The Journal of Chemical Physics, 2003, V 118, N 22, June 8.
COMMUNICATIONS
TE A new method for wave packet dynamics: Derivative propagation
along quantum trajectories
AU Corey J.Trahan, Keith Hughes, and Robert E.Wyatt
PP 9911-9914
ARTICLES
Theoretical Methods and Algorithms
TE Direct calculation of liquid-vapor phase equilibria from
transition matrix Monte Carlo simulation
AU Jeffrey R.Errington
PP 9915-9925
TE Extended methods of molecular dynamic simulations under
hydrostatic pressure and/or isostress
AU Keiko M.Aoki, Makoto Yoneya, and Hiroshi Yokoyama
PP 9926-9936
TE Anion electric field is related to hydration energy
AU Daniel M.Chipman
PP 9937-9942
TE Hermite Gaussian auxiliary functions for the variational fitting
of the Coulomb potential in density functional methods
AU Andreas M.Koester
PP 9943-9951
TE On the properties of the seam and branching spaces of conical
intersections in molecules with an odd number of electrons: A
group homomorphism approach
AU Seungsuk Han and David R.Yarkony
PP 9952-9962
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Theoretical and experimental studies on the hydroquinone-argon
1:1 complex: A blueshifted O-H-Ar bond
AU P.S.Meenakshi, N.Biswas, and S.Wategaonkar
PP 9963-9970
TE Infrared photon echo signatures of hydrogen bond connectivity in
the cyclic decapeptide antamanide
AU Andrew M.Moran, Seung-Min Park, and Shaul Mukamel
PP 9971-9980
TE Water heptamer with an excess electron: Ab initio study
AU Han Myoung Lee, Seung Bum Suh, and Kwang S.Kim
PP 9981-9986
TE Calculation of the ^{129}Xe chemical shift in Xe@C_{60}
AU Devin N.Sears and Cynthia J.Jameson
PP 9987-9989
TE Thermal decomposition of ethanol. II. A computational study of
the kinetics and mechanism for the H+C_{2}H_{5}OH reaction
AU J.Park, Z.F.Xu, and M.C.Lin
PP 9990-9996
TE Theoretical study of the rovibrationally resolved transitions of
CaH
AU P.F.Weck, P.C.Stancil, and K.Kirby
PP 9997-10005
TE Collisional intersystem crossing of N_{2}(a' ^{1}Sigma_{u}^{-})
to produce triplet-state molecular nitrogen
AU Hironobu Umemoto, Mizuki Oku, and Tetsuya Iwai
PP 10006-10011
TE Full-dimensionality quantum calculations of acetylene-vinylidene
isomerization
AU Shengli Zou, Joel M.Bowman, and Alex Brown
PP 10012-10023
TE High-resolution threshold-ionization spectroscopy of NH_{3}
AU R.Seiler, U.Hollenstein, T.P.Softley, and F.Merkt
PP 10024-10033
TE Mass analyzed threshold ionization spectroscopy of indoline
cation: Cyclization effect and large amplitude vibrations
AU Jung Lee Lin, Jieli Lin, Rong Hu Wu, and Wen Bih Tzeng
PP 10034-10041
TE Calculation of bound and resonance states of HO_{2} for nonzero
total angular momentum
AU Hong Zhang and Sean C.Smith
PP 10042-10050
TE Dramatic response effects in the photoionization of the
second-row hydrides: A time-dependent density functional
investigation
AU G.Fronzoni, M.Stener, and P.Decleva
PP 10051-10064
TE Low-lying electronic states of difluorodioxirane
AU Jie Song, Yuriy G.Khait, Hefeng Wang, and Mark R.Hoffmann
PP 10065-10072
TE The essential role of hydrogen atoms in the electron-phonon
interactions in the monocation of cubic hydrocarbon cluster,
(CH)_{8}
AU Takashi Kato and Tokio Yamabe
PP 10073-10084
TE A quantum mechanical/molecular mechanical approach to the
investigation of particle-molecule interactions
AU Marianne Sloth, Merete Bilde, and Kurt V.Mikkelsen
PP 10085-10092
TE Dynamics of OH formation in photodissociation of pyruvic acid at
193 nm
AU Suresh Dhanya, Dilip K.Maity, Hari P.Upadhyaya, Awadhesh Kumar,
Prakash D.Naik, and Rameshwar D.Saini
PP 10093-10100
TE Permutational symmetry, isotope effects, side crossing, and
singlet-triplet splitting in anthracene-He_{N} (N=1, 2) clusters
AU Andreas Heidenreich and Joshua Jortner
PP 10101-10119
TE Acidic protons before take-off: A comparative jet Fourier
transform infrared study of small HCl- and HBr-solvent complexes
AU Michal Farnik, Marcus Weimann, and Martin A.Suhm
PP 10120-10136
TE Probing hydrogen bond potential surfaces for out-of-plane
geometries: Near-infrared combination band torsional (nu_{6})
spectroscopy in (HCl)_{2}
AU Michal Farnik, Scott Davis, and David J.Nesbitt
PP 10137-10148
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Coarse Brownian dynamics for nematic liquid crystals:
Bifurcation, projective integration, and control via stochastic
simulation
AU C.I.Siettos, M.D.Graham, and I.G.Kevrekidis
PP 10149-10156
TE Equation of state theory based on excluded volume
AU Anatoly I.Rusanov
PP 10157-10163
TE Phase diagrams of Zwanzig models: The effect of polydispersity
AU Yuri Martinez-Raton and Jose A.Cuesta
PP 10164-10173
TE Ab initio lattice dynamics and structural stability of MgO
AU Artem R.Oganov, Michael J.Gillan, and G.David Price
PP 10174-10182
Surfaces, Interfaces, and Materials
TE Ti-chabazite as a model system of Ti(IV) in Ti-zeolites: A
periodic approach
AU Alessandro Damin, Silvia Bordiga, Adriano Zecchina, Klaus Doll,
and Carlo Lamberti
PP 10183-10194
TE Effects of solvent model flexibility on aqueous electrolyte
behavior between electrodes
AU Clint G.Guymon, Matthew L.Hunsaker, John N.Harb,
Douglas Henderson, and Richard L.Rowley
PP 10195-10202
TE Adsorption-desorption equilibrium and kinetics on surfaces
undergoing self-similar reversible reconstruction
AU G.F.Cerofolini
PP 10203-10211
TE Intermolecular reactivity study to scale adsorption property of
para- and meta-substituted nitrobenzene over 2:1 dioctahedral
smectite
AU Abhijit Chatterjee, Takeo Ebina, Takashi Iwasaki, and
Fujio Mizukami
PP 10212-10220
TE Atomic layer deposition of Al_{2}O_{3} on H-passivated Si. I.
Initial surface reaction pathways with H/Si(100)-2x1
AU Mathew D.Halls and Krishnan Raghavachari
PP 10221-10226
TE Dynamics of complex interfaces. I. Rheology, morphology, and
diffusion
AU A.El Afif, D.De Kee, R.Cortez, and D.P.Gaver III
PP 10227-10243
TE Dynamics of complex interfaces. II. Diffusion and morphology
AU A.El Afif, D.De Kee, R.Cortez, and D.P.Gaver III
PP 10244-10253
Polymers, Biopolymers, and Complex Systems
TE Ice nucleation in aqueous solutions of poly[ethylene glycol]
with different molar mass
AU Bernhard Zobrist, Uwe Weers, and Thomas Koop
PP 10254-10261
TE A simulation study of lyotropic isotropic-nematic phase
transitions in polydisperse chain systems
AU Fernando A.Escobedo
PP 10262-10275
TE Coarse-grained molecular dynamics simulations of polymer melts
in transient and steady shear flow
AU J.T.Padding and W.J.Briels
PP 10276-10286
TE Dependence of the viscosity on the chain end dynamics in polymer
melts
AU Matthias Paesens
PP 10287-10292
TE Nucleation of stable cylinders from a metastable lamellar phase
in a diblock copolymer melt
AU Robert A.Wickham, An-Chang Shi, and Zhen-Gang Wang
PP 10293-10305
TE Stabilization of ion channels due to membrane-mediated elastic
interaction
AU Michael B.Partenskii, Gennady V.Miloshevsky, and Peter C.Jordan
PP 10306-10311
TE Investigating a link between all-atom model simulation and the
Ising-based theory on the helix-coil transition. II.
Nonstationary properties
AU Mitsunori Takano, Hironori K.Nakamura, Kuniaki Nagayama, and
Akira Suyama
PP 10312-10322
TE Accelerated Stokesian dynamics: Brownian motion
AU Adolfo J.Banchio and John F.Brady
PP 10323-10332
TE Phase diagram of solutions of stiff-chain macromolecules: A
Monte Carlo simulation
AU V.A.Ivanov, M.R.Stukan, M.Mueller, W.Paul, and K.Binder
PP 10333-10342
TE Lattice-model study of the thermodynamic interplay of polymer
crystallization and liquid-liquid demixing
AU Wenbing Hu, Daan Frenkel, and Vincent B.F.Mathot
PP 10343-10348
LETTERS TO THE EDITOR
Errata
TE Density functional calculations of the structures and binding
energies of Ni_{2}C_{n} clusters (n=7-11)
AU R.C.Longo and L.J.Gallego
PP 10349-10350
COMMENTS
TE Comment on "Direct determination of kinetic fragility indices of
glassforming liquids by differential scanning calorimetry:
Kinetic versus thermodynamic fragilities" [J. Chem. Phys.,
v.117, 10184 (2002)]
AU C.M.Roland, P.G.Santangelo, C.G.Robertson, and K.L.Ngai
PP 10351-10352
TE Response to "Comment on `Direct determination of the fragility
indices of glassforming liquids by differential scanning
calorimetry: Kinetic versus thermodynamic fragilities'" [J.
Chem. Phys., v.118, 10351 (2003)]
AU Li-Min Wang and C.Austen Angell
PP 10353-10355
ERRATA
TE Erratum: "Inhomogeneous gas model for electron mobility in high
density neon gas" [J. Chem. Phys., v.118, 2760 (2003)]
AU A.F.Borghesani and T.F.O'Malley
PP 10356