The Journal of Chemical Physics, 2003, V 119, N 7, August 15.
COMMUNICATIONS
TE Statistical entropy and density maximum anomaly in liquid water
AU Franz Saija, A.Marco Saitta, and Paolo V.Giaquinta
PP 3587-3589
TE Equilibrium heat capacity of the glass-forming poly(alpha-methyl
styrene) far below the Kauzmann temperature: The case of the
missing glass transition
AU Dinghai Huang, Sindee L.Simon, and Gregory B.McKenna
PP 3590-3593
ARTICLES
Theoretical Methods and Algorithms
TE The structure of silicon doped intermediate size carbon clusters
AU Eva Gonzalez Noya and Madhu Menon
PP 3594-3598
TE Molecular fractionation with conjugate caps for full quantum
mechanical calculation of protein-molecule interaction energy
AU Da W.Zhang and J.Z.H.Zhang
PP 3599-3605
TE Classical Wigner phase space approximation to cumulative matrix
elements in coherent control
AU Barry R.McQuarrie, Dmitri G.Abrashkevich, and Paul Brumer
PP 3606-3618
TE Quantum control design via adaptive tracking
AU Wusheng Zhu and Herschel Rabitz
PP 3619-3625
TE Complex dynamics in a nonlinear chemical system switching
between two stable stationary states
AU Jichang Wang
PP 3626-3630
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Photodetachment of hydrated oxalate dianions in the gas phase,
C_{2}O_{4}^{2-}(H_{2}O)_{n} (n=3-40): From solvated clusters to
nanodroplet
AU Xue-Bin Wang, Xin Yang, John B.Nicholas, and Lai-Sheng Wang
PP 3631-3640
TE Reaction dynamics of Al+O_{2}-->AlO+O studied by the
crossed-beam laser-induced fluorescence technique
AU Kenji Honma
PP 3641-3649
TE Dipole-bound anions of carbonyl, nitrile, and sulfoxide
containing molecules
AU Nathan I.Hammer, Kadir Diri, Kenneth D.Jordan,
Charles Desfrancois, and Robert N.Compton
PP 3650-3660
TE One photon dissociation and multiphoton dissociative ionization
of bromochlorodifluoromethane (CF_{2}BrCl) at 267 nm region
AU Jianhua Huang, Dadong Xu, Joseph S.Francisco, and
William M.Jackson
PP 3661-3669
TE 2-methyl furan: An experimental study of the excited electronic
levels by electron energy loss spectroscopy, vacuum ultraviolet
photoabsorption, and photoelectron spectroscopy
AU A.Giuliani, J.Delwiche, S.V.Hoffmann, P.Lima~o-Vieira,
N.J.Mason, and M.-J.Hubin-Franskin
PP 3670-3680
TE Structure of neutral and charged Fe_{n}CO clusters (n=1-6) and
energetics of the Fe_{n}CO+CO-->Fe_{n}C+CO_{2} reaction
AU Gennady L.Gutsev, Charles W.Bauschlicher, Jr., and Lester Andrews
PP 3681-3690
TE Doppler-free laser polarization and optical-optical double
resonance polarization labeling spectroscopies of a large
molecule: Naphthalene
AU M.H.Kabir, S.Kasahara, W.Demtroeder, Y.Tatamitani, A.Doi,
Hajime Kato, and Masaaki Baba
PP 3691-3698
TE Electronic photodissociation spectroscopy of Au_{4}^{+}-Ar_{n},
n=0-4: Experiment and theory
AU Alexia Schweizer, J.Mathias Weber, Stefan Gilb,
Holger Schneider, Detlef Schooss, and Manfred M.Kappes
PP 3699-3710
TE A computational study of hydrogen-bonded complexes of HKrCl:
N_{2}...HKrCl, OC...HKrCl, and HF...HKrCl
AU Sean A.C.McDowell
PP 3711-3716
TE High level ab initio studies of the low-lying excited states in
the H_{2}O-O_{2} complex
AU Timothy W.Robinson and Henrik G.Kjaergaard
PP 3717-3720
TE Ab initio calculations on the ground and low-lying excited
states of InCl
AU Wenli Zou, Meirong Lin, Xinzheng Yang, and Baozheng Zhang
PP 3721-3728
TE Spectroscopy of Na^{+}-Rg and transport coefficients of Na^{+}
in Rg(Rg=He-Rn)
AU Larry A.Viehland, Jerome Lozeille, Pavel Soldan, Edmond P.F.Lee,
and Timothy G.Wright
PP 3729-3736
TE One- and two-color photoelectron imaging of the CO molecule via
the B ^{1}Sigma^{+} state
AU Hideki Katayanagi, Yoshiteru Matsumoto, Cornelis A.de Lange,
Masaaki Tsubouchi, and Toshinori Suzuki
PP 3737-3744
TE Electronic structure of linear TiCH
AU Apostolos Kalemos, Thom H.Dunning, Jr., James F.Harrison, and
Aristides Mavridis
PP 3745-3750
TE (3+1)-resonantly enhanced multiphoton ionization-photoelectron
spectroscopy of the (3d-4s) supercomplex of acetylene: The
geometry of the E state revisited through experiment and theory
AU Valerie Blanchet, Severine Boye, Sebastien Zamith,
Andrea Campos, Bertrand Girard, Jacques Lievin, and
Dolores Gauyacq
PP 3751-3762
TE The predissociation of highly excited states in acetylene by
time-resolved photoelectron spectroscopy
AU S.Zamith, V.Blanchet, B.Girard, J.Andersson, S.L.Sorensen,
I.Hjelte, O.Bjoerneholm, D.Gauyacq, J.Norin, J.Mauritsson, and
A.L'Huillier
PP 3763-3773
TE Ammonia-chain clusters: Vibronic spectra of
7-hydroxyquinoline-(NH_{3})_{2}
AU Stephane Coussan, Carine Manca, Christian Tanner, Andreas Bach,
and Samuel Leutwyler
PP 3774-3784
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Quantum chemical analysis of the bond lengths in f^{n} and
f^{n-1}d^{1} states of Ce^{3+}, Pr^{3+}, Pa^{4+}, and U^{4+}
defects in chloride hosts
AU Zoila Barandiaran and Luis Seijo
PP 3785-3790
TE Hydrophobic effect in a lattice model of aqueous solutions
AU C.Buzano and M.Pretti
PP 3791-3799
TE A discrete solvent reaction field model for calculating
molecular linear response properties in solution
AU Lasse Jensen, Piet Th.van Duijnen, and Jaap G.Snijders
PP 3800-3809
TE Generating functionals, consistency, and uniqueness in the
integral equation theory of liquids
AU R.Fantoni and G.Pastore
PP 3810-3819
TE System size dependence of the free energy surface in cluster
simulation of nucleation
AU Isamu Kusaka
PP 3820-3825
TE Contact pair correlation functions of binary mixtures of
additive hard spheres from the virial expansion
AU C.Barrio and J.R.Solana
PP 3826-3835
TE Thermal activation of two-level systems in a polymer glass as
studied with single-molecule spectroscopy
AU M.Bauer, L.Kador, A.V.Naumov, and Yu.G.Vainer
PP 3836-3839
TE Vibrational spectroscopy of HOD in liquid D_{2}O. VII.
Temperature and frequency dependence of the OH stretch lifetime
AU C.P.Lawrence and J.L.Skinner
PP 3840-3848
TE Response theory in the multipole reaction field model for
equilibrium and nonequilibrium solvation: Exact theory and the
second order polarization propagator approximation
AU Christian B.Nielsen, Stephan P.A.Sauer, and Kurt V.Mikkelsen
PP 3849-3870
TE Multicenter scattering theory of mediator effect in electron
tunneling transitions
AU D.I.Bolgov, M.A.Kozhushner, R.R.Muryasov, and V.S.Posvyanskii
PP 3871-3882
TE Square-well chain fluids: The thermodynamic properties of
hexamers, octamers, and hexadecamers
AU James A.Porter, Sergey V.Fridrikh, and J.E.G.Lipson
PP 3883-3890
TE Effects of guest hydrophobic molecule on stability of ordered
meso structure of a surfactant/water system
AU Masayuki Imai, Takashi Teramoto, Ikuko Takahashi, and
Yasumasa Nishiura
PP 3891-3895
Surfaces, Interfaces, and Materials
TE Pt and Pt_{2} on MgO(100) and BaO(100): structure, bonding, and
chemical properties
AU Henrik Groenbeck and Peter Broqvist
PP 3896-3904
TE Molecular dynamics investigation of water permeation through
nanopores
AU Rosalind Allen, Jean-Pierre Hansen, and Simone Melchionna
PP 3905-3919
TE The anisotropic free energy of the Lennard-Jones crystal-melt
interface
AU James R.Morris and Xueyu Song
PP 3920-3925
TE Surface plasmon broadening for arbitrary shape nanoparticles: A
geometrical probability approach
AU Eduardo A.Coronado and George C.Schatz
PP 3926-3934
TE Watching molecules reorient in liquid crystal droplets with
multiphoton-excited fluorescence microscopy
AU Daniel A.Higgins and Brenda J.Luther
PP 3935-3942
TE Channel-facilitated membrane transport: Average lifetimes in the
channel
AU Alexander M.Berezhkovskii, Mark A.Pustovoit, and
Sergey M.Bezrukov
PP 3943-3951
TE Photoconduction in organic donor-acceptor systems
AU C.Im, W.Tian, H.Baessler, A.Fechtenkoetter, M.D.Watson, and
K.Muellen
PP 3952-3957
TE Infrared second harmonic generation spectroscopy of Ge(111)
interfaces
AU D.Bodlaki, E.Freysz, and E.Borguet
PP 3958-3962
TE Translational and rotational dynamics of water in mesoporous
silica materials: MCM-41-S and MCM-48-S
AU Antonio Faraone, Li Liu, Chung-Yuan Mou, Pei-Chun Shih,
John R.D.Copley, and Sow-Hsin Chen
PP 3963-3971
TE Magnetotransport properties of alkali metal doped La-Ca-Mn-O
system under pulsed magnetic field: Decrease of small polaron
coupling constant and melting of polarons in the high
temperature phase
AU Sayani Bhattacharya, S.Pal, Aritra Banerjee, H.D.Yang, and
B.K.Chaudhuri
PP 3972-3982
TE Lithium ion insertion in nanoporous anatase TiO_{2} studied with
RIXS
AU A.Augustsson, A.Henningsson, S.M.Butorin, H.Siegbahn,
J.Nordgren, and J.-H.Guo
PP 3983-3987
Polymers, Biopolymers, and Complex Systems
TE Dissipative dynamics of spin-dependent electron-hole capture in
conjugated polymers
AU Stoyan Karabunarliev and Eric R.Bittner
PP 3988-3995
TE Statistical thermodynamics of polymer solutions
AU Xiao Yi Li and De Lu Zhao
PP 3996-4004
TE Efficiently explore the energy landscape of proteins in
molecular dynamics simulations by amplifying collective motions
AU Jianbin He, Zhiyong Zhang, Yunyu Shi, and Haiyan Liu
PP 4005-4017
TE An integral-equation theory for a self-interacting polymer
adsorbed at an interface
AU Jun Cai and John M.Prausnitz
PP 4018-4025
TE Conformations of attractive, repulsive, and amphiphilic polymer
chains in a simple supercritical solvent: Molecular simulation
study
AU Martin Lisal and Ivo Nezbeda
PP 4026-4034
TE Replica exchange molecular dynamics simulations of reversible
folding
AU Francesco Rao and Amedeo Caflisch
PP 4035-4042
TE Comparison of the stability of blends of chemically identical
and different homopolymers in the bulk and in a film
AU Marios K.Kosmas and Costas H.Vlahos
PP 4043-4051
TE Dynamic properties of polyvinylmethylether near the glass
transition
AU R.Casalini and C.M.Roland
PP 4052-4059
TE Transverse nuclear spin relaxation induced by director
fluctuations in a nematic liquid crystal polymer. Evaluation of
the anisotropic elastic constants
AU Diego Frezzato, Giorgio J.Moro, Markus Tittelbach, and Gerd Kothe
PP 4060-4069
TE The polymerization of actin: Thermodynamics near the
polymerization line
AU Priya S.Niranjan, Peter B.Yim, Jeffrey G.Forbes, Sandra C.Greer,
Jacek Dudowicz, Karl F.Freed, and Jack F.Douglas
PP 4070-4084
TE Polyelectrolyte chain dimensions and concentration fluctuations
near phase boundaries
AU V.M.Prabhu, M.Muthukumar, G.D.Wignall, and Y.B.Melnichenko
PP 4085-4098