models with effective potentials:
Definitions, applications, and thermodynamic consequences
AU Frank H.Stillinger, Hajime Sakai, and Salvatore Torquato
PP 288-296

TE Equi-g(r) sequence of systems derived from the square-well potential
AU H.Sakai, F.H.Stillinger, and S.Torquato
PP 297-307

TE In situ structural properties of N_{2}-, O_{2}-, and
air-clathrates by neutron diffraction
AU Bertrand Chazallon and Werner F.Kuhs
PP 308-320

Surfaces, Interfaces, and Materials

TE Spontaneous dissociation of a conjugated molecule on the Si(100)
surface
AU R.Lin, M.Galili, U.J.Quaade, M.Brandbyge, T.Bjornholm,
A.Degli Esposti, F.Biscarini, and K.Stokbro
PP 321-330

TE Critical exponents of a two-reaction model between monomers
AU E.C.da Costa and W.Figueiredo
PP 331-336

TE Canonical Monte Carlo simulations of the fluctuating-charge
molecular water between charged surfaces
AU Kun-Lin Yang, Sotira Yiacoumi, and Costas Tsouris
PP 337-345

TE Mechanism of low-energy electron stimulated desorption of O^{-}
from hydrogenated and hydrogen-free diamond surfaces exposed to activated oxygen
AU A.Laikhtman, Y.Le Coat, M.Hadj Hamou, R.Azria, and A.Hoffman
PP 346-352

TE Small gold clusters on stoichiometric and defected TiO_{2}
anatase (101) and their interaction with CO: A density functional study
AU Andrea Vittadini and Annabella Selloni
PP 353-361

TE Surface anchoring on layers of grafted liquid-crystalline chain
molecules: A computer simulation
AU Harald Lange and Friederike Schmid
PP 362-368

TE Confined water in the low hydration regime
AU P.Gallo, M.Rapinesi, and M.Rovere
PP 369-375

TE Effects of solute properties and concentrations on liquid
crystals: N-(4-ethoxybenzylidene)-2,6-dideutero-4-n-butylaniline
AU Raymond T.Syvitski, Monita Y.-M.Pau, and E.Elliott Burnell
PP 376-384

Polymers, Biopolymers, and Complex Systems
TE Crystal orbital calculation of coupled-perturbed Hartree-Fock
dynamic (hyper)polarizabilities for polydiacetylene and polybutatriene
AU Feng Long Gu, Yuriko Aoki, and David M.Bishop
PP 385-395

TE A pulsed field gradient nuclear magnetic resonance study of a
ternary homopolymer/diblock copolymer blend in the bicontinuous
microemulsion phase
AU Stefan Groeger, Frank Rittig, Frank Stallmach,
Kristoffer Almdal, Petr Stepanek, and Christine M.Papadakis
PP 396-406

TE Electrostatic potential of mean force between charged bovine
serum albumin molecules in aqueous NaCl solutions by
hypernetted-chain integral equation
AU Yang-Zheng Lin, Yi-Gui Li, and Jiu-Fang Lu
PP 407-412

TE Interparticle correlations due to electrostatic interactions: A
small angle x-ray and dynamic light scattering study. I. Apoferritin
AU W.Haeusler, A.Wilk, J.Gapinski, and A.Patkowski
PP 413-426

TE Network viscoelastic behavior in poly(ethylene oxide) melts: Effects of 
temperature and dissolved LiClO_{4} on network structure and dynamic behavior
AU R.Walter, J.C.Selser, M.Smith, R.Bogoslovov, and G.Piet
PP 427-440

TE Dynamic percolation theory for particle diffusion in a polymer
network
AU O.Duerr, T.Volz, W.Dieterich, and A.Nitzan
PP 441-447

TE Stability of the nematic phase of 4-n-pentyl-4'-cyanobiphenyl
studied by computer simulation using a hybrid model
AU Ivo Cacelli, Silvio Campanile, Giacomo Prampolini, and Alessandro Tani
PP 448-453

TE The role of long-lived dark states in the photoluminescence
dynamics of phenylene vinylene conjugated polymers
AU Sang-Hyun Lim, Thomas G.Bjorklund, Kevin M.Gaab, and Christopher J.Bardeen
PP 454-461

TE Association of two semiflexible polyelectrolytes by interchain
linkers: Theory and simulations
AU Itamar Borukhov, Kun-Chun Lee, Robijn F.Bruinsma,
William M.Gelbart, Andrea J.Liu, and Mark J.Stevens
PP 462-480

TE Concentration fluctuation in binary polymer blends: chi
parameter, spinodal and Ginzburg criterion
AU Zhen-Gang Wang
PP 481-500