The Journal of Chemical Physics, 2003, V 118, N 10, March 8.
COMMUNICATIONS
Lateral confinement of image electron wave function by an interfacial dipole
lattice
Gregory Dutton, Jingzhi Pu, Donald G. Truhlar, and X.-Y. Zhu
pp. 4337-4340
Two photon absorption and photo-induced polymerization in partially polymerized
crystals of polydiacetylene poly[4,6-dodecadiyn-1, 10-diol-bis(n-
butoxycarbonylmethylurethane)]
Sergey Polyakov, Thomas Pauchard, George Stegeman, Jeanne Berre'har, and Michel
Schott
pp. 4341-4344
Dynamical mean-field theory for inhomogeneous polymeric systems
Venkat Ganesan and Victor Pryamitsyn
pp. 4345-4348
ARTICLES
Theoretical Methods and Algorithms
Negative Fukui functions: New insights based on electronegativity equalization
Patrick Bultinck, Ramon Carbo'-Dorca, and Wilfried Langenaeker
pp. 4349-4356
Quantum dynamics for dissipative systems: A numerical study of the Wigner-
Fokker-Planck equation
Shesheng Zhang and Eli Pollak
pp. 4357-4364
An efficient orbital transformation method for electronic structure
calculations
Joost VandeVondele and Ju"rg Hutter
pp. 4365-4369
Semiclassical implementation of the mapping Hamiltonian approach for
nonadiabatic dynamics using focused initial distribution sampling
S. Bonella and D. F. Coker
pp. 4370-4385
Ab initio three-body interactions for water. I. Potential and structure of
water trimer
Eric M. Mas, Robert Bukowski, and Krzysztof Szalewicz
pp. 4386-4403
Ab initio three-body interactions for water. II. Effects on structure and
energetics of liquid
Eric M. Mas, Robert Bukowski, and Krzysztof Szalewicz
pp. 4404-4413
Multiresolution analysis in statistical mechanics. I. Using wavelets to
calculate thermodynamic properties
Ahmed E. Ismail, Gregory C. Rutledge, and George Stephanopoulos
pp. 4414-4423
Multiresolution analysis in statistical mechanics. II. The wavelet transform as
a basis for Monte Carlo simulations on lattices
Ahmed E. Ismail, George Stephanopoulos, and Gregory C. Rutledge
pp. 4424-4431
Multidimensional calculation of time-resolved photoelectron angular
distributions: The internal conversion dynamics of pyrazine
Yoshi-ichi Suzuki, Mauro Stener, and Tamar Seideman
pp. 4432-4443
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Ab initio study of the vibronic and spin-orbit structure in the X 2 [Pi]
electronic state of CCCH
M. Peric, M. Mladenovic, K. Tomic, and C. M. Marian
pp. 4444-4451
Dissociation dynamics of the A~ 2A [[double-prime]] state of vinyl radical
Aaron M. Mann, Xiangling Chen, Vladimir A. Lozovsky, and C. Bradley Moore
pp. 4452-4455
Endohedral motions inside capped single-walled carbon nanotubes
Jerzy Cioslowski, Niny Rao, Katarzyna Pernal, and David Moncrieff
pp. 4456-4462
Theoretical study of stereodynamics for the reactions Cl + H2/HD/D2
Mao-Du Chen, Ke-Li Han, and Nan-Quan Lou
pp. 4463-4470
Potential energy surfaces for the Al + O2 reaction
Michael V. Pak and Mark S. Gordon
pp. 4471-4476
Experimental and theoretical determination of rotational-translational state-
to-state rate constants for N2:He collisions at low temperature (32+]
in the energy range of 13.2-17.6 eV: An experimental and theoretical study
Jianbo Liu, M. Hochlaf, and C. Y. Ng
pp. 4487-4498
Four-mode calculation of resonance states of intermediate complexes in the SN2
reaction Cl- + CH3Cl [[prime]] [-->] ClCH3 + Cl [[prime]] -
Stefan Schmatz and Jan Hauschildt
pp. 4499-4516
The near-threshold absorption spectrum of N2
Ch. Jungen, K. P. Huber, M. Jungen, and G. Stark
pp. 4517-4538
Sub-Doppler spectroscopy of the PH radical: Hyperfine structure in the A 3 [Pi] state
James A. J. Fitzpatrick, Oleg V. Chekhlov, Colin M. Western, and Stephen H. Ashworth
pp. 4539-4545
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Hydrogen bonding in liquid methanol, methylamine, and methanethiol studied by
molecular-dynamics simulations
T. Kosztola'nyi, I. Bako', and G. Pa'linka's
pp. 4546-4555
Cascading third-order Raman process studied by six-wave mixing broadband
multiplex coherent anti-Stokes Raman scattering spectroscopy
Hideaki Kano and Hiro-o Hamaguchi
pp. 4556-4562
Molecular dynamics study of aqueous solvation dynamics following OClO photoexcitation
Craig Brooksby, Oleg V. Prezhdo, and Philip J. Reid
pp. 4563-4572
Estimation of the degree of hydrogen bonding between quinoline and water by
ultraviolet-visible absorbance spectroscopy in sub- and supercritical water
Mitsumasa Osada, Katsunori Toyoshima, Takakazu Mizutani, Kimitaka Minami, Masaru
Watanabe, Tadafumi Adschiri, and Kunio Arai
pp. 4573-4577
The relative contributions of temperature and volume to structural relaxation
of van der Waals molecular liquids
M. Paluch, C. M. Roland, R. Casalini, G. Meier, and A. Patkowski
pp. 4578-4582
Energy landscapes of model glasses. II. Results for constant pressure
Thomas F. Middleton and David J. Wales
pp. 4583-4593
Effective interaction range in the spin crossover phenomenon: Wajnflasz and domain models
Masamichi Nishino, Seiji Miyashita, and Kamel Boukheddaden
pp. 4594-4597
Diffusion and reaction for a spherical source and sink
Nyre'e McDonald and William Strieder
pp. 4598-4605
Dielectric relaxation spectroscopy of 2-propanol-water mixtures
Takaaki Sato and Richard Buchner
pp. 4606-4613
Surfaces, Interfaces, and Materials
Absence of the rotator phase and evolution of dynamical motions in cluster
monolayers
R. Mukhopadhyay, S. Mitra, T. Pradeep, I. Tsukushi, and S. Ikeda
pp. 4614-4619
Multilayer water adsorption on rutile TiO2(110): A first-principles study
Changjun Zhang and Philip J. D. Lindan
pp. 4620-4630
Self-affine roughness effects on the double-layer charge density and
capacitance in the nonlinear regime
G. Palasantzas and G. M. E. A. Backx
pp. 4631-4635
Molecular dynamics simulations of granular compaction: The single granule case
Francisco X. Sanchez-Castillo, Jamshed Anwar, and David M. Heyes
pp. 4636-4648
Theory of polyelectrolyte adsorption on heterogeneously charged surfaces
applied to soluble protein-polyelectrolyte complexes
R. de Vries, F. Weinbreck, and C. G. de Kruif
pp. 4649-4659
Thickness dependent crystallization kinetics of sub-micron amorphous solid
water films
D. J. Safarik, R. J. Meyer, and C. B. Mullins
pp. 4660-4671
Polymers, Biopolymers, and Complex Systems
Copolymers with designed proteinlike sequences obtained by polymeranalogous
transformations of homopolymer globules
Semion I. Kuchanov and Alexei R. Khokhlov
pp. 4672-4683
Association in electrolyte solutions: Rodlike polyelectrolytes in multivalent
salts
P. Gonza'lez-Mozuelos and M. Olvera de la Cruz
pp. 4684-4691
Ion concentrations and velocity profiles in nanochannel electroosmotic flows
R. Qiao and N. R. Aluru
pp. 4692-4701
Density functional theory for nonuniform polymers: Accurate treatment of the
effect of attractive interactions
Chandra N. Patra and Arun Yethiraj
pp. 4702-4706
Study of the energy transfer processes in polyfluorene doped with tetraphenyl
porphyrin
Benjamin P. Lyons, Kam Sing Wong, and Andrew P. Monkman
pp. 4707-4711
The bending rigidity of an amphiphilic bilayer from equilibrium and
nonequilibrium molecular dynamics
W. K. den Otter and W. J. Briels
pp. 4712-4720
Monte Carlo simulation of homopolymer chains. I. Second virial coefficient
Ian M. Withers, Andrey V. Dobrynin, Max L. Berkowitz, and Michael Rubinstein
pp. 4721-4732
Correlation between rate of folding, energy landscape, and topology in the
folding of a model protein HP-36
Arnab Mukherjee and Biman Bagchi
pp. 4733-4747
The effect of topological constraint on the theta temperature of a knotted
polymer
Yu-Jane Sheng and Chen-Shin Liao
pp. 4748-4753
Resistance proof, folding-inhibitor drugs
R. A. Broglia, G. Tiana, and R. Berera
pp. 4754-4758
Effective force between confined colloids clothed by end-grafted polymer chains
in solution
M. Benhamou, M. Himmi, and F. Benzouine
pp. 4759-4765
LETTERS TO THE EDITOR
Comments
Comment on "Atomization energies and enthalpies of formation of the SnBin (n =
1-3) gaseous molecules by Knudsen cell mass spectrometry" [J. Chem. Phys. 116,
6957 (2002)]
Detlev Figgen, Wolfgang Mu"ller, Marcus Schweizer, Hermann Stoll, and Kirk A.
Peterson
pp. 4766-4767
Response to "Comment on `Atomization energies and enthalpies of formation of
the SnBin (n = 1-3) gaseous molecules by Knudsen cell mass spectrometry' " [J.
Chem. Phys. 118, 4766 (2003)]
Giovanni Meloni and Karl A. Gingerich
p. 4768