The Journal of Chemical Physics, 2002, V 117, N 24, December 22.


Anomalous charge-transfer behavior in the scattering of hyperthermal Br+(3P2) on Pt(111) M. Maazouz, P. L. Maazouz, and D. C. Jacobs pp. 10917-10920

Single-molecule optical spectroscopy of autofluorescent proteins W. E. Moerner pp. 10925-10937 Single-molecule spectroscopy: The road ahead Michel Orrit pp. 10938-10946 Vibrational spectroscopy and imaging of single molecules: Bonding of CO to single palladium atoms on NiAl(110) N. Nilius, T. M. Wallis, and W. Ho pp. 10947-10952 Fluorescent probes and bioconjugation chemistries for single-molecule fluorescence analysis of biomolecules Achillefs N. Kapanidis and Shimon Weiss pp. 10953-10964 Probing single-molecule dynamics photon by photon Haw Yang and X. Sunney Xie pp. 10965-10979 Current status of single-molecule spectroscopy: Theoretical aspects YounJoon Jung, Eli Barkai, and Robert J. Silbey pp. 10980-10995

Special Topic: Single-Molecule Physics and Chemistry
Direct measurements of memory effects in single-molecule kinetics Shilong Yang and Jianshu Cao pp. 10996-11009 Single-molecule dynamics of semiflexible Gaussian chains Shilong Yang, James B. Witkoskie, and Jianshu Cao pp. 11010-11023 Single-molecule approach to dispersed kinetics and dynamic disorder: Probing conformational fluctuation and enzymatic dynamics X. Sunney Xie pp. 11024-11032 Single-molecule chemistry W. Ho pp. 11033-11061
Theoretical Methods and Algorithms
Image charges in spherical geometry: Application to colloidal systems Rene' Messina pp. 11062-11074 Quantum-classical Liouville approach to molecular dynamics: Surface hopping Gaussian phase-space packets Illia Horenko, Christian Salzmann, Burkhard Schmidt, and Christof Schu"tte pp. 11075-11088 Correlated line broadening in multidimensional vibrational spectroscopy Ravindra Venkatramani and Shaul Mukamel pp. 11089-11101 Effects of dipole alignment and channel interference on two-photon absorption cross sections of two-dimensional charge-transfer systems Peter Cronstrand, Yi Luo, and Hans A*gren pp. 11102-11106 Optimization of density matrix functionals by the Hartree-Fock-Bogoliubov method Viktor N. Staroverov and Gustavo E. Scuseria pp. 11107-11112 Helium dimer dispersion forces and correlation potentials in density functional theory Mark J. Allen and David J. Tozer pp. 11113-11120
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
The 248 nm photolysis of NO2/N2O4: Time-resolved Fourier transform infrared emission from NO and NO2, and quenching of NO (v = 5-8) Claire Morrell, Ciara Breheny, Vanessa Haverd, Aimee Cawley, and Gus Hancock pp. 11121-11130 Role of isomerization channel in unimolecular dissociation reaction H2CO [-->] H2 + CO: Ab initio global potential energy surface and classical trajectory analysis Takehiro Yonehara and Shigeki Kato pp. 11131-11138 Quantum dynamics of the photoinitiated unimolecular dissociation of HOCO Hua-Gen Yu and James T. Muckerman pp. 11139-11145 Vibronic spectroscopy of the H-bonded aminophenol-water complex P. S. Meenakshi, N. Biswas, and S. Wategaonkar pp. 11146-11151 Fate of isolated CH(B2 [Sigma] -,v = 0,J) states in inelastic collisions with CO M. Kind, P. Meden, and F. Stuhl pp. 11152-11157 On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters Vi'ctor E. Bazterra, Mari'a C. Caputo, Marta B. Ferraro, and Patricio Fuentealba pp. 11158-11165 (599 kB) Elastic and rotationally inelastic differential cross sections for He + H2O collisions Jesko Brudermann, Christof Steinbach, Udo Buck, Konrad Patkowski, and Robert Moszynski pp. 11166-11174 Heats of formation of phosphorus compounds determined by current methods of computational quantum chemistry Naomi L. Haworth and George B. Bacskay pp. 11175-11187 Thermal decomposition of iso-propanol: First-principles prediction of total and product-branching rate constants B. H. Bui, R. S. Zhu, and M. C. Lin pp. 11188-11195 Ground and excited states of linked and fused zinc porphyrin dimers: Symmetry adapted cluster (SAC)-configuration interaction (CI) study T. Miyahara, H. Nakatsuji, J. Hasegawa, A. Osuka, N. Aratani, and A. Tsuda pp. 11196-11207 Spin-orbit interactions, new spectral data, and deperturbation of the coupled b 3 [[product]] u and A 1 [[summation]] [u+] states of K2 M. R. Manaa, A. J. Ross, F. Martin, P. Crozet, A. M. Lyyra, Li Li, C. Amiot, and T. Bergeman pp. 11208-11215 Energy profile of the interconversion path between T-shape and slipped-parallel benzene dimers Seiji Tsuzuki, Tadafumi Uchimaru, Ko-ichi Sugawara, and Masuhiro Mikami pp. 11216-11221 Nondissociative low-energy electron attachment to SF6, C6F6, C10F8, and c-C7F14: Negative ion lifetimes L. Suess, R. Parthasarathy, and F. B. Dunning pp. 11222-11227 Effect of nonresonant frequencies on the enhancement of quantum beat amplitudes in rovibrational states of Li2: The role of state spacing Elizabeth Mirowski, Hans U. Stauffer, Joshua B. Ballard, Bo Zhang, Craig L. Hetherington, and Stephen R. Leone pp. 11228-11238 Temperature dependent partition functions and equilibrium constant for HCN and HNC R. J. Barber, Gregory J. Harris, and Jonathan Tennyson pp. 11239-11243 Density dependence of the hydrodynamic response to SF6 rotation in superfluid helium Patrick Huang and K. Birgitta Whaley pp. 11244-11264 Vibrational energies for NH3 based on high level ab initio potential energy surfaces Hai Lin, Walter Thiel, Sergei N. Yurchenko, Miguel Carvajal, and Per Jensen pp. 11265-11276
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
A second-order Kubo response theory-centroid approach to vibrational energy relaxation for single-mode excitations Jens Aage Poulsen, Gunnar Nyman, and Peter J. Rossky pp. 11277-11283 Force correlation functions and the diffusion coefficient of water Glenn T. Evans pp. 11284-11291 Effect of defects on the line shape of electron paramagnetic resonance signals from the single-molecule magnet Mn12: A theoretical study Kyungwha Park, N. S. Dalal, and P. A. Rikvold pp. 11292-11300 Coupling between molecular rotations and OH [[centered ellipsis]] O motions in liquid water: Theory and experiment G. Gallot, S. Bratos, S. Pommeret, N. Lascoux, J-Cl. Leicknam, M. Kozinski, W. Amir, and G. M. Gale pp. 11301-11309
Surfaces, Interfaces, and Materials
Adsorption of H2, 2H2, O2, and CO on ZrB2(0001) Takashi Aizawa, Wataru Hayami, and Shigeki Otani pp. 11310-11314 Magneto-chiral anisotropy in charge transport through single-walled carbon nanotubes V. Krstic, S. Roth, M. Burghard, K. Kern, and G. L. J. A. Rikken pp. 11315-11319 Stacking faults in colloidal crystals grown by sedimentation Jacob P. Hoogenboom, Didi Derks, Peter Vergeer, and Alfons van Blaaderen pp. 11320-11328 Pressure-induced structural transformations in a medium-sized silicon nanocrystal by tight-binding molecular dynamics R. Martona'k, L. Colombo, C. Molteni, and M. Parrinello pp. 11329-11335 ion and desorption kinetics in the reaction of H + D/Si(100) and the relation to surface structure Atsushi Kubo, Yasuhiro Ishii, and Masahiro Kitajima pp. 11336-11346 The effect of two-exciton states on the linear absorption of the third molecular level in linear molecular aggregates Xiaoshuang Chen and Takayoshi Kobayashi pp. 11347-11351 Carbon cluster coagulation and fragmentation kinetics in shocked hydrocarbons J. A. Viecelli and J. N. Glosli pp. 11352-11358
Polymers, Biopolymers, and Complex Systems
Thermodynamics and phase behavior of the lamellar Zwanzig model Ludger Harnau, David Rowan, and Jean-Pierre Hansen pp. 11359-11365 Theoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution F. C. Grozema, L. P. Candeias, M. Swart, P. Th. van Duijnen, J. Wildeman, G. Hadziioanou, L. D. A. Siebbeles, and J. M. Warman pp. 11366-11378 Exploring the energy landscape of proteins: A characterization of the activation-relaxation technique Guanghong Wei, Normand Mousseau, and Philippe Derreumaux pp. 11379-11387 Computer simulations of pure and mixed systems of disklike particles interacting with the S-function Corner potential Giorgio Cinacchi and Alessandro Tani pp. 11388-11395 A permeation theory for single-file ion channels: Corresponding occupancy states produce Michaelis-Menten behavior Peter Hugo Nelson pp. 11396-11403

Publisher's Note: "Two-color three pulse photon echo peak shift spectroscopy" [J. Chem. Phys. 116, 6243 (2002)] Ritesh Agarwal, Bradley S. Prall, Abbas H. Rizvi, Mino Yang, and Graham R. Fleming p. 11404 Erratum: "Monte Carlo study of liquid crystal phases of hard and soft spherocylinders" [J. Chem. Phys. 117, 2934 (2002)] A. Cuetos, B. Marti'nez-Haya, L. F. Rull, and S. Lago p. 11405