The Journal of Chemical Physics, 2003, V 118, N 2, January 8.
COMMUNICATIONS
Analytic continuation for quantum nonadiabatic rate constants
Andrei A. Golosov, David R. Reichman, and Eran Rabani
pp. 457-460
ARTICLES
Theoretical Methods and Algorithms
Connections between second-order Go"rling-Levy and many-body perturbation
approaches in density functional theory
Stanislav Ivanov, So Hirata, Ireneusz Grabowski, and Rodney J. Bartlett
pp. 461-470
Relativistic effects on the nuclear magnetic shielding tensor
J. I. Melo, M. C. Ruiz de Azua, C. G. Giribet, G. A. Aucar, and R. H. Romero
pp. 471-486
Valence basis sets for relativistic energy-consistent small-core actinide
pseudopotentials
Xiaoyan Cao, Michael Dolg, and Hermann Stoll
pp. 487-496
Molecular motors driven by laser pulses: Role of molecular chirality and photon
helicity
Kunihito Hoki, Masahiro Yamaki, Shiro Koseki, and Yuichi Fujimura
pp. 497-504
Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point
vibrationally averaged (ZPVA) first hyperpolarizability
Oliver Quinet, Bernard Kirtman, and Benoi^t Champagne
pp. 505-513
A discrete solvent reaction field model within density functional theory
Lasse Jensen, Piet Th. van Duijnen, and Jaap G. Snijders
pp. 514-521
Linear response at the 4-component relativistic level: Application to the
frequency-dependent dipole polarizabilities of the coinage metal dimers
T. Saue and H. J. Aa. Jensen
pp. 522-536
Counterpoise-corrected geometries and harmonic frequencies of N-body clusters:
Application to (HF)n (n = 3,4)
Pedro Salvador and Malgorzata M. Szczesniak
pp. 537-549
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Electronic and photophysical properties of C60Cl24
P. F. Coheur, J. Lie'vin, R. Colin, and B. Razbirin
pp. 550-556
A computational study of chlorofluoro-methyl radicals
M. Schwartz, L. R. Peebles, R. J. Berry, and Paul Marshall
pp. 557-564
Quantum mechanical and quasi-classical trajectory study of the C(1D) + H2
reaction dynamics
L. Ban~ares, F. J. Aoiz, P. Honvault, B. Bussery-Honvault, and J.-M. Launay
pp. 565-568
Quantum reactive scattering in three dimensions using adiabatically adjusting
principal axis hyperspherical coordinates: Periodic distributed approximating
functional method for surface functions
Keming Zhang, Gregory A. Parker, Donald J. Kouri, David K. Hoffman, and Srinivasan S. Iyengar
pp. 569-581
Analytical fittings for the global potential energy surface of the ground state
of methylene
Jen-Shiang K. Yu, Sue-ying Chen, and Chin-Hui Yu
pp. 582-594
Control of vibrational ionization branching through feedback-optimized tailored
femtosecond laser pulses
E. Hertz, G. Nersisyan, N. A. Papadogiannis, and D. Charalambidis
pp. 595-599
Photodissociation of the ArHBr complex investigated with the multiconfiguration
time-dependent Hartree approach
J. Trin, M. Monnerville, B. Pouilly, and H.-D. Meyer
pp. 600-609
Theoretical investigation of the temperature dependence of the O + O2 exchange
reaction
Paul Fleurat-Lessard, Sergy Yu. Grebenshchikov, Ru"diger Siebert, Reinhard Schinke, and Nadine Halberstadt
pp. 610-621
CF A 2 [Sigma] +-X 2 [Pi] and B 2 [Delta] -X 2 [Pi] study by broadband
absorption spectroscopy in a plasma etch reactor: Determination of transition
probabilities, CF X 2 [Pi] concentrations, and gas temperatures
Jorge Luque, Eric A. Hudson, and Jean-Paul Booth
pp. 622-632
Kinetic and mechanistic studies on the abstraction reactions of atomic O (3P) with (CH3)2SiH2 and (CH3)3SiH
Qingzhu Zhang, Yueshu Gu, and Shaokun Wang
pp. 633-642
Tunneling dynamics of the NH chromophore in NHD2 during and after coherent
infrared excitation
Roberto Marquardt, Martin Quack, Ioannis Thanopulos, and David Luckhaus
pp. 643-658
Intramolecular vibrational energy redistribution, mode specificity, and
nonexponential unimolecular decay dynamics of vibrationally highly excited
states of DCO ( [X-tilde ] 2A [[prime]] )
F. Renth, F. Temps, and A. Tro"llsch
pp. 659-668
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Rigorous calculation of electric field effects on the free energy change of the
electron transfer reaction
Kazuhiko Seki, S. D. Traytak, and M. Tachiya
pp. 669-679
Physical limit of stability in supercooled D2O and D2O + H2O mixtures
S. B. Kiselev and J. F. Ely
pp. 680-689
Modeling velocity autocorrelation functions of confined fluids: A memory
function approach
S. H. Krishnan and K. G. Ayappa
pp. 690-705
Density inhomogeneities and electron mobility in supercritical xenon
Richard A. Holroyd, Kengo Itoh, and Masaru Nishikawa
pp. 706-710
Basis set and electron correlation effects on ab initio electronic and
vibrational nonlinear optical properties of conjugated organic molecules
Miquel Torrent-Sucarrat, Miquel Sola`, Miquel Duran, Josep M. Luis, and Bernard
Kirtman
pp. 711-718
Relaxation of the structure of simple metal ion complexes in aqueous solutions
at up to supercritical conditions
Robert A. Mayanovic, Sumedha Jayanetti, Alan J. Anderson, William A. Bassett,
and I-Ming Chou
pp. 719-727
Calculation of the melting point of NaCl by molecular simulation
Jamshed Anwar, Daan Frenkel, and Massimo G. Noro
pp. 728-735
The role of total pressure in gas-phase nucleation: A diffusion effect
S.-M. Suh, S. L. Girshick, and M. R. Zachariah
pp. 736-745
Exciton exciton annihilation dynamics in chromophore complexes. I. Multiexciton
density matrix formulation
B. Bru"ggemann and V. May
pp. 746-759
Surfaces, Interfaces, and Materials
Molecular beam study of CH4 oxidation on a Pt(111)-(2?2)-O surface
Takahiro Kondo, Takashi Sasaki, and Shigehiko Yamamoto
pp. 760-767
A kinetic theory of homogeneous bubble nucleation
Vincent K. Shen and Pablo G. Debenedetti
pp. 768-783
Polymer crystallization on pre-patterned substrates
G. Dorenbos, J.-U. Sommer, and G. Reiter
pp. 784-791
Homogeneous bubble nucleation in liquids: The classical theory revisited
Can F. Delale, Jan Hruby, and Frantisek Marsik
pp. 792-806
Inherent structures of crystalline pentacene
Raffaele Guido Della Valle, Elisabetta Venuti, Aldo Brillante, and Alberto
Girlando
pp. 807-815
Wetting of nanopatterned surfaces: The striped surface
M. Schneemilch, N. Quirke, and J. R. Henderson
pp. 816-829
Application of the fundamental measure density functional theory to the
adsorption in cylindrical pores
Susana Figueroa-Gerstenmaier, Felipe J. Blas, Josep Bonet Avalos, and Lourdes F. Vega
pp. 830-842
Microcanonical unimolecular rate theory at surfaces. I. Dissociative
chemisorption of methane on Pt(111)
A. Bukoski, D. Blumling, and I. Harrison
pp. 843-871
Nucleation of pores in amphiphile bilayers
V. Talanquer and David W. Oxtoby
pp. 872-877
What causes the carbon nanotubes collapse in a chemical vapor deposition
process
Weizhong Qian, Fei Wei, Tang Liu, Zhanwen Wang, and Yongdan Li
pp. 878-882
Polymers, Biopolymers, and Complex Systems
Collapse transition for isolated square-well chain molecules: The exact density
of states for short chains
Mark P. Taylor
pp. 883-891
On the relation between the compressibility and the static structure factor of
a fluid with a state-dependent pair-potential
C. F. Tejero and M. Baus
pp. 892-896
Effect of curvature and twist on the conformations of a fluctuating ribbon
David A. Kessler and Y. Rabin
pp. 897-904
Thin films of asymmetric triblock copolymers: A Monte Carlo study
Grzegorz Szamel and Marcus Mu"ller
pp. 905-913
Role of intramolecular energy on polyolefin miscibility: Isotactic
polypropylene/polyethylene blends
David Heine, David T. Wu, John G. Curro, and Gary S. Grest
pp. 914-924
Brownian dynamics simulations of polymer stretching and transport in a complex
electroosmotic flow
Ajay S. Panwar and Satish Kumar
pp. 925-936
Collapse or swelling dynamics of homopolymer rings: Self-consistent Hartree approach
Vakhtang G. Rostiashvili, Nam-Kyung Lee, and Thomas A. Vilgis
pp. 937-951
Statistics, pathways and dynamics of single molecule protein folding
Jin Wang
pp. 952-958
First-passage time distribution and non-Markovian diffusion dynamics of protein
folding
Chi-Lun Lee, George Stell, and Jin Wang
pp. 959-968
On the charge overcompensation of quenched polyelectrolyte stars
electrostatically adsorbed onto a quenched oppositely charged planar surface
F. A. M. Leermakers, J. M. P. van den Oever, and E. B. Zhulina
pp. 969-980
The fundamental photophysics of conjugated oligomer herringbone aggregates
Frank C. Spano
pp. 981-994
LETTERS TO THE EDITOR
Errata
Erratum: "Solid-fluid equilibrium in molecular models of n-alkanes" [J. Chem.
Phys. 110, 664 (1999)]
A. P. Malanoski and P. A. Monson
p. 995
Erratum: "Fluorescence dynamics of phenylene substituted polyphenylenevinylene-
trinitrofluorenone blend systems" [J. Chem. Phys. 117, 1395 (2002)]
C. Im, J. M. Lupton, P. Schouwink, S. Heun, H. Becker, and H. Baessler
p. 996