The Journal of Chemical Physics, 2002, V 116, N 22, June 8.

Theoretical Methods and Algorithms

TE New exchange-correlation density functionals: The role of the
kinetic-energy density
AU A.Daniel Boese and Nicholas C.Handy
PP 9559-9569

TE A correlation of exchange energy-exchange potential at the
nucleus in atoms
AU K.D.Sen
PP 9570-9573

TE Kinetics of escape through a small hole
AU Igor V.Grigoriev, Yurii A.Makhnovskii,
Alexander M.Berezhkovskii, and Vladimir Yu.Zitserman
PP 9574-9577

TE Simple one-electron quantum capping potentials for use in hybrid
QM/MM studies of biological molecules
AU Gino A.DiLabio, Margaret M.Hurley, and Phillip A.Christiansen
PP 9578-9584

TE Four-component relativistic configuration-interaction
calculation using the reduced frozen-core approximation
AU Yoshihiro Watanabe and Osamu Matsuoka
PP 9585-9590

TE On the required shape corrections to the local density and
generalized gradient approximations to the Kohn-Sham potentials
for molecular response calculations of (hyper)polarizabilities
and excitation energies
AU Myrta Gruening, Oleg V.Gritsenko, Stan J.A.van Gisbergen,
and Evert Jan Baerends
PP 9591-9601

TE Flexible constraints: An adiabatic treatment of quantum degrees
of freedom, with application to the flexible and polarizable
mobile charge densities in harmonic oscillators model for water
AU Berk Hess, Humberto Saint-Martin, and Herman J.C.Berendsen
PP 9602-9610

TE Calculation of third-rank molecular hypermagnetizabilities by
continuous transformation of the origin of the current density
AU M.C.Caputo and P.Lazzeretti
PP 9611-9615

TE Stochastic molecular dynamics: A combined Monte Carlo and
molecular dynamics technique for isothermal simulations
AU Phil Attard
PP 9616-9619

TE A critical note on density functional theory studies on rare-gas
dimers
AU Tanja van Mourik and Robert J.Gdanitz
PP 9620-9623

TE Efficient methods to calculate dynamic hyperpolarizability
tensors by time-dependent density-functional theory
AU Habbo Hait Heinze, Fabio Della Sala, and Andreas Goerling
PP 9624-9640

TE Wavelet approximation of correlated wave functions. I. Basics
AU Heinz-Juergen Flad, Wolfgang Hackbusch, Dietmar Kolb,
and Reinhold Schneider
PP 9641-9657

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

TE The influence of internal degrees of freedom on the unimolecular
decay of the molecule-cluster compound Au_{8}^{+}CH_{3}OH
AU M.Vogel, K.Hansen, A.Herlert, L.Schweikhard, and C.Walther
PP 9658-9662

TE Microsolvation of small anions by aromatic molecules: An
exploratory study
AU K.Le Barbu, J.Schiedt, R.Weinkauf, E.W.Schlag, J.M.Nilles,
S.-J.Xu, O.C.Thomas, and K.H.Bowen
PP 9663-9671

TE Anion-aromatic molecule complex. Ab initio study of the
benzene-O_{2} anion
AU A.F.Jalbout and L.Adamowicz
PP 9672-9676

TE Theoretical studies of the vibrational states of Ne_{2}SH and
Ne_{2}OH (A~ ^{2}Sigma^{+})
AU Hee-Seung Lee and Anne B.McCoy
PP 9677-9689

TE Photo-induced intra-complex reactions in
Mg^{+}-2,2,2-trifluoroethanol
AU Wenyue Guo, Haichuan Liu, and Shihe Yang
PP 9690-9696

TE Suppression of decomposition of aniline cation in intense laser
fields by cluster formation with ammonia molecules
AU Jun Watanabe, Ryuji Itakura, Akiyoshi Hishikawa, and Kaoru Yamanouchi
PP 9697-9702

TE Nickel clusters: The influence of adsorbates on magnetic moments
AU Mark B.Knickelbein
PP 9703-9711

TE Mono-halobenzenes anion fragmentation induced by atom-molecule
electron-transfer collisions
AU R.F.M.Lobo, P.Lima~o Vieira, S.S.M.C.Godinho, and M.J.Calhorda
PP 9712-9720

TE Unimolecular decomposition of nitrooxyalkyl radicals from
NO_{3}-isoprene reaction
AU Dan Zhang and Renyi Zhang
PP 9721-9728

TE Vibration and two-photon absorption
AU David M.Bishop, Josep M.Luis, and Bernard Kirtman
PP 9729-9739

TE A theoretical study of the azide (N_{3}) doublet states. A new
route to tetraazatetrahedrane (N_{4}): N+N_{3}-->N_{4}
AU Martina Bittererova, Henric Oestmark, and Tore Brinck
PP 9740-9748

TE The vibrational energies of ozone up to the dissociation
threshold: Dynamics calculations on an accurate potential energy
surface
AU Ruediger Siebert, Paul Fleurat-Lessard, Reinhard Schinke,
Martina Bittererova, and S.C.Farantos
PP 9749-9767

TE Velocity modulation laser absorption spectroscopy of the A
^{2}Pi_{i}<--X ^{2}Sigma^{+} transition of the CS^{+} cation
AU Yuyan Liu, Chuanxi Duan, JinJun Liu, Ling Wu, Chaoxiong Xu,
Yangqin Chen, P.A.Hamilton, and P.B.Davies
PP 9768-9775

TE State-to-state energy transfer of NH(X ^{3}Sigma^{-},v=0,J,N) in
collisions with He and N_{2}
AU Jan Leo Rinnenthal and Karl-Heinz Gericke
PP 9776-9791

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

TE The Green's function for multistate Schroedinger-type equation.
Magnetic-field effects in radical pair recombination in the
presence of interaction potential
AU A.I.Shushin
PP 9792-9801

TE Probing single molecule kinetics by photon arrival trajectories
AU Valeri Barsegov and Shaul Mukamel
PP 9802-9810

TE Derivation of an improved simple point charge model for liquid
water: SPC/A and SPC/L
AU Alice Glaettli, Xavier Daura, and Wilfred F.van Gunsteren
PP 9811-9828

TE Excitation of torsional modes of proteins via collisional energy
transfer: A quantum dynamical approach
AU David C.Clary and Anthony J.H.M.Meijer
PP 9829-9838

TE Effect of pressure on the alpha relaxation in glycerol and xylitol
AU M.Paluch, R.Casalini, S.Hensel-Bielowka, and C.M.Roland
PP 9839-9844

TE A self-consistent weighted-density-functional approach to the
structure of simple fluids
AU Chandra N.Patra and Swapan K.Ghosh
PP 9845-9849

Surfaces, Interfaces, and Materials

TE Surface modification of C_{60} by ion irradiation studied with
photoelectron spectroscopy
AU P.Reinke and P.Oelhafen
PP 9850-9855

TE Interaction of HOCl with a chlorinated ice surface to produce
molecular chlorine: An ab-initio study
AU Silvia Casassa and Cesare Pisani
PP 9856-9864

TE Kinetics of fluctuational deliquescence
AU Y.S.Djikaev
PP 9865-9874

TE A generalized scaling of a chiral index for molecules
AU Miklos Solymosi, Robert J.Low, Martin Grayson, and Maureen P.Neal
PP 9875-9881

TE Decoupling of the dc conductivity and (alpha-) structural
relaxation time in a fragile glass-forming liquid under high pressure
AU Tatiana Psurek, Stella Hensel-Bielowka, Jerzy Ziolo, and Marian Paluch
PP 9882-9888

TE Photoluminescence of silanone and dioxasilyrane groups in
silicon oxides: A theoretical study
AU A.S.Zyubin, A.M.Mebel, S.H.Lin, and Yu.D.Glinka
PP 9889-9896

TE Photolysis of intrasilicalite I_{2}: Spectroscopy and dynamics
AU David B.Pedersen and Eric Weitz
PP 9897-9906

TE A quantum chemical study of the self-directed growth mechanism
of styrene and propylene molecular nanowires on the silicon
(100) 2x1 surface
AU Jeung Ku Kang and Charles B.Musgrave
PP 9907-9913

TE First principles study of Pt adhesion and growth on SrO- and
TiO_{2}-terminated SrTiO_{3}(100)
AU Aravind Asthagiri and David S.Sholl
PP 9914-9925

Polymers, Biopolymers, and Complex Systems

TE Multiscaling in a long semiflexible polymer chain in two
dimensions
AU Natsuhiko Yoshinaga, Kenichi Yoshikawa, and Satoru Kidoaki
PP 9926-9929

TE Chain conformations and correlations in thin polymer films: A
Monte Carlo study
AU M.Mueller
PP 9930-9938

TE Evidence for size-dependent mechanical properties from
simulations of nanoscopic polymeric structures
AU Thomas R.Boehme and Juan J.de Pablo
PP 9939-9951

TE Channel-facilitated membrane transport: Transit probability and
interaction with the channel
AU Alexander M.Berezhkovskii, Mark A.Pustovoit, and Sergey M.Bezrukov
PP 9952-9956

TE A molecular-dynamics simulation study of the influence of
attractive dispersion interactions on the phase behavior of
rigid bead-necklace molecules
AU Pu Tian and Grant D.Smith
PP 9957-9963

TE A first-order transition in the charge-induced conformational
changes of polymers
AU Yi Mao, Alexander L.Burin, Mark A.Ratner, and Martin F.Jarrold
PP 9964-9974

TE Langevin dynamics simulation of counterion distribution around
isolated flexible polyelectrolyte chains
AU S.Liu and M.Muthukumar
PP 9975-9982

TE New patterns of polymer blend miscibility associated with
monomer shape and size asymmetry
AU Jacek Dudowicz, Karl F.Freed, and Jack F.Douglas
PP 9983-9996

TE On the relation of protein dynamics and exciton relaxation in
pigment-protein complexes: An estimation of the spectral density
and a theory for the calculation of optical spectra
AU Thomas Renger and R.A.Marcus
PP 9997-10019

TE Molecular weight dependence of segmental alignment in a sheared
polymer melt: A deuterium nuclear magnetic resonance investigation
AU Ryan J.Cormier and Paul T.Callaghan
PP 10020-10029