The Journal of Chemical Physics, 2003, V 119, N 2, July 8.
COMMUNICATIONS
TE Getting ahead of IVR: A demonstration of mid-infrared induced
molecular dissociation on a sub-statistical time scale
AU Lars Windhorn, Jake S.Yeston, Thomas Witte, Werner Fus,
Marcus Motzkus, Detlev Proch, Karl-Ludwig Kompa, and
C.Bradley Moore
PP 641-645
ARTICLES
Theoretical Methods and Algorithms
TE Normal-mode analysis without the Hessian: A driven
molecular-dynamics approach
AU Joel M.Bowman, Xiubin Zhang, and Alex Brown
PP 646-650
TE Molecular gradients for the second-order generalized Van Vleck
variant of multireference perturbation theory
AU Timothy J.Dudley, Yuriy G.Khait, and Mark R.Hoffmann
PP 651-660
TE Non-Markovian effects on quantum optimal control of dissipative
wave packet dynamics
AU Yukiyoshi Ohtsuki
PP 661-671
TE Combined electronic and nuclear dynamics in a simple model system
AU M.Erdmann, P.Marquetand, and V.Engel
PP 672-679
TE Quantum phase-space function formulation of reactive flux theory
AU Debashis Barik, Suman Kumar Banik, and Deb Shankar Ray
PP 680-695
TE Accurate adiabatic connection curve beyond the physical
interaction strength
AU R.J.Magyar, W.Terilla, and K.Burke
PP 696-700
TE Relativistically corrected nuclear magnetic resonance chemical
shifts calculated with the normalized elimination of the small
component using an effective potential-NMR chemical shifts of
molybdenum and tungsten
AU Michael Filatov and Dieter Cremer
PP 701-712
TE A new efficient approach to the direct restricted active space
self-consistent field method
AU Michael Klene, Michael A.Robb, Lluis Blancafort, and
Michael J.Frisch
PP 713-728
TE Computational method for calculating multidimensional
Franck-Condon factors: Based on Sharp-Rosenstock's method
AU Hiroto Kikuchi, Minoru Kubo, Noboru Watanabe, and Hideo Suzuki
PP 729-736
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Theoretical study of the low-lying excited singlet states of
furan
AU E.V.Gromov, A.B.Trofimov, N.M.Vitkovskaya, J.Schirmer, and
H.Koeppel
PP 737-753
TE Cluster dynamics in the range N=2-20: High resolution infrared
spectra of He_{N}-CO
AU Jian Tang and A.R.W.McKellar
PP 754-764
TE Molecular simulation study of nanoscale friction between alkyl
monolayers on Si(111) immersed in solvents
AU Luzheng Zhang and Shaoyi Jiang
PP 765-770
TE Velocity-map imaging study of the O(^{3}P)+N_{2} product channel
following 193 nm photolysis of N_{2}O
AU M.Brouard, A.P.Clark, C.Vallance, and O.S.Vasyutinskii
PP 771-780
TE Theoretical studies of photoelectron spectra of
SO_{4}^{2-}(H_{2}O)_{n} clusters and the extrapolation to bulk
solution
AU Chang-Guo Zhan, Fang Zheng, and David A.Dixon
PP 781-793
TE Accurate dipole polarizabilities of small silicon clusters from
ab initio and density functional theory calculations
AU George Maroulis, Didier Begue, and Claude Pouchan
PP 794-797
TE Relativistic and correlated calculations on the ground and
excited states of ThO
AU Jozef Paulovic, Takahito Nakajima, Kimihiko Hirao, Roland Lindh,
and Per Ake Malmqvist
PP 798-805
TE Shape dependent small cluster kinetics in the two-dimensional
Ising model beyond the classical approximations
AU Gersh O.Berim and Eli Ruckenstein
PP 806-813
TE Gas phase electronic spectra of the linear carbon chains
HC_{2n+1}H (n=3-6,9)
AU H.Ding, T.W.Schmidt, T.Pino, A.E.Boguslavskiy, F.Guethe, and
J.P.Maier
PP 814-819
TE Production of electronically excited CH via the vacuum
ultraviolet photodissociation of ethylene and the possible role
of the ethylidene isomer
AU John O'Reilly, Stephane Douin, Severine Boye,
Niloufar Shafizadeh, and Dolores Gauyacq
PP 820-826
TE Photodissociation dynamics of propene at 157.6 nm: Kinetic
energy distributions and branching ratios
AU Shih-Huang Lee, Yin-Yu Lee, Yuan T.Lee, and Xueming Yang
PP 827-838
TE Dissociative recombination of dications
AU K.Seiersen, O.Heber, M.J.Jensen, C.P.Safvan, and L.H.Andersen
PP 839-843
TE Accurate relativistic many-body calculations of van der Waals
coefficients C_{8} and C_{10} for alkali-metal dimers
AU Sergey G.Porsev and Andrei Derevianko
PP 844-850
TE A quantitative theory and computational approach for the
vibrational Stark effect
AU Scott H.Brewer and Stefan Franzen
PP 851-858
TE Low-energy electron scattering by methylsilane
AU M.H.F.Bettega, C.Winstead, and V.McKoy
PP 859-865
TE Fine-structure effects in vibrational relaxation at ultralow
temperatures
AU Alessandro Volpi and John L.Bohn
PP 866-871
TE Anion photoelectron spectroscopy of solvated transition state
precursors
AU Harry Gomez, Giovanni Meloni, James Madrid, and Daniel M.Neumark
PP 872-879
TE Pure rotational spectrum and model calculations of indole-water
AU Susana Blanco, Juan C.Lopez, Jose L.Alonso, Paolo Ottaviani, and
Walther Caminati
PP 880-886
TE Dissection of rovibronic band structure by polarization-resolved
degenerate four-wave mixing spectroscopy
AU Alfredo E.Bracamonte and Patrick H.Vaccaro
PP 887-901
TE Electron detachment energies in high-symmetry alkali halide
solvated-electron anions
AU Iwona Anusiewicz, Joanna Berdys, Jack Simons, and Piotr Skurski
PP 902-908
TE Ab initio study of Rg-N_{2} and Rg-C_{2} van der Waals complexes
(Rg=He, Ne, Ar)
AU Ketan Patel, Peter R.Butler, Andrew M.Ellis, and Martyn D.Wheeler
PP 909-920
TE Photoionization and ab initio study of trichloromethylsilane
AU K.T.Lu, C.I.Ma, S.Y.Chiang, and J.M.Chen
PP 921-927
TE Intracluster superelastic scattering via sequential
photodissociation in small HI clusters
AU D.Chastaing, J.Underwood, and C.Wittig
PP 928-938
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Elastic properties of two-dimensional hard disks in the
close-packing limit
AU K.W.Wojciechowski, K.V.Tretiakov, A.C.Branka, and M.Kowalik
PP 939-946
TE Prediction of thermodynamic properties of krypton by Monte Carlo
simulation using ab initio interaction potentials
AU Afshin Eskandari Nasrabad and Ulrich K.Deiters
PP 947-952
TE Molecular collective dynamics in solid para-hydrogen and
ortho-deuterium: The Parrinello-Rahman-type path integral
centroid molecular dynamics approach
AU Hiroaki Saito, Hidemi Nagao, Kiyoshi Nishikawa, and
Kenichi Kinugawa
PP 953-963
TE The fluid-solid equilibrium for a charged hard sphere model
revisited
AU Carlos Vega, Jose L.F.Abascal, Carl McBride, and Fernando Bresme
PP 964-971
TE Variational mean spherical scaling approximation for
nonspherical ions: The case of asymmetrical dimers
AU Samuel Santana and Esov S.Velazquez
PP 972-977
TE USHER: An algorithm for particle insertion in dense fluids
AU R.Delgado-Buscalioni and P.V.Coveney
PP 978-987
TE Electronic and vibrational coherence effects in broadband
transient absorption spectroscopy with chirped supercontinuum
probing
AU Alexander L.Dobryakov, Sergey A.Kovalenko, and
Nikolaus P.Ernsting
PP 988-1002
TE Optical response functions with semiclassical dynamics
AU W.G.Noid, Gregory S.Ezra, and Roger F.Loring
PP 1003-1020
TE Theoretical study of the molecular motion of liquid water under
high pressure
AU T.Yamaguchi, S.-H.Chong, and F.Hirata
PP 1021-1034
Surfaces, Interfaces, and Materials
TE Diffusion in dilute binary fluids confined in porous structures
near the solvent critical point
AU S.De, Y.Shapir, and E.H.Chimowitz
PP 1035-1044
TE Structural, electronic, and vibrational properties of solid
Sr(OH)_{2}, calculated with different Hamiltonians
AU Mohammadou Merawa, Bartolomeo Civalleri, Piero Ugliengo,
Yves Noeel, and Albert Lichanot
PP 1045-1052
TE Competitive adsorption in model charged protein mixtures:
Equilibrium isotherms and kinetics behavior
AU F.Fang and I.Szleifer
PP 1053-1065
TE Solitonic mechanism of structural transition in polymer-clay
nanocomposites
AU O.V.Gendelman, L.I.Manevitch, and O.L.Manevitch
PP 1066-1069
TE On a reformulation of the theory of Lifshitz-van der Waals
interactions in multilayered systems
AU Rudi Podgornik, Per Lyngs Hansen, and V.Adrian Parsegian
PP 1070-1077
TE High pressure x-ray study on anthracene
AU Martin Oehzelt, Georg Heimel, Roland Resel, Peter Puschnig,
Kerstin Hummer, Claudia Ambrosch-Draxl, Kenichi Takemura, and
Atsuko Nakayama
PP 1078-1084
TE Adsorption of methylchloride on Si(100) from first principles
AU Aldo H.Romero, Carlo Sbraccia, Pier Luigi Silvestrelli, and
Francesco Ancilotto
PP 1085-1092
TE Combined effects of diffusion, nonuniform-gradient magnetic
fields, and restriction on an arbitrary coherence pathway
AU Lukasz J.Zielinski and Pabitra N.Sen
PP 1093-1104
TE The monolayer structure of CO_{2} adsorbed on the NaCl(100)
single crystal surface: A tensor low-energy electron diffraction
analysis
AU J.Vogt and H.Weiss
PP 1105-1114
TE Modeling the adsorption of norbornadiene on the Si(001) surface:
The predominance of non-[2+2]-cycloaddition products
AU Ante Bilic, Jeffrey R.Reimers, and Noel S.Hush
PP 1115-1126
TE Structural and thermal properties of silicon-doped fullerenes
AU P.A.Marcos, J.A.Alonso, L.M.Molina, A.Rubio, and M.J.Lopez
PP 1127-1135
TE A model metal potential exhibiting polytetrahedral clusters
AU Jonathan P.K.Doye
PP 1136-1147
Polymers, Biopolymers, and Complex Systems
TE The use of molecular dynamics for the study of solution
properties of guar gum
AU M.Teresa R.Laguna, M.Pilar Tarazona, and Enrique Saiz
PP 1148-1156
TE Phase behavior of charged lipid bilayer membranes with added
electrolyte
AU Shigeyuki Komura, Hisashi Shirotori, and Tadashi Kato
PP 1157-1164
TE Effect of confinement on DNA dynamics in microfluidic devices
AU Richard M.Jendrejack, David C.Schwartz, Michael D.Graham, and
Juan J.de Pablo
PP 1165-1173
TE Finite size scaling of structural transitions in a simulated
protein with secondary and tertiary structure
AU Prem P.Chapagain and Bernard S.Gerstman
PP 1174-1180
TE Entropic barriers, activated hopping, and the glass transition
in colloidal suspensions
AU Kenneth S.Schweizer and Erica J.Saltzman
PP 1181-1196
TE Transport coefficients in glassy colloidal fluids
AU Erica J.Saltzman and Kenneth S.Schweizer
PP 1197-1203
TE Bond-length-alternation and the hyperpolarizabilities of a
charged soliton in polyenic chains
AU Z.An and K.Y.Wong
PP 1204-1207
TE Solvent effects on the electronic structure of a newly
synthesized two-photon polymerization initiator
AU Chuan-Kui Wang, Ke Zhao, Yan Su, Yan Ren, Xian Zhao, and Yi Luo
PP 1208-1213
TE Local structure in nematic and isotropic liquid crystals
AU Nguyen Hoang Phuong and Friederike Schmid
PP 1214-1222
TE Conformation of a diblock or random square-well copolymer in
dilute solution
AU Jun Cai and John M.Prausnitz
PP 1223-1231
TE Aggregation and counterion condensation in solution of charged
proteinlike copolymers: A molecular-dynamics study
AU Pavel G.Khalatur, Alexei R.Khokhlov, Dmirtii A.Mologin, and
Peter Reineker
PP 1232-1247
TE Mean-field approach for a statistical mechanical model of
proteins
AU Pierpaolo Bruscolini and Fabio Cecconi
PP 1248-1256
TE A Monte Carlo study of effects of chain stiffness and chain ends
on dilute solution behavior of polymers. II. Second virial
coefficient
AU Hiromi Yamakawa and Takenao Yoshizaki
PP 1257-1270
TE Effect of tacticity on the local dynamics of polypropylene melts
AU Valeria Arrighi, Delphine Batt-Coutrot, Chuhong Zhang,
Mark T.F.Telling, and Alessandro Triolo
PP 1271-1278
LETTERS TO THE EDITOR
Notes
TE Relativistic Gaussian basis sets for molecular calculations:
Tl-Lr
AU Toshikatsu Koga, Hiroshi Tatewaki, and Osamu Matsuoka
PP 1279-1280
Errata
TE Publisher's Note: "Bond-breaking bifurcation states in carbon
nanotube fracture" [J. Chem. Phys. 118, 9485 (2003)]
AU Traian Dumitrica, Ted Belytschko, and Boris I.Yakobson
PP 1281
TE Publisher's Note: "Ionization potentials and structures of small
indium monoxide clusters" [J. Chem. Phys., v.118, 5862 (2003)]
AU E.Janssens, S.Neukermans, F.Vanhoutte, R.E.Silverans, P.Lievens,
A.Navarro-Vazquez, and P.v.R.Schleyer
PP 1282