The Journal of Chemical Physics, 2002, V 116, N 20, May 22.
ARTICLES
Theoretical Methods and Algorithms
TE Symplectic quaternion scheme for biophysical molecular dynamics
AU T.F.Miller III, M.Eleftheriou, P.Pattnaik, A.Ndirango, D.Newns,
and G.J.Martyna
PP 8649-8659
TE Nonadiabatic unimolecular reaction kinetic theory based on l
th-order semi-Markov model
AU Akio Kawano, Osamu Takahashi, and Ko Saito
PP 8660-8676
TE Ensemble representable densities for atoms and molecules. III.
Analysis of polarized neutron diffraction experiments when
several Zeeman levels are populated
AU P.Cassam-Chenaie
PP 8677-8690
TE A general framework for discrete variable representation basis sets
AU Robert G.Littlejohn, Matthew Cargo, Tucker Carrington, Jr.,
Kevin A.Mitchell, and Bill Poirier
PP 8691-8703
TE Extension of quantized Hamilton dynamics to higher orders
AU E.Pahl and O.V.Prezhdo
PP 8704-8712
TE A reaction path Hamiltonian defined on a Newton path
AU Javier Gonzalez, Xavier Gimenez, and Josep Maria Bofill
PP 8713-8722
TE Systematic corrections to the equivalent core model
AU Mattias N.R.Wohlfarth and Lorenz S.Cederbaum
PP 8723-8730
TE Variational principles for describing chemical reactions:
Condensed reactivity indices
AU Paul W.Ayers, Robert C.Morrison, and Ram K.Roy
PP 8731-8744
TE Density-of-states Monte Carlo method for simulation of fluids
AU Qiliang Yan, Roland Faller, and Juan J.de Pablo
PP 8745-8749
TE Puddle-skimming: An efficient sampling of multidimensional
configuration space
AU Jay A.Rahman and John C.Tully
PP 8750-8760
TE Assessment of time-dependent density-functional theory for the
calculation of critical features in the absorption spectra of a
series of aromatic donor-acceptor systems
AU Christine Jamorski, James B.Foresman, Carlo Thilgen, and Hans-Peter Luethi
PP 8761-8771
TE Low-order scaling local electron correlation methods. V.
Connected triples beyond (T): Linear scaling local CCSDT-1b
AU Martin Schuetz
PP 8772-8785
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Translational dynamics of a cold water cluster in the presence
of an external uniform electric field
AU Alice Vegiri
PP 8786-8798
TE Quantum control of molecular handedness in a randomly oriented
racemic mixture using three polarization components of electric fields
AU Kunihito Hoki, Leticia Gonzalez, and Yuichi Fujimura
PP 8799-8802
TE Vacuum ultraviolet laser pulsed field ionization photoelectron
study of cis-2-butene
AU H.K.Woo, Jiping Zhan, K.-C.Lau, C.Y.Ng, and Yu-San Cheung
PP 8803-8808
TE Conformation-selective photoionization of covalently-linked
diaryl compounds: Excimer-mediated one-color two-photon
ionization in seeded beams of 1,3-diphenylpropane
AU Jae Kwang Lee, Richard H.Judge, Bong Hyun Boo, and Edward C.Lim
PP 8809-8816
TE Unraveling the highly overlapping A~ ^{2}B_{2}-B~ ^{2}A_{1}
photoelectron bands of Cl_{2}O: Nonadiabatic effects due to
conical intersection
AU Susanta Mahapatra
PP 8817-8826
TE Metal/Alq_{3} interactions in organic light emitting devices:
The different roles of Mg, Al, and Li atoms
AU R.Q.Zhang, W.C.Lu, C.S.Lee, L.S.Hung, and S.T.Lee
PP 8827-8837
TE On the electronic structure of Cm(H_{2}O)_{n}^{3+} (n=1,2,4,6)
by all-electron Dirac-Hartree-Fock calculations
AU Yuji Mochizuki and Hiroshi Tatewaki
PP 8838-8842
TE Visible emission from the vibrationally hot C_{2}H radical
following vacuum-ultraviolet photolysis of acetylene: Experiment
and theory
AU S.Boye, A.Campos, S.Douin, C.Fellows, D.Gauyacq, N.Shafizadeh,
Ph.Halvick, and M.Boggio-Pasqua
PP 8843-8855
TE The significance of cluster lifetime in nucleation theory
AU Jonathan C.Barrett
PP 8856-8862
TE Theoretical studies of cross sections and photoelectron angular
distributions in the valence photoionization of molecular oxygen
AU Ping Lin and Robert R.Lucchese
PP 8863-8875
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Dynamics of melting and stability of ice 1h: Molecular-dynamics
simulations of the SPC/E model of water
AU S.C.Gay, E.J.Smith, and A.D.J.Haymet
PP 8876-8880
TE Observation of discrete energy states of weakly confined vibron
in solid parahydrogen
AU Hiroyuki Katsuki, Toshihiro Nakamura, and Takamasa Momose
PP 8881-8892
TE Investigations of excitation energy transfer and intramolecular
interactions in a nitrogen corded distrylbenzene dendrimer system
AU O.Varnavski, I.D.W.Samuel, L.-O.Palsson, R.Beavington, P.L.Burn,
and T.Goodson III
PP 8893-8903
TE Molecular dynamics study of the vibrational relaxation of OClO
in bulk liquids
AU Ilya Chorny, John Vieceli, and Ilan Benjamin
PP 8904-8911
TE Calculations of Xe line shapes in model nanochannels: Grand
canonical Monte Carlo averaging of the ^{129}Xe nuclear magnetic
resonance chemical shift tensor
AU Cynthia J.Jameson
PP 8912-8929
TE Molecular dynamics study of the photodissociation of OClO in
bulk liquids
AU Ilya Chorny, John Vieceli, and Ilan Benjamin
PP 8930-8937
TE Path integral simulations of quantum Lennard-Jones solids
AU Charusita Chakravarty
PP 8938-8947
TE Phase transitions of one-component fluids adsorbed in random
porous media: Monte Carlo simulations
AU J.K.Brennan and W.Dong
PP 8948-8958
Surfaces, Interfaces, and Materials
TE Optical dephasing in doped organic glasses over a wide
(0.35-100 K) temperature range: Solid toluene doped with
Zn-octaethylporphine
AU Yu.G.Vainer, M.A.Kol'chenko, A.V.Naumov, R.I.Personov,
S.J.Zilker, and D.Haarer
PP 8959-8965
TE Compartmentalized CN_{x} nanotubes: Chemistry, morphology, and growth
AU S.Trasobares, O.Stephan, C.Colliex, W.K.Hsu, H.W.Kroto,
and D.R.M.Walton
PP 8966-8972
TE Density-functional theory studies of acetone and propanal
hydrogenation on Pt(111)
AU R.Alcala, J.Greeley, M.Mavrikakis, and J.A.Dumesic
PP 8973-8980
TE Adsorption of ammonia on the gold (111) surface
AU Ante Bilic, Jeffrey R.Reimers, Noel S.Hush, and Juergen Hafner
PP 8981-8987
TE Adsorption of alpha-pyridone on Cu(110)
AU D.J.Frankel, Q.Chen, and N.V.Richardson
PP 8988-8993
TE Effects of long-range interactions in cyclic cluster
calculations of metal oxides
AU Florian Janetzko, Thomas Bredow, and Karl Jug
PP 8994-9004
TE Classical dynamics of dissociative adsorption for a nonactivated
system: The role of zero point energy
AU H.F.Busnengo, C.Crespos, W.Dong, J.C.Rayez, and A.Salin
PP 9005-9013
TE Ab initio simulations of oxygen atom insertion and
substitutional doping of carbon nanotubes
AU David J.Mann and Mathew D.Halls
PP 9014-9020
TE Spiral waves and formation of low work function areas in
catalytic NO reduction with hydrogen on a Rh(111) surface
AU A.Schaak and R.Imbihl
PP 9021-9027
Polymers, Biopolymers, and Complex Systems
TE Nematic textures in F-actin
AU P.Das, J.Roy, N.Chakrabarti, S.Basu, and U.Das
PP 9028-9035
TE A vanishing nucleation barrier for the n-alkane
rotator-to-crystal transformation
AU Amy B.Herhold, H.E.King, Jr., and E.B.Sirota
PP 9036-9050
TE Colloid aggregation induced by oppositely charged polyions
AU Ludger Harnau and Jean-Pierre Hansen
PP 9051-9057
TE On the Hamiltonian replica exchange method for efficient
sampling of biomolecular systems: Application to protein
structure prediction
AU Hiroaki Fukunishi, Osamu Watanabe, and Shoji Takada
PP 9058-9067
TE Kinetics of volume phase transition in
poly(N-isopropylacrylamide) gels
AU Takaharu Okajima, Ichiro Harada, Kazufumi Nishio,
and Shunsuke Hirotsu
PP 9068-9077
TE Magnetoviscosity and orientational order parameters of dilute
ferrofluids
AU Patrick Ilg, Martin Kroeger, and Siegfried Hess
PP 9078-9088
TE Influence of spatially heterogeneous dynamics on physical aging
of polystyrene
AU Courtney T.Thurau and M.D.Ediger
PP 9089-9099
TE How does the chain extension of poly (acrylic acid) scale in
aqueous solution? A combined study with light scattering and
computer simulation
AU Dirk Reith, Beate Mueller, Florian Mueller-Plathe, and Simone Wiegand
PP 9100-9106
TE A study of orientational ordering in a fluid of dipolar
Gay-Berne molecules using density-functional theory
AU Szabolcs Varga, Istvan Szalai, Janos Liszi, and George Jackson
PP 9107-9119
TE A hydrodynamic theory for solutions of nonhomogeneous nematic
liquid crystalline polymers of different configurations
AU Qi Wang
PP 9120-9136