The Journal of Chemical Physics, 2003, V 118, N 8, February 22.
COMMUNICATIONS
A scaling principle for the dynamics of density fluctuations in atomic liquids
Thomas Young and Hans C. Andersen
pp. 3447-3450
Nuclear magnetic resonance noise spectroscopy using two-photon excitation
Carl A. Michal
pp. 3451-3454
Free energy barrier to melting of single-chain polymer crystallite
Wenbing Hu, Daan Frenkel, and Vincent B. F. Mathot
pp. 3455-3457
ARTICLES
Theoretical Methods and Algorithms
Molecular vibrations: Iterative solution with energy selected bases
Hee-Seung Lee and John C. Light
pp. 3458-3469
Multichromophore excitons and resonance energy transfer: Molecular quantum
electrodynamics
Robert D. Jenkins and David L. Andrews
pp. 3470-3479
Correlation between electronic and molecular structure distortions and
vibrational properties. I. Adiabatic approximations
Minhaeng Cho
pp. 3480-3490
Correlation between electronic and molecular structure distortions and
vibrational properties. II. Amide I modes of NMA-nD2O complexes
Sihyun Ham, Joo-Hee Kim, Hochan Lee, and Minhaeng Cho
pp. 3491-3498
Cooperative effects in one-dimensional chains of three-center hydrogen bonding
interactions
Rube'n D. Parra, Satya Bulusu, and X. C. Zeng
pp. 3499-3509
Performance of coupled cluster theory in thermochemical calculations of small
halogenated compounds
David Feller, Kirk A. Peterson, Wibe A. de Jong, and David A. Dixon
pp. 3510-3522
Modeling chemical reactions for conformationally mobile systems with force
field methods
Per T. Olsen and Frank Jensen
pp. 3523-3531
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
On the efficient representation of comprehensive, precise spectroscopic data
sets: The A state of I2
Joel Tellinghuisen
pp. 3532-3537
Rotation-vibration states of H [3+] at dissociation
Maxim A. Kostin, Oleg L. Polyansky, Jonathan Tennyson, and Hamse Y. Mussa
pp. 3538-3542
Emission spectra of TiH and TiD near 938 nm
Nils Andersson, Walter J. Balfour, Peter F. Bernath, Bo Lindgren, and Ram S. Ram
pp. 3543-3548
Rotational spectra of C4N, C6N, and the isotopic species of C3N
M. C. McCarthy, G. W. Fuchs, J. Kucera, G. Winnewisser, and P. Thaddeus
pp. 3549-3557
Structures and stabilities of small silicon clusters: Ab initio molecular-
orbital calculations of Si7-Si11
Xiaolei Zhu and X. C. Zeng
pp. 3558-3570
Ionization energies and spatial volumes of the singly occupied molecular
orbital in hydrated magnesium clusters [Mg,nH2O]+
Bjo"rn M. Reinhard and Gereon Niedner-Schatteburg
pp. 3571-3582
Short H-bonds and spontaneous self-dissociation in (H2O)20: Effects of H-
topology
Jer-Lai Kuo, Cristian V. Ciobanu, Lars Ojama"e, Isaiah Shavitt, and Sherwin J.
Singer
pp. 3583-3588
The absorption spectroscopy of the lowest pseudorotational states of
tetrahydrofuran
Dmitry G. Melnik, Sandhya Gopalakrishnan, Terry A. Miller, and Frank C. De Lucia
pp. 3589-3599
Photodissociation of highly vibrationally excited NH3 in the 5 [nu] N-H region
Initial vibrational state dependence of N-H bond dissociation cross section
Hiroshi Akagi, Keiichi Yokoyama, and Atsushi Yokoyama
pp. 3600-3611
Infrared spectroscopy of (CO2)N nanoparticles
(30 < N < 14500) flowing in a uniform supersonic expansion
A. Bonnamy, R. Georges, A. Benidar, J. Boissoles, A. Canosa, and B. R. Rowe
pp. 3612-3621
Infrared emission spectra of BeH2 and BeD2
A. Shayesteh, K. Tereszchuk, P. F. Bernath, and R. Colin
pp. 3622-3627
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Phase behavior of Stockmayer fluids confined to a nonpolar porous material
C. Spo"ler and S. H. L. Klapp
pp. 3628-3638
Ab initio molecular dynamics simulation of hydrogen fluoride at several
thermodynamic states
Markus Kreitmeir, Helmut Bertagnolli, Jens J?rgen Mortensen, and Michele
Parrinello
pp. 3639-3645
Computer simulation of structural properties of dilute aqueous solutions
argon at supercritical conditions
V. De Grandis, P. Gallo, and M. Rovere
pp. 3646-3650
Linear and nonlinear infrared signatures of local [alpha] - and 310-helical
structures in alanine polypeptides
Andrew M. Moran, Seung-Min Park, Jens Dreyer, and Shaul Mukamel
pp. 3651-3659
Investigating pure vibrational dephasing of I [3-]
solution: Temperature dependence of T [2*] for the
fundamental and first harmonic of [nu] 1
Erez Gershgoren, Zhaohui Wang, Sanford Ruhman, Jiri Vala, and Ronnie Kosloff
pp. 3660-3667
Structure of nonuniform three-component fluid mixtures: A density-functional
approach
Chandra N. Patra and Swapan K. Ghosh
pp. 3668-3676
Effect of molecular elongation on the thermal conductivity of diatomic liquids
Takashi Tokumasu, Taku Ohara, and Kenjiro Kamijo
pp. 3677-3685
Spin counting experiments in the dipolar-ordered state
H. Cho, D. G. Cory, and C. Ramanathan
pp. 3686-3691
Liquid-phase adaptive femtosecond quantum control: Removing intrinsic intensity
dependencies
T. Brixner, N. H. Damrauer, B. Kiefer, and G. Gerber
pp. 3692-3701
Effect of a nearby charge-ordered phase on correlation functions in ionic systems
A. Ciach, W. T. Go'zdz, and R. Evans
pp. 3702-3710
Surfaces, Interfaces, and Materials
Effects of microscopic disorder in electroabsorption spectroscopy:
Orientational disorder in the fullerene crystal
Andrzej Eilmes and Piotr Petelenz
pp. 3711-3716
Biological calcium phosphates and Posner's cluster
Xilin Yin and Malcolm J. Stott
pp. 3717-3723
CO-induced restructuring of Pt(110)-(1?2): Bridging the pressure gap with high-
pressure scanning tunneling microscopy
P. Thostrup, E. Kruse Vestergaard, T. An, E. L?gsgaard, and F. Besenbacher
pp. 3724-3730
Charge trapping in DNA due to intrinsic vibrational hot spots
G. Kalosakas, K. ?. Rasmussen, and A. R. Bishop
pp. 3731-3735
Two-vibron bound states lifetime in a one-dimensional molecular lattice coupled
to acoustic phonons
V. Pouthier
pp. 3736-3747
Core level spectra of amorphous carbon nitride
J. M. Ripalda, E. Roma'n, L. Gala'n, I. Montero, S. Lizzit, A. Baraldi,
G. Comelli, G. Paolucci, and A. Goldoni
pp. 3748-3755
The electrostatic potential profile along a biased molecular wire: A model
quantum-mechanical calculation
Ste'phane Pleutin, Hermann Grabert, Gert-Ludwig Ingold, and Abraham Nitzan
pp. 3756-3763
Three-dimensional band structure and bandlike mobility in oligoacene single
crystals: A theoretical investigation
Y. C. Cheng, R. J. Silbey, D. A. da Silva Filho, J. P. Calbert, J. Cornil, and
J. L. Bre'das
pp. 3764-3774
Corrections to the strong-stretching theory of polymer brushes due to the
proximal layer
M. W. Matsen and J. M. Gardiner
pp. 3775-3781
Orbital rehybridization in n-octane adsorbed on Cu(110)
H. O"stro"m, L. Triguero, K. Weiss, H. Ogasawara, M. G. Garnier, D. Nordlund,
M. Nyberg, L. G. M. Pettersson, and A. Nilsson
pp. 3782-3789
Electrostatically induced submicron patterning of thin perfect and leaky
dielectric films: A generalized linear stability analysis
Leonard F. Pease III and William B. Russel
pp. 3790-3803
Molecular concepts of normal and superconducting states in acenes and B, N-
substituted acenes: A theoretical study
Takashi Kato and Tokio Yamabe
pp. 3804-3815
Polymers, Biopolymers, and Complex Systems
Sphere-to-rod transitions of micelles in model nonionic surfactant solutions
Zaid A. Al-Anber, Josep Bonet i Avalos, M. Antonio Floriano, and Allan D. Mackie
pp. 3816-3826
Ultrafast crystallization of polar polymer melts
Richard H. Gee and Laurence E. Fried
pp. 3827-3834
Extended test-particle method for predicting the inter- and intramolecular
correlation functions of polymeric fluids
Yang-Xin Yu and Jianzhong Wu
pp. 3835-3842
Using self-consistent fields to bias Monte Carlo methods with applications to
designing and sampling protein sequences
Jinming Zou and Jeffery G. Saven
pp. 3843-3854
Simulations of single grafted polyelectrolyte chains: ssDNA and dsDNA
Paul S. Crozier and Mark J. Stevens
pp. 3855-3860
Solvent effect on single-chain collapse of poly(methyl methacrylate) in
tert-butyl alcohol
Yoshiki Nakamura, Naoki Sasaki, and Mitsuo Nakata
pp. 3861-3866
Self-diffusion of linear and cyclic alkanes, measured with pulsed-gradient
spin-echo nuclear magnetic resonance
E. von Meerwall, R. Ozisik, W. L. Mattice, and P. M. Pfister
pp. 3867-3873
Efficient Monte Carlo sampling for long molecular chains using local moves,
tested on a solvated lipid bilayer
Mihaly Mezei
pp. 3874-3879
Phase separation in suspensions of colloids, polymers and nanoparticles: Role
of solvent quality, physical mesh, and nonlocal entropic repulsion
Y.-L. Chen, K. S. Schweizer, and M. Fuchs
pp. 3880-3890
Free energy landscapes of model peptides and proteins
David A. Evans and David J. Wales
pp. 3891-3897
Linear gradient copolymer melt brushes
Galen T. Pickett
pp. 3898-3903
LETTERS TO THE EDITOR
Notes
Osmotic pressure of isotropic solutions of rodlike polymers
Arun Yethiraj
pp. 3904-3905
Errata
Erratum:"Ultrafast dichroism spectroscopy of anthracene in solution. II.
Solvation dynamics from a one-dimensional experiment" [J. Chem. Phys. 115, 4223 (2001)]
Yunhan Zhang and Mark A. Berg
p. 3906