The Journal of Chemical Physics, 2004, V 121, N 13, 1 October.

 Signal irreproducibility in high-field solution 
 magnetic resonance experiments caused 
 by spin turbulence
Susie Y. Huang, Jamie D. Walls, You Wang, 
Warren S. Warren, and Yung-Ya Lin
pp. 6105-6109

 State-of-the-art density matrix renormalization 
 group and coupled cluster theory studies 
 of the nitrogen binding curve
Garnet Kin-Lic Chan, Mihaly Kallay, 
and Jurgen Gauss
pp. 6110-6116

 Quantum process tomography of the 
quantum Fourier transform
Yaakov S. Weinstein, Timothy F. Havel, 
Joseph Emerson, Nicolas Boulant, 
Marcos Saraceno, Seth Lloyd, 
and David G. Cory
pp. 6117-6133

 A framework model based on the 
Smoluchowski equation in two 
reaction coordinates
Mark F. Schumaker and David S. Watkins
pp. 6134-6144

 Quadratic response functions in the 
time-dependent four-component 
Hartree-Fock approximation
Patrick Norman and Hans 
Jorgen Aa. Jensen
pp. 6145-6154

 Vibronic coupling and double excitations 
 in linear response time-dependent 
 density functional calculations:
 Dipole-allowed states of N2
Johannes Neugebauer, Evert Jan Baerends, 
and Marcel Nooijen
pp. 6155-6166

 Fluctuation theorem and Onsager 
 reciprocity relations
D. Andrieux and P. Gaspard
pp. 6167-6174

 Complex autocorrelation function and 
energy spectrum by classical trajectory 
calculations
Petra R. anska and Nimrod Moiseyev
pp. 6175-6185

 Atomic force algorithms in density
functional theory electronic-structure 
techniques based on local orbitals
T. Miyazaki, D. R. Bowler, R. Choudhury,
and M. J. Gillan
pp. 6186-6194

 An exactly solvable model for a ternary 
solution with three-body interactions 
and orientationally dependent bonding
Florin D. Buzatu, Radu P. Lungu, 
and Dale A. Huckaby
pp. 6195-6206

 Phase space conduits for reaction in 
 multidimensional systems: HCN 
 isomerization in three dimensions
Holger Waalkens, Andrew Burbanks, 
and Stephen Wiggins
pp. 6207-6225

 Parameter space minimization methods:  
Applications to Lennard-Jones–dipole-dipole 
clusters
Craig A. Oppenheimer and E. Curotto
pp. 6226-6239

 Microwave investigation of the CO-CH4
van der Waals complex
Yaqian Liu and Wolfgang Jager
pp. 6240-6248

 Nonrelativistic molecular quantum 
 mechanics without approximations: 
 Electron affinities of LiH and LiD
Sergiy Bubin and Ludwik Adamowicz
pp. 6249-6253

 Crossed beams study of the reaction 
1CH2 + C2H2C3H3 + H
H. Floyd Davis, Jinian Shu, Darcy S. Peterka, 
and Musahid Ahmed
pp. 6254-6257

 Fast hydrogen elimination from the 
 [Ru(PH3)3(CO)(H)2] and [Ru(PH3)4(H)2] 
complexes in the first singlet excited 
states: A diabatic quantum dynamics study
Oriol Vendrell, Miquel Moreno, and 
Jose M. Lluch
pp. 6258-6267

 Vicinal fluorine-fluorine coupling constants: 
 Fourier analysis
J. San Fabian and A. J. A. Westra Hoekzema
pp. 6268-6276

 The effect of electron detachment on the 
structure and properties of the chlorine-acetonitrile 
anionic complex
Michal F. Rode, Szczepan Roszak, 
Jaroslaw J. Szymczak, Joanna Sadlej, 
and Jerzy Leszczynski
pp. 6277-6281
 
 Energy levels and wave functions of weakly-bound 
4Hex 20NeyH (x + y = 2) systems using Pekeris 
coordinates and a symmetry-adapted Lanczos 
approach
Yong Dong Liu and Pierre-Nicholas Roy
pp. 6282-6289

 High-resolution spectroscopy of the 22uX4
forbidden transitions of C
Christopher G. Tarsitano, Christopher F. Neese, 
and Takeshi Oka
pp. 6290-6297

 Ab initio study of the electronic spectrum 
of peroxyacetyl nitrate
Joseph S. Francisco and Yumin Li
pp. 6298-6301

 Dynamics of the F atom reaction with propene
Qin Ran, Chung-Hsin Yang, Yuan T. Lee, 
Guanlin Shen, and Xueming Yang
pp. 6302-6308

 Isotope effects and Born-Oppenheimer 
breakdown in excited singlet states 
of the lithium dimer
A. Adohi-Krou, F. Martin, A. J. Ross, 
C. Linton, and R. J. Le Roy
pp. 6309-6316

 High resolution photodetachment 
spectroscopy of negative ions via 
slow photoelectron imaging
Andreas Osterwalder, Matthew J. Nee, 
Jia Zhou, and Daniel M. Neumark
pp. 6317-6322

 Singular and nonsingular three-body 
 integrals for exponential wave functions
Frank E. Harris, Alexei M. Frolov, and 
Vedene H. Smith, Jr.
pp. 6323-6333

 Converged quantum dynamics calculations 
of vibrational energies of CH4 and CH3D 
using an ab initio potential
Hua-Gen Yu
pp. 6334-6340

 Real-time study of the adiabatic energy loss in 
an atomic collision with a metal cluster
Roi Baer and Nidal Siam
pp. 6341-6345

 Quantum calculations of the 
O(3P) + H2OH + H reaction
N. Balakrishnan
pp. 6346-6352

 Infrared spectral profiles in liquids and 
atom-diatom interactions
A. Medina, J. M. M. Roco, A. Calvo Hernandez,
and S. Velasco
pp. 6353-6360

 Single molecule kinetics. I. Theoretical 
analysis of indicators
James B. Witkoskie and Jianshu Cao
pp. 6361-6372

 Single molecule kinetics. II. Numerical 
Bayesian approach
James B. Witkoskie and Jianshu Cao
pp. 6373-6379

 Intermolecular association in liquid 
N-methylacetamide as studied 
by x-ray scattering
Sahbi Trabelsi and Salah Nasr
pp. 6380-6385

 Optical control of two-photon excitation 
efficiency of -perylene crystal by pulse shaping
T. Okada, I. Otake, R. Mizoguchi, K. Onda, 
S. S. Kano, and A. Wada
pp. 6386-6391

 Grand canonical Monte Carlo simulations 
 of water in protein environments
Hyung-June Woo, Aaron R. Dinner, 
and Benoit Roux
pp. 6392-6400

 Polaron-exciton model of resonance 
 energy transfer
T. Markvart and R. Greef
pp. 6401-6405

 The solvation structure of Pb(II) in dilute 
 aqueous solution: An ab initio quantum 
 mechanical/molecular mechanical 
 molecular dynamics approach
Thomas S. Hofer and Bernd M. Rode
pp. 6406-6411

 A centroid molecular dynamics study of 
 liquid para-hydrogen and ortho-deuterium
Tyler D. Hone and Gregory A. Voth
pp. 6412-6422

 Prediction of the thermophysical properties 
of pure neon, pure argon, and the binary 
mixtures neon-argon and argon-krypton by 
Monte Carlo simulation using ab initio potentials
A. E. Nasrabad, R. Laghaei, and U. K. Deiters
pp. 6423-6434
   
 Temperature dependence of density, thermal 
expansion coefficient and shear viscosity 
of supercooled glycerol as a reflection of its structure
Ivan V. Blazhnov, Nikolay P. Malomuzh, 
and Sergey V. Lishchuk
pp. 6435-6441

 Transition path sampling study of classical 
rate-promoting vibrations
Dimitri Antoniou, Mohammad Ramin Abolfath, 
and Steven D. Schwartz
pp. 6442-6447

 On the variation of the structure of liquid 
deuterium fluoride with temperature
S. E. McLain, C. J. Benmore, J. E. Siewenie, 
J. J. Molaison, and J. F. C. Turner
pp. 6448-6455

 Methanol-water solutions: A bi-percolating 
 liquid mixture
L. Dougan, S. P. Bates, R. Hargreaves, 
J. P. Fox, J. Crain, J. L. Finney, V. Reat, 
and A. K. Soper
pp. 6456-6462

 Nonequilibrium charge recombination from
 the excited adiabatic state of donor-acceptor 
 complexes
Valentina A. Mikhailova, Anatoly I. Ivanov, 
and Eric Vauthey
pp. 6463-6469

 Relaxation modes in glass forming meta-toluidine
L. Carpentier, R. Decressain, and M. Descamps
pp. 6470-6477

 Trapping of excitons at chemical defects
in polyethylene
D. Ceresoli, E. Tosatti, S. Scandolo, 
G. Santoro, and S. Serra
pp. 6478-6484

 Theoretical investigation on electron transport
through an organic molecule: Effect of the 
contact structure
Jun Nara, W. T. Geng, Hiori Kino, 
Nobuhiko Kobayashi, and Takahisa Ohno
pp. 6485-6492

 Quantum dynamics of H2 formation on a 
 graphite surface through the Langmuir 
 Hinshelwood mechanism
S. Morisset, F. Aguillon, M. Sizun, and V. Sidis
pp. 6493-6501

 Melting, freezing, sublimation, and phase 
coexistence in sodium chloride nanocrystals
ary A. Breaux, Robert C. Benirschke, 
and Martin F. Jarrold
pp. 6502-6507

 Shearing of nanoscopic bridges in two-component
 thin liquid layers between chemically patterned walls
C. J. Hemming and G. N. Patey
pp. 6508-6517

 Island morphology statistics and growth 
 mechanism for oxidation of the Al(111) 
 surface with thermal O2 and NO
J. Z. Sexton and A. C. Kummel
pp. 6518-6524

 Optimized Baxter model of protein solutions: 
 Electrostatics versus adhesion
Peter Prinsen and Theo Odijk
pp. 6525-6537

 Dissipative particle dynamics simulations of 
polymer melts. I. Building potential of mean 
force for polyethylene and cis-polybutadiene
X. Guerrault, B. Rousseau, and J. Farago
pp. 6538-6546

 Exclusion zone of convex brushes in the
 strong-stretching limit
Vladimir A. Belyi
pp. 6547-6554

 A simple theory of the interaction between 
 polymer brushes immersed in 
 a supercritical fluid
Alexander I. Chervanyov and S. A. Egorov
pp. 6555-6560

 Effects of the bead-bead potential on the 
 restricted rotational diffusion of nonrigid 
 macromolecules
 Alexander Uvarov and Stephan Fritzsche
 pp. 6561-6572

 Comment on "Probing the sulfur polymerization
transition in situ with Raman spectroscopy"
[J. Chem. Phys. 118, 8460 (2003)]
Ralf Steudel and Bodo Eckert
pp. 6573-6574

 Response to "Comment on `Probing in situ the 
 sulfur polymerization transition with Raman 
 spectroscopy' " [J. Chem. Phys. 121, 6573 (2004)]
S. N. Yannopoulos, K. S. Andrikopoulos, 
and A. G. Kalampounias
pp. 6575-6577