The Journal of Chemical Physics, 2004, V 120, N 2, January 8.
COMMUNICATIONS
TE Bias in the temperature of helium nanodroplets measured
by an embedded rotor
AU Kevin K.Lehmann
PP 513-515
ARTICLES
Theoretical Methods and Algorithms
TE From transition paths to transition states and rate coefficients
AU Gerhard Hummer
PP 516-523
TE The impact of the self-interaction error on the density
functional theory description of dissociating radical cations:
Ionic and covalent dissociation limits
AU Juergen Graefenstein, Elfi Kraka, and Dieter Cremer
PP 524-539
TE A reinterpretation of the nature of the Fermi hole
AU Eduardo V.Luden~a, Jesus M.Ugalde, Xabier Lopez,
Jaime Fernandez-Rico, and Guillermo Ramirez
PP 540-547
TE Mapped grid methods for long-range molecules and cold collisions
AU K.Willner, O.Dulieu, and F.Masnou-Seeuws
PP 548-561
TE Fast vibrational self-consistent field calculations through a
reduced mode-mode coupling scheme
AU David M.Benoit
PP 562-573
TE Spectral differences in real-space electronic structure
calculations
AU D.K.Jordan and D.A.Mazziotti
PP 574-578
TE Semiclassical representations of electronic structure and
dynamics
AU Troy Van Voorhis and David R.Reichman
PP 579-589
TE Design and application of a multicoefficient correlation method
for dispersion interactions
AU Timothy J.Giese and Darrin M.York
PP 590-602
TE A new method for solving the quantum hydrodynamic equations of
motion: Application to two-dimensional reactive scattering
AU Denise K.Pauler and Brian K.Kendrick
PP 603-611
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Mode-specific photoelectron scattering effects on CO_{2}^{+}(C
^{2}Sigma_{g}^{+}) vibrations
AU G.J.Rathbone, E.D.Poliakoff, John D.Bozek, R.R.Lucchese, and
P.Lin
PP 612-622
TE Variational transition state theory calculations for the rate
constants of the hydrogen scrambling and the dissociation of
BH_{5} using the multiconfiguration molecular mechanics algorithm
AU Kyung Hyun Kim and Yongho Kim
PP 623-630
TE The ground-state tunneling splitting of various carboxylic acid
dimers
AU Christofer S.Tautermann, Andreas F.Voegele, and Klaus R.Liedl
PP 631-637
TE Potential energy curves of diatomic molecular ions from
high-resolution photoelectron spectroscopy. I. The first six
electronic states of Ar_{2}^{+}
AU A.Wueest and F.Merkt
PP 638-646
TE High-level ab initio computations of structures and interaction
energies of naphthalene dimers: Origin of attraction and its
directionality
AU Seiji Tsuzuki, Kazumasa Honda, Tadafumi Uchimaru, and
Masuhiro Mikami
PP 647-659
TE Photodissociation dynamics of the Kr-HBr cluster: The effect of
the rare gas atom substitution
AU S.Lopez-Lopez and A.Garcia-Vela
PP 660-668
TE Many-body effects in molecular photoionization in intense laser
fields; time-dependent Hartree-Fock simulations
AU Masato Suzuki and Shaul Mukamel
PP 669-676
TE Structures of mixed gold-silver cluster cations
(Ag_{m}Au_{n}^{+},m+n<6): Ion mobility measurements and
density-functional calculations
AU Patrick Weis, Oliver Welz, Elena Vollmer, and Manfred M.Kappes
PP 677-684
TE Dipole-bound anions of highly polar molecules: Ethylene
carbonate and vinylene carbonate
AU Nathan I.Hammer, Robert J.Hinde, Robert N.Compton, Kadir Diri,
Kenneth D.Jordan, Dunja Radisic, Sarah T.Stokes, and Kit H.Bowen
PP 685-690
TE Spectroscopy of highly excited vibrational states of HCN in its
ground electronic state
AU R.Z.Martinez, Kevin K.Lehmann, and Stuart Carter
PP 691-703
TE Electron attachment to chlorouracil: A comparison between 6-ClU
and 5-ClU
AU Stephan Denifl, Stefan Matejcik, Sylwia Ptasinska,
Bettina Gstir, Michael Probst, Paul Scheier, Eugen Illenberger,
and Tilmann D.Mark
PP 704-709
TE Intermolecular potential and second virial coefficient of the
water-hydrogen complex
AU Matthew P.Hodges, Richard J.Wheatley, Gregory K.Schenter, and
Allan H.Harvey
PP 710-720
TE Characterization of hydrated Na^{+}(phenol) and K^{+}(phenol)
complexes using infrared spectroscopy
AU Timothy D.Vaden and James M.Lisy
PP 721-730
TE Crossed beams and theoretical studies of the
O(^{3}P)+CH_{4}-->H+OCH_{3} reaction excitation function
AU Diego Troya, George C.Schatz, Donna J.Garton, Amy L.Brunsvold,
and Timothy K.Minton
PP 731-739
TE Effects of pulse strength, width, and sample spinning speed on
the spectral spin diffusion of multiquantum coherences of
spin-(3/2) quadrupolar nuclei
AU Zhihong Liu, Feng Deng, and Shangwu Ding
PP 740-748
TE Molecular electrostatic potentials and electron densities in
nitroazacubanes
AU Nilesh R.Dhumal, Ujwala N.Patil, and Shridhar P.Gejji
PP 749-755
TE Reaction of Cu^{+} with dimethoxyethane: Competition between
association and multiple dissociation channels
AU Hideya Koizumi, Felician Muntean, and P.B.Armentrout
PP 756-766
TE Superexcited state reconstruction of HCl using photoelectron and
photoion imaging
AU Constantin Romanescu, Sergei Manzhos, Dmitrii Boldovsky,
Jennifer Clarke, and Hans-Peter Loock
PP 767-777
TE Vibrational branching ratios in photoionization of CO and N_{2}
AU G.J.Rathbone, R.M.Rao, E.D.Poliakoff, Kwanghsi Wang, and V.McKoy
PP 778-780
TE An overlap expansion method for improving ab initio model
potentials: Anisotropic intermolecular potentials of N_{2}, CO,
and C_{2}H_{2} with He^{*}(2 ^{3}S)
AU Satoshi Maeda, Masakazu Yamazaki, Naoki Kishimoto, and
Koichi Ohno
PP 781-790
TE Bond and mode selectivity in the reaction of atomic chlorine
with vibrationally excited CH_{2}D_{2}
AU Hans A.Bechtel, Zee Hwan Kim, Jon P.Camden, and Richard N.Zare
PP 791-799
TE Simulation of the reactive scattering of F+D_{2} on a model
family of potential energy surfaces with various topographies:
The correlation approach
AU Lev Yu.Rusin, Mikhail B.Sevryuk, and J.Peter Toennies
PP 800-812
TE A different approach for calculating Franck-Condon factors
including anharmonicity
AU Josep M.Luis, David M.Bishop, and Bernard Kirtman
PP 813-822
TE The binding energies of the D_{2d} and S_{4} water octamer
isomers: High-level electronic structure and empirical potential
results
AU Sotiris S.Xantheas and Edoardo Apra
PP 823-828
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Molecular dynamics simulation of liquid N_{2}O_{4}<_->2NO_{2} by
orientation-sensitive pairwise potential. III. Reaction dynamics
AU Toshiko Kato
PP 829-838
TE Fractionation of peptide with disulfide bond for quantum
mechanical calculation of interaction energy with molecules
AU X.H.Chen, D.W.Zhang, and J.Z.H.Zhang
PP 839-844
TE Measurement and dynamics of the spatial distribution of an
electron localized at a metal-dielectric interface
AU Ilya Bezel, Kelly J.Gaffney, Sean Garrett-Roe, Simon H.Liu,
Andre D.Miller, Paul Szymanski, and Charles B.Harris
PP 845-856
TE Classification of secondary relaxation in glass-formers based on
dynamic properties
AU K.L.Ngai and M.Paluch
PP 857-873
TE The effects of solute-solvent electrostatic interactions on
solvatochromic shifts in supercritical CO_{2}
AU Severin Nugent and Branka M.Ladanyi
PP 874-884
TE Rotation-libration and rotor-rotor coupling in 4-methylpyridine
AU M.A.Neumann, M.Plazanet, M.R.Johnson, and H.P.Trommsdorff
PP 885-897
TE On combining molecular dynamics and stochastic dynamics
simulations to compute reaction rates in liquids
AU Yin Guo and Donald L.Thompson
PP 898-902
TE Implicit solvation based on generalized Born theory in different
dielectric environments
AU Michael Feig, Wonpil Im, and Charles L.Brooks III
PP 903-911
TE Optical pump-terahertz probe spectroscopy of dyes in solutions:
Probing the dynamics of liquid solvent or solid precipitate?
AU Filip Kadlec, Christelle Kadlec, Petr Kuzel, Petr Slavicek, and
Pavel Jungwirth
PP 912-917
TE Vibrational relaxation in methyl hydrocarbons at high
temperatures: Propane, isobutene, isobutane, neopentane, and
toluene
AU J.H.Kiefer, G.C.Sahukar, S.Santhanam, N.K.Srinivasan, and
R.S.Tranter
PP 918-925
Surfaces, Interfaces, and Materials
TE Classical density functional theory of orientational order at
interfaces: Application to water
AU Khuloud Jaqaman, Kagan Tuncay, and Peter J.Ortoleva
PP 926-938
TE Monte Carlo molecular simulation of the hydration of
Na-montmorillonite at reservoir conditions
AU L.de Pablo, M.L.Chavez, A.K.Sum, and J.J.de Pablo
PP 939-946
TE Electrokinetic microfluidic phenomena by a lattice Boltzmann
model using a modified Poisson-Boltzmann equation with an
excluded volume effect
AU Baoming Li and Daniel Y.Kwok
PP 947-953
TE Ground state and phase transitions in a system of
arg-cysteamines self-assembled on a Au(111) crystal surface
AU Almas F.Sadreev, Yurii V.Sukhunin, Rodrigo M.Petoral, and
Kajsa Uvdal
PP 954-960
TE Magnetic interactions in calcium and sodium ladder vanadates
AU C.de Graaf, L.Hozoi, and R.Broer
PP 961-967
TE Negative ion formation in electron-stimulated desorption of
CF_{2}Cl_{2} coadsorbed with polar NH_{3} on Ru(0001)
AU S.Solovev, D.O.Kusmierek, and T.E.Madey
PP 968-978
TE Surface reaction mechanisms of hydrazine on Si(100)-2x1 surface:
NH_{3} desorption pathways
AU Chultack Lim and Cheol Ho Choi
PP 979-987
TE Adsorption, diffusion, and dissociation of molecular oxygen at
defected TiO_{2}(110): A density functional theory study
AU M.D.Rasmussen, L.M.Molina, and B.Hammer
PP 988-997
TE Solution stability and variability in a simple model of globular
proteins
AU Richard P.Sear
PP 998-1005
TE Electron-phonon interactions in charged cubic fluorocarbon
cluster, (CF)_{8}
AU Takashi Kato and Tokio Yamabe
PP 1006-1016
TE The structure of fluids confined in crystalline slitlike
nanoscopic pores: Bilayers
AU L.Salamacha, A.Patrykiejew, S.Sokolowski, and K.Binder
PP 1017-1030
TE A washboard with moment of inertia model of gas-surface
scattering
AU Tianying Yan, William L.Hase, and John C.Tully
PP 1031-1043
TE Hydrolysis of a two-membered silica ring on the amorphous silica
surface
AU Mao-Hua Du, Andrew Kolchin, and Hai-Ping Cheng
PP 1044-1054
TE Structure of carbon onions and nanotubes formed by arc in liquids
AU I.Alexandrou, H.Wang, N.Sano, and G.A.J.Amaratunga
PP 1055-1058
TE Solvent-free simulations of fluid membrane bilayers
AU Grace Brannigan and Frank L.H.Brown
PP 1059-1071
Polymers, Biopolymers, and Complex Systems
TE Time series analysis of collective motions in proteins
AU Burak Alakent, Pemra Doruker, and Mehmet C.Camurdan
PP 1072-1088
TE Temperature modeling of laser-irradiated azo-polymer thin films
AU Kevin G.Yager and Christopher J.Barrett
PP 1089-1096
TE Phase behavior of binary mixtures of sterically stabilized
colloids with large size asymmetry
AU Yves Hennequin, Michael Pollard, and Jeroen S.van Duijneveldt
PP 1097-1104
TE Phase behavior in thin films of cylinder-forming ABA block
copolymers: Experiments
AU Armin Knoll, Robert Magerle, and Georg Krausch
PP 1105-1116
TE Phase behavior in thin films of cylinder-forming ABA block
copolymers: Mesoscale modeling
AU A.Horvat, K.S.Lyakhova, G.J.A.Sevink, A.V.Zvelindovsky, and
R.Magerle
PP 1117-1126
TE Role of dissimilar interfaces in thin films of cylinder-forming
block copolymers
AU K.S.Lyakhova, G.J.A.Sevink, A.V.Zvelindovsky, A.Horvat, and
R.Magerle
PP 1127-1137
LETTERS TO THE EDITOR
Notes
TE An estimate of random close packing density in monodisperse hard
spheres
AU Payman Jalali and Mo Li
PP 1138-1139
TE Ferromagnetic dimer interactions in Cu_{2}Cl_{4}(CH_{3}CN)_{2}
AU Chen Liu, Daniel R.Talham, Ju-Hyun Park, Erik Cizmar, and
Mark W.Meisel
PP 1140-1141
Errata
TE Erratum: Structure, bonding, and adhesion at the
TiC(100)/Fe(110) interface from first principles [J. Chem.
Phys., v.118, 8982 (2003)]
AU A.Arya and Emily A.Carter
PP 1142