The Journal of Chemical Physics, 2003, V 119, N 8, August 22.
ARTICLES
Theoretical Methods and Algorithms
TE Extended Douglas-Kroll transformations applied to the
relativistic many-electron Hamiltonian
AU Takahito Nakajima and Kimihiko Hirao
PP 4105-4111
TE Wave function instabilities in the cis-trans isomerization and
singlet-triplet energy gaps in a push-pull compound
AU Myrna H.Matus, Renato Contreras, Andres Cedillo, and
Marcelo Galvan
PP 4112-4116
TE Improved Fermi operator expansion methods for fast electronic
structure calculations
AU WanZhen Liang, Chandra Saravanan, Yihan Shao, Roi Baer,
Alexis T.Bell, and Martin Head-Gordon
PP 4117-4125
TE On Loewdin's projection technique and the energy-corrected
approaches
AU Holger Meisner
PP 4126-4133
TE Current transport through molecular electronic devices
AU Matthias Ernzerhof and Min Zhuang
PP 4134-4140
TE An approximation to the ensemble Kohn-Sham exchange potential
for excited states of atoms
AU F.Tasnadi and A.Nagy
PP 4141-4147
TE Quantum chemistry using the density matrix renormalization group
II
AU A.O.Mitrushenkov, Roberto Linguerri, Paolo Palmieri, and
Guido Fano
PP 4148-4158
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Effects of intermolecular interaction on proton tunneling:
Theoretical study on two-dimensional potential energy surfaces
for 9-hydroxyphenalenone-CO_{2}/H_{2}O complexes
AU Hirotoshi Mori, Hiroshi Sekiya, Eisaku Miyoshi, Koichi Mogi, and
Yoshiko Sakai
PP 4159-4165
TE Guided ion beam studies of the reactions of Ni_{n}^{+} (n=2-18)
with O_{2}: Nickel cluster oxide and dioxide bond energies
AU Dinesh Vardhan, Rohana Liyanage, and P.B.Armentrout
PP 4166-4178
TE Dissociative ionization of ethanol in chirped intense laser
fields
AU Ryuji Itakura, Kaoru Yamanouchi, Takasumi Tanabe,
Tatsuyoshi Okamoto, and Fumihiko Kannari
PP 4179-4186
TE Symmetry-adapted direct product discrete variable representation
for the coupled angular momentum operator: Application to the
vibrations of (CO_{2})_{2}
AU Hee-Seung Lee, Hua Chen, and John C.Light
PP 4187-4196
TE Variational calculations of HBN energy levels in the X ^{2}Pi
and A ^{2}Sigma^{+} states
AU Malgorzata Biczysko, Riccardo Tarroni, and Stuart Carter
PP 4197-4203
TE Quasiperiodic orbit analysis of nonadiabatic cis-trans
photoisomerization dynamics
AU Birgit Balzer, Stefan Dilthey, Susanne Hahn, Michael Thoss, and
Gerhard Stock
PP 4204-4215
TE CCSD(T) intermolecular potential between He atom and ClF
molecule: Comparison with experiment
AU Rita Prosmiti, Carlos Cunha, Pablo Villarreal, and
Gerardo Delgado-Barrio
PP 4216-4222
TE Ab initio molecular dynamics study on the excitation dynamics of
psoralen compounds
AU H.Nakai, Y.Yamauchi, A.Nakata, T.Baba, and H.Takahashi
PP 4223-4228
TE Reaction dynamics of Cl+H_{2}S: Rotational and vibrational
distribution of HCl probed with time-resolved Fourier-transform
spectroscopy
AU Kan-Sen Chen, Shin-Shin Cheng, and Yuan-Pern Lee
PP 4229-4236
TE Ab initio calculation of the ground (^{1}A') potential energy
surface and theoretical rate constant for the Si+O_{2}-->SiO+O
reaction
AU F.Dayou and A.Spielfiedel
PP 4237-4250
TE Regularity in highly excited vibrational dynamics of NOCl (X
^{1}A'): Quantum mechanical calculations on a new potential
energy surface
AU Takefumi Yamashita and Shigeki Kato
PP 4251-4261
TE Orbital interactions and charge redistribution in weak hydrogen
bonds: The Watson-Crick AT mimic adenine-2,4-difluorotoluene
AU Celia Fonseca Guerra and F.Matthias Bickelhaupt
PP 4262-4273
TE Hydrogen bonding and proton transfer in small hydroxylammonium
nitrate clusters: A theoretical study
AU Saman Alavi and Donald L.Thompson
PP 4274-4282
TE Spectroscopic characterization of collision-induced electronic
deformation energy using sum rules
AU A.Gross and R.D.Levine
PP 4283-4293
TE The electronic spectra of aryl olefins: A theoretical study of
phenylacetylene
AU Luis Serrano-Andres, Manuela Merchan, and Miroslaw Jablonski
PP 4294-4304
TE Vacuum ultraviolet mass-analyzed threshold ionization
spectroscopy of benzene: Vibrational analysis of C_{6}H_{6}^{+}
and C_{6}D_{6}^{+} in the B~ ^{2}E_{2g} state
AU Chan Ho Kwon, Hong Lae Kim, and Myung Soo Kim
PP 4305-4312
TE Low barrier hydrogen bond in protonated proton sponge. X-ray
diffraction, infrared, and theoretical ab initio and density
functional theory studies
AU Agnieszka J.Bienko, Zdzislaw Latajka, Wanda Sawka-Dobrowolska,
Lucjan Sobczyk, Valery A.Ozeryanskii, Alexander F.Pozharskii,
Eugeniusz Grech, and Joanna Nowicka-Scheibe
PP 4313-4319
TE Photoelectron spectroscopy of s-triazine anion clusters:
Polarization-induced electron binding in aza-aromatic molecule
AU Jeong Hyun Kim, Jae Kyu Song, Hyokeun Park, Sang Hak Lee,
Sang Yun Han, and Seong Keun Kim
PP 4320-4327
TE Anharmonic effects on the structural and vibrational properties
of the ethyl radical: A path integral Monte Carlo study
AU Telesforo Lopez-Ciudad, Rafael Ramirez, Joachim Schulte, and
Michael C.Boehm
PP 4328-4338
TE Theoretical studies on the variational transitional state theory
rate constants for the hydrogen abstraction reaction of O
(^{3}P) with CH_{3}Cl and CH_{2}Cl_{2}
AU Qingzhu Zhang, Yueshu Gu, and Shaokun Wang
PP 4339-4345
TE Aurophilic attraction and excited-state properties of binuclear
Au(I) complexes with bridging phosphine and/or thiolate ligands:
An ab initio study
AU Qing-Jiang Pan and Hong-Xing Zhang
PP 4346-4352
TE Microwave spectrum of o-benzyne produced in a discharge nozzle
AU S.G.Kukolich, C.Tanjaroon, M.C.McCarthy, and P.Thaddeus
PP 4353-4359
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Tracer diffusion of ionic and hydrophobic solutes in
water-dimethyl sulfoxide mixtures: Effects of varying composition
AU Snehasis Chowdhuri and Amalendu Chandra
PP 4360-4366
TE Nontopographic description of inherent structure dynamics in
glassformers
AU Ludovic Berthier and Juan P.Garrahan
PP 4367-4371
TE Viscoelastic properties of Na-Al-PO_{3} glasses and melts
AU V.Bogdanov, A.Kisliuk, S.Mamedov, S.Nemilov, D.Quitmann, and
M.Soltwisch
PP 4372-4388
TE Molecular dynamics with quantum transitions for proton transfer:
Quantum treatment of hydrogen and donor-acceptor motions
AU Soo Young Kim and Sharon Hammes-Schiffer
PP 4389-4398
TE Correlations between heterocycle ring size and x-ray spectra
AU E.E.Doomes, R.L.McCarley, and E.D.Poliakoff
PP 4399-4404
TE Density of states of a binary Lennard-Jones glass
AU Roland Faller and Juan J.de Pablo
PP 4405-4408
TE Solvent dependence of solvatochromic shifts and the first
hyperpolarizability of para-nitroaniline: A nonmonotonic behavior
AU Chuan-Kui Wang, Yan-Hua Wang, Yan Su, and Yi Luo
PP 4409-4412
TE The effects of temperature on the hydration structure around
Ni^{2+} in concentrated aqueous solution
AU Y.S.Badyal and J.M.Simonson
PP 4413-4418
TE Short-range order in liquid N-methylformamide HCONHCH_{3}, as
studied by x-ray scattering and density functional theory
calculations
AU Ferid Hammami, Mohamed Bahri, Salah Nasr, Nejmeddine Jaidane,
Mohamed Oummezzine, and Robert Cortes
PP 4419-4427
TE Crossover critical phenomena in an aqueous electrolyte solution:
Light scattering, density and viscosity of the
3-methylpyridine+water+NaBr system
AU Maria Paula Hernandez, Francisco Ortega, and Ramon G.Rubio
PP 4428-4436
TE The statistical mechanics of the electro-acoustic effects of
liquids
AU T.Yamaguchi, T.Matsuoka, and S.Koda
PP 4437-4448
TE Librational modes of ice I
AU Mark W.Severson, J.Paul Devlin, and Victoria Buch
PP 4449-4457
TE Isotopic effect on phase equilibria of atomic fluids and their
mixtures: A direct comparison between molecular simulation and
experiment
AU Ariel A.Chialvo and Juske Horita
PP 4458-4467
TE Drift velocity of rotating spiral waves in the weak deformation
approximation
AU Hong Zhang, Bambi Hu, Gang Hu, and Jinghua Xiao
PP 4468-4472
TE Dynamics of supercooled liquids: Universality of relaxation time
near the crossover temperature
AU Jaline Gerardin, Sudarsana Mohanty, and Udayan Mohanty
PP 4473-4477
TE Effect of pulse propagation on the two-dimensional photon echo
spectrum of multilevel systems
AU Dorine Keusters and Warren S.Warren
PP 4478-4489
TE Rotational dynamics of colloidal tracer spheres in suspensions
of charged rigid rods
AU Gijsberta H.Koenderink, Dirk G.A.L.Aarts, and Albert P.Philipse
PP 4490-4499
TE Photodissociation of ICN in polar solvents: Evidence for long
lived rotational excitation in room temperature liquids
AU Amy C.Moskun and Stephen E.Bradforth
PP 4500-4515
TE Solvent-polarizability dependence of the relative 2
^{1}A_{g}(S_{1})- and 1 ^{1}B_{u}(S_{2})-fluorescence
intensities of 1,14-diphenyl-1,3,5,7,9,11,13-tetradecaheptaene
AU Takao Itoh
PP 4516-4521
Surfaces, Interfaces, and Materials
TE CO on Pt(111): A puzzle revisited
AU R.A.Olsen, P.H.T.Philipsen, and E.J.Baerends
PP 4522-4528
TE Microscopic diffusion model applied to C_{60} fullerene fractals
in carbon disulphide solution
AU Alok D.Bokare and Archita Patnaik
PP 4529-4538
TE Electron-hole pair creation by atoms incident on a metal surface
AU J.R.Trail, D.M.Bird, M.Persson, and S.Holloway
PP 4539-4549
TE Surface potential measurements as a probe of the charge
localization in assemblies of metallic quantum dots: A
computational study
AU F.Remacle
PP 4550-4559
TE High-rank quantum topological electrostatic potential: Molecular
dynamics simulation of liquid hydrogen fluoride
AU S.Y.Liem and P.L.A.Popelier
PP 4560-4566
TE Ab initio simulation of the ice II structure
AU A.D.Fortes, I.G.Wood, J.P.Brodholt, and L.Vocadlo
PP 4567-4572
TE Nonthermal transport of small sorbates in zeolites: Chaotic
dynamics and long jumps
AU Dmitry I.Kopelevich and Hsueh-Chia Chang
PP 4573-4581
Polymers, Biopolymers, and Complex Systems
TE A statistical mechanical model for inverse melting
AU Melissa R.Feeney, Pablo G.Debenedetti, and Frank H.Stillinger
PP 4582-4591
TE Protein folding simulations of the hydrophobic-hydrophilic model
by combining tabu search with genetic algorithms
AU Tianzi Jiang, Qinghua Cui, Guihua Shi, and Songde Ma
PP 4592-4596
LETTERS TO THE EDITOR
Notes
TE Can trimers influence the free surface density profile of liquid
^{4}He at zero temperature?
AU N.H.March, M.P.Tosi, and A.Minguzzi
PP 4597-4598
Errata
TE Erratum: Spectral relaxation in pump-probe transients [J. Chem.
Phys., v.118, 9348 (2003)]
AU Darcie A.Farrow, Anchi Yu, and David M.Jonas
PP 4599