The Journal of Chemical Physics, 2003, V 119, N 4, July 22.
COMMUNICATIONS
TE An improved density functional description of hard sphere
polymer fluids at low density
AU Jan Forsman and Clifford E.Woodward
PP 1889-1892
TE Double incoherent light scattering induced by molecular
interactions in binary mixtures
AU Yves Le Duff
PP 1893-1896
TE Ideal glass transitions in thin films: An energy landscape
perspective
AU Thomas M.Truskett and Venkat Ganesan
PP 1897-1900
ARTICLES
Theoretical Methods and Algorithms
TE Equation-of-motion coupled cluster method with full inclusion of
connected triple excitations for electron-attached states:
EA-EOM-CCSDT
AU Monika Musial and Rodney J.Bartlett
PP 1901-1908
TE Dose dependence of surface plasmon resonance of a Ti-SiO_{2}
nanoparticle composite
AU J.P.Zhao, Z.Y.Chen, and J.W.Rabalais
PP 1909-1915
TE Integral expressions satisfied by the gradient of density
functional potentials
AU D.P.Joubert
PP 1916-1921
TE On the perturbation of multiconfiguration wave functions
AU Zoltan Rolik, Agnes Szabados, and Peter R.Surjan
PP 1922-1928
TE Generalization of the Nose-Hoover approach
AU A.C.Branka, M.Kowalik, and K.W.Wojciechowski
PP 1929-1936
TE Physical interpretation and evaluation of the Kohn-Sham and
Dyson components of the epsilon-I relations between the
Kohn-Sham orbital energies and the ionization potentials
AU O.V.Gritsenko, B.Braieda, and E.J.Baerends
PP 1937-1950
TE Automated calculation of fundamental frequencies: Application to
AlH_{3} using the coupled-cluster singles-and-doubles with
perturbative triples method
AU T.A.Ruden, P.R.Taylor, and T.Helgaker
PP 1951-1960
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Nine-dimensional quantum molecular dynamics simulation of
intramolecular vibrational energy redistribution in the CHD_{3}
molecule with the help of coupled coherent states
AU Dmitrii V.Shalashilin and Mark S.Child
PP 1961-1969
TE The structures of fluorene-(H_{2}O)_{1,2} determined by
rotational coherence spectroscopy
AU David M.Laman, Alan G.Joly, and Douglas Ray
PP 1970-1977
TE Experimental and theoretical investigation of the production of
cations containing C-N bonds in the reaction of benzene with
atomic nitrogen ions
AU Marco Di Stefano, Marzio Rosi, Antonio Sgamellotti,
Daniela Ascenzi, Davide Bassi, Pietro Franceschi, and Paolo Tosi
PP 1978-1985
TE Microscopic two-fluid theory of rotational constants of the
OCS-H_{2} complex in ^{4}He droplets
AU Yongkyung Kwon and K.Birgitta Whaley
PP 1986-1995
TE Quantum/classical studies of O(^{3}P)+Ar-HCl collision dynamics
AU Lichang Wang and Anne B.McCoy
PP 1996-2003
TE Theoretical ab initio study of the electronic states of KrH and
KrH^{+}: Quantum defect and complex coordinate calculations on
the Rydberg states of KrH
AU Ioannis D.Petsalakis, Giannoula Theodorakopoulos, and
Robert J.Buenker
PP 2004-2013
TE Spin-orbit density functional theory calculations for heavy
metal monohydrides
AU Yoon Jeong Choi and Yoon Sup Lee
PP 2014-2019
TE Vibrational relaxation in I_{2}^{-}(Ar)_{n} (n=1,2,6,9) and
I_{2}^{-}(CO_{2})_{n} (n=1,4,5) clusters excited by femtosecond
stimulated emission pumping
AU Alison V.Davis, Roland Wester, Arthur E.Bragg, and
Daniel M.Neumark
PP 2020-2031
TE Photodissociation dynamics of azulene
AU Ming-Fu Lin, Cheng-Liang Huang, Yuan T.Lee, and Chi-Kung Ni
PP 2032-2036
TE The electronic spectroscopy and molecular structure of the HPCl
free radical: A potential III-V semiconductor growth intermediate
AU Brandon S.Tackett, Sheng-Gui He, Corey J.Evans,
Dennis J.Clouthier, and Richard H.Judge
PP 2037-2046
TE A study of the molecular structure and Renner-Teller effect in
the A~ ^{2}Pi_{u}-X~ ^{2}Pi_{g} electronic spectrum of
jet-cooled boron disulfide, BS_{2}
AU Sheng-Gui He, Corey J.Evans, and Dennis J.Clouthier
PP 2047-2056
TE A scaling rule for molecular electronic transition dipole
moments: Application to asymptotically allowed and forbidden
transitions
AU C.W.Johnston and J.J.A.M.van der Mullen
PP 2057-2061
TE Two-color photoassociation spectroscopy of the lowest triplet
potential of Na_{2}
AU Luis E.E.de Araujo, Jonathan D.Weinstein, Stephen D.Gensemer,
Fredrik K.Fatemi, Kevin M.Jones, Paul D.Lett, and Eite Tiesinga
PP 2062-2074
TE Ab initio studies of ClO_{x} reactions. VIII. Isomerization and
decomposition of ClO_{2} radicals and related bimolecular
processes
AU R.S.Zhu and M.C.Lin
PP 2075-2082
TE Atomic and molecular stabilization in two-frequency laser fields
AU Avijit Datta, S.S.Bhattacharyya, Sungyul Lee, and Bongsoo Kim
PP 2083-2087
TE An intermediate state representation approach to K-shell
ionization in molecules. II. Computational tests
AU Alexander Thiel, Jochen Schirmer, and Horst Koeppel
PP 2088-2101
TE State-of-the-art correlated ab initio potential energy curves
for heavy rare gas dimers: Ar_{2}, Kr_{2}, and Xe_{2}
AU Petr Slavicek, Rene Kalus, Petr Paska, Iva Odvarkova,
Pavel Hobza, and Anatol Malijevsky
PP 2102-2119
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE General features of the energy landscape in Lennard-Jones-like
model liquids
AU L.Angelani, G.Ruocco, M.Sampoli, and F.Sciortino
PP 2120-2126
TE Molecular dynamics study of the photodissociation and
photoisomerization of ICN in water
AU Nicole Winter, Ilya Chorny, John Vieceli, and Ilan Benjamin
PP 2127-2143
TE The kinetics of mixing and the fluctuation theorem in ideal
mixtures of two-component model fluids
AU Andras Baranyai
PP 2144-2146
TE Free-energy calculations of elemental sulphur crystals via
molecular dynamics simulations
AU C.Pastorino and Z.Gamba
PP 2147-2154
TE Two-dimensional vibrational spectroscopy of a double minimum
system in a dissipative environment
AU O.Kuehn and Y.Tanimura
PP 2155-2164
TE Fractional reaction-diffusion equation
AU Kazuhiko Seki, Mariusz Wojcik, and M.Tachiya
PP 2165-2170
TE Vibrational energy relaxation in classical fluids. II.
High-frequency spectra in liquids
AU Max Teubner and Dirk Schwarzer
PP 2171-2180
TE Polarizability anisotropy relaxation in pure and aqueous
dimethylsulfoxide
AU Munir S.Skaf and Sergio M.Vechi
PP 2181-2187
TE A self-consistent integral equation: Bridge function and
thermodynamic properties for the Lennard-Jones fluid
AU J.M.Bomont and J.L.Bretonnet
PP 2188-2191
TE The role of atomic quadrupoles in intermolecular electrostatic
interactions of polar and nonpolar molecules
AU Hajime Torii
PP 2192-2198
TE An algorithm to describe molecular scale rugged surfaces and its
application to the study of a water/lipid bilayer interface
AU Sagar A.Pandit, David Bostick, and Max L.Berkowitz
PP 2199-2205
TE Aggregation of ions in methanol-water solutions of sodium halides
AU Ewa Hawlicka and Dorota Swiatla-Wojcik
PP 2206-2213
TE Photon statistics in the fluorescence of single molecules and
nanocrystals: Correlation functions versus distributions of on-
and off-times
AU Rogier Verberk and Michel Orrit
PP 2214-2222
TE Fluorescence quenching with exponential distance dependence:
Application to the external heavy-atom effect
AU M.Rae, A.Fedorov, and M.N.Berberan-Santos
PP 2223-2231
TE High-pressure stability, transformations, and vibrational
dynamics of nitrosonium nitrate from synchrotron infrared and
Raman spectroscopy
AU Yang Song, Russell J.Hemley, Zhenxian Liu, Maddury Somayazulu,
Ho-kwang Mao, and Dudley R.Herschbach
PP 2232-2240
TE Determination of the nucleus size from the growth probability of
clusters
AU Joop H.ter Horst and Dimo Kashchiev
PP 2241-2246
TE Molecular dynamics simulation study of N-methylacetamide in
water. I. Amide I mode frequency fluctuation
AU Kijeong Kwac and Minhaeng Cho
PP 2247-2255
TE Molecular dynamics simulation study of N-methylacetamide in
water. II. Two-dimensional infrared pump-probe spectra
AU Kijeong Kwac and Minhaeng Cho
PP 2256-2263
TE Resonance energy transfer: The unified theory revisited
AU Gareth J.Daniels, Robert D.Jenkins, David S.Bradshaw, and
David L.Andrews
PP 2264-2274
Surfaces, Interfaces, and Materials
TE Phase separation dynamics in binary fluids containing quenched
or mobile filler particles
AU Mohamed Laradji and Grant MacNevin
PP 2275-2283
TE Optical properties of CdSe quantum dots
AU M.Claudia Troparevsky, Leeor Kronik, and James R.Chelikowsky
PP 2284-2287
TE A modified fundamental measure theory for spherical particles in
microchannels
AU Yang-Xin Yu and Jianzhong Wu
PP 2288-2295
TE Single molecule vibrational and electronic analyses of the
formation of inorganic complexes: CO bonding to Au and Ag atoms
on NiAl(110)
AU T.M.Wallis, N.Nilius, and W.Ho
PP 2296-2300
TE Adsorption hysteresis in ink-bottle pore
AU Kunimitsu Morishige and Noriko Tateishi
PP 2301-2306
TE The microscopic origin of optical phonon evolution during water
oxidation of Si(100)
AU K.T.Queeney, M.K.Weldon, Y.J.Chabal, and Krishnan Raghavachari
PP 2307-2313
TE Squeezing molecular thin alkane lubrication films between curved
solid surfaces with long-range elasticity: Layering transitions
and wear
AU I.M.Sivebaek, V.N.Samoilov, and B.N.J.Persson
PP 2314-2321
TE Modeling of temporally complex breathing patterns during
Pd-catalyzed CO oxidation
AU O.Nekhamkina, R.Digilov, and M.Sheintuch
PP 2322-2332
TE Determination of quantum confinement in CdSe nanocrystals by
cyclic voltammetry
AU Erol Kucur, Juergen Riegler, Gerald A.Urban, and Thomas Nann
PP 2333-2337
TE A simple harmonic model as a caricature for mismatch and
relaxation effects for ion hopping dynamics in solid electrolytes
AU Magnus Kunow and Andreas Heuer
PP 2338-2347
TE The time-of-flight signal in a Gaussian disordered chain
AU Jose A.Freire and M.G.E.da Luz
PP 2348-2354
TE Adsorption and depletion of polyelectrolytes from charged
surfaces
AU Adi Shafir, David Andelman, and Roland R.Netz
PP 2355-2362
TE Buckling and persistence length of an amphiphilic worm from
molecular dynamics simulations
AU W.K.den Otter, S.A.Shkulipa, and W.J.Briels
PP 2363-2368
TE Interfacial tension of a salty droplet: Monte Carlo study
AU Ching-Hung Ho, Heng-Kwong Tsao, and Yu-Jane Sheng
PP 2369-2375
TE Theoretical evaluation of hydrogen storage capacity in pure
carbon nanostructures
AU Ju Li, Terumi Furuta, Hajime Goto, Toshiyuki Ohashi,
Yoshiya Fujiwara, and Sidney Yip
PP 2376-2385
Polymers, Biopolymers, and Complex Systems
TE Structure and phase transitions in confined binary colloid
mixtures
AU Bianxiao Cui, Binhua Lin, and Stuart A.Rice
PP 2386-2398
TE A microscopic approach to studying colloidal stability
AU Zhiwei Sun, Shenghua Xu, Guoliang Dai, Yinmei Li, Liren Lou,
Qiusheng Liu, and Ruzeng Zhu
PP 2399-2405
TE Influence of salt on the structure of polyelectrolyte solutions:
An integral equation theory approach
AU T.Hofmann, R.G.Winkler, and P.Reineker
PP 2406-2413
TE Statistical mechanics of pseudoknot polymers
AU Adam Lucas and Ken A.Dill
PP 2414-2421
TE Dynamics of the hydrogen and phosphate ions in proton conducting
gel/D_{3}PO_{4} electrolytes: A ^{2}H and ^{31}P nuclear
magnetic resonance study
AU K.R.Jeffrey, G.Z.Zukowska, and J.R.Stevens
PP 2422-2431
TE Phase transitions of short chains at ultralow temperature
AU Lei Huang, Xuehao He, Yuanyuan Wang, Hanning Chen, and
Haojun Liang
PP 2432-2438
TE Monte Carlo simulation of polymer chain with ferromagnetic Ising
interaction
AU Meng-Bo Luo and Jian-Hua Huang
PP 2439-2443
TE Monte Carlo simulations and dynamic field theory for suspended
particles in liquid crystalline systems
AU S.Grollau, E.B.Kim, O.Guzman, N.L.Abbott, and J.J.de Pablo
PP 2444-2455
TE A new double-rebridging technique for linear polyethylene
AU Brian J.Banaszak and Juan J.de Pablo
PP 2456-2462
TE Dependence on sphere size of the phase behavior of mixtures of
rods and spheres
AU Naohito Urakami and Masayuki Imai
PP 2463-2470
TE Coexistence curves for melts of lattice polymers with structured
monomers: Monte Carlo computations and the lattice cluster theory
AU Dorel Buta
PP 2471-2477