The Journal of Chemical Physics, 2002, V 117, N 16, 22 October.


TE Vesicle adsorption on SiO_{2} and TiO_{2}: Dependence on vesicle size
AU Erik Reimhult, Fredrik Hoeoek, and Bengt Kasemo
PP 7401-7404

TE Born-Oppenheimer invariants along nuclear configuration paths
AU Roi Baer
PP 7405-7408


Theoretical Methods and Algorithms
TE Quantum dynamics for dissipative systems: A hydrodynamic perspective AU Irene Burghardt and Klaus B.Moller PP 7409-7425 TE Breakdown of the singlet and triplet nature of electronic states of the superheavy element 114 dihydride (114H_{2}) AU K.Balasubramanian PP 7426-7432 TE Adiabatic time-dependent density functional methods for excited state properties AU Filipp Furche and Reinhart Ahlrichs PP 7433-7447 TE Optimal series representations for numerical path integral simulations AU Cristian Predescu and J.D.Doll PP 7448-7463 TE Extensivity and the contracted Schroedinger equation AU John M.Herbert and John E.Harriman PP 7464-7471 TE Numerical canonical transformation approach to quantum many-body problems AU Steven R.White PP 7472-7482
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE Photodissociation of carbonic dibromide at 267 nm: Observation of three-body dissociation and molecular elimination of Br_{2} AU Dadong Xu, Jianhua Huang, Joseph S.Francisco, Jaron C.Hansen, and William M.Jackson PP 7483-7490 TE Predissociations in 0_{u}^{+} and 1_{g} states of K_{2} AU T.Bergeman, P.S.Julienne, C.J.Williams, E.Tiesinga, M.R.Manaa, H.Wang, P.L.Gould, and W.C.Stwalley PP 7491-7505 TE Geometry optimization of triply charged yttrium-doped helium clusters: He_{n}Y^{3+} AU Ralf Wesendrup, Gloria Esperenza Moyano, Markus Pernpointner, and Peter Schwerdtfeger PP 7506-7511 TE Calculation of the energy levels of weakly bound molecular trimers: Application to (H_{2})_{3} AU Luis S.Costa and David C.Clary PP 7512-7519 TE Energetics of the manganese trimer and tetramer ions AU Akira Terasaki, Shinichirou Minemoto, and Tamotsu Kondow PP 7520-7524 TE A combined nuclear dynamics and electronic study of the coupling between the internal rotation of the methyl group and the intramolecular proton transfer in 5-methyltropolone AU Oriol Vendrell, Miquel Moreno, and Jose M.Lluch PP 7525-7533 TE Two-electron pseudopotential investigation of the electronic structure of the CaAr molecule AU F.Spiegelman, L.Maron, W.H.Breckenridge, J.-M.Mestdagh, and J.-P.Visticot PP 7534-7550 TE Photodissociation of the methane-argon complex. I. Ab initio intermolecular potential depending on the methane vibrational coordinates AU Michel Geleijns, Paul E.S.Wormer, and Ad van der Avoird PP 7551-7561 TE Photodissociation of the methane-argon complex. II. Vibrational predissociation dynamics, spectral linewidths and fragment state distributions AU Michel Geleijns, Ad van der Avoird, Paul E.S.Wormer, and Nadine Halberstadt PP 7562-7574 TE Dipole and rotational strengths for overtone transitions of a ld-script C]_{2}-symmetry HCCH molecular fragment using Van Vleck perturbation theory AU Sergio Abbate, Roberto Gangemi, and Giovanna Longhi PP 7575-7586 TE High resolution C1s and S2p photoelectron spectra of thiophene AU A.Giertz, M.Baessler, O.Bjoerneholm, H.Wang, R.Feifel, C.Miron, L.Karlsson, S.Svensson, K.J.Borve, and L.J.Sathre PP 7587-7592 TE Structure and property of glycine's derivatives bound by multications (H^{+}, Li^{+}, and Na^{+}): A theoretical study AU Hongqi Ai, Yuxiang Bu, and Keli Han PP 7593-7602 TE Classical and quasi-classical trajectory calculations of isotope exchange and ozone formation proceeding through O+O_{2} collision complexes AU Thomas A.Baker and Gregory I.Gellene PP 7603-7613 TE A five-dimensional quantum mechanical study of the H+CH_{4}-->H_{2}+CH_{3} reaction AU Henrik Szichman and Roi Baer PP 7614-7623
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Volume effects on the molecular mobility close to glass transition in supercooled phenylphthalein-dimethylether. II AU Marian Paluch, Riccardo Casalini, Andreas Best, and Adam Patkowski PP 7624-7630 TE A theoretical study on decomposition of formic acid in sub- and supercritical water AU Takuma Yagasaki, Shinji Saito, and Iwao Ohmine PP 7631-7639 TE Reversible charge separation through exciplex formation AU A.I.Burshtein PP 7640-7648
Surfaces, Interfaces, and Materials
TE Lattice spring model of filled polymers and nanocomposites AU Gavin A.Buxton and Anna C.Balazs PP 7649-7658 TE Molecular dynamics simulations of the liquid-vapor interface of a molten salt. III. Size asymmetry effects and binary mixtures AU Andres Aguado and Paul A.Madden PP 7659-7668 TE Interactions of a conjugated molecular diode with small metal clusters of Cu, Ag, and Au: First-principles calculations AU Chiranjib Majumder, Tina Briere, Hiroshi Mizuseki, and Yoshiyuki Kawazoe PP 7669-7675 TE New lambda integration method to compute surface free energies of disordered surfaces AU Gregory Grochola, Salvy P.Russo, Ian K.Snook, and Irene Yarovsky PP 7676-7684 TE Universal simulation method to compute surface and interfacial free energies of disordered solids AU Gregory Grochola, Salvy P.Russo, Ian K.Snook, and Irene Yarovsky PP 7685-7690 TE Dimensional changes as a function of charge injection for trans-polyacetylene: A density functional theory study AU Guangyu Sun, Jeno Kuerti, Miklos Kertesz, and Ray H.Baughman PP 7691-7697 TE Semirigid vibrating rotor target model for CH_{4} dissociation on a Ni(111) surface AU Yun Xiang, John Z.H.Zhang, and Dun Y.Wang PP 7698-7704 TE Tilting phase transition of amphiphile monolayers at the air-water interface: Physically reasoning phase portion in a phase diagram AU Mitsumasa Iwamoto and Zhong-can Ou-Yang PP 7705-7711 TE Electron solvation in aqueous reverse micelles: Equilibrium properties AU Daniel Laria and Raymond Kapral PP 7712-7718 TE Layering and orientational ordering of propane on graphite: An experimental and simulation study AU Xiongce Zhao, Seokjoon Kwon, Radisav D.Vidic, Eric Borguet, and J.Karl Johnson PP 7719-7731 TE Effect of shape on the critical nucleus size in a three-dimensional Ising model: Energetic and kinetic approaches AU Gersh O.Berim and Eli Ruckenstein PP 7732-7737 TE Surface relaxation in liquid water and methanol studied by x-ray absorption spectroscopy AU Kevin R.Wilson, R.D.Schaller, D.T.Co, R.J.Saykally, Bruce S.Rude, T.Catalano, and J.D.Bozek PP 7738-7744 TE Lubricated friction and volume dilatancy are coupled AU A.Levent Demirel and S.Granick PP 7745-7750
Polymers, Biopolymers, and Complex Systems
TE Rotational dynamics of charged colloidal spheres: Role of particle interactions AU Gijsberta H.Koenderink, M.Pavlik Lettinga, and Albert P.Philipse PP 7751-7764 TE The thermodynamics of reversible cyclization in semiflexible polymers AU Arti Dua and Binny J.Cherayil PP 7765-7773 TE Pressure and temperature dependence of the melt segmental dynamics of cis-1,4-polyisoprene via time resolved optical spectroscopy AU B.J.Punchard and D.B.Adolf PP 7774-7780 TE Potential of mean force between a spherical particle suspended in a nematic liquid crystal and a substrate AU Evelina B.Kim, Roland Faller, Qiliang Yan, Nicholas L.Abbott, and Juan Pablo PP 7781-7787 TE Landau model of the smectic C-isotropic phase transition AU Prabir K.Mukherjee, Harald Pleiner, and Helmut R.Brand PP 7788-7792 TE Study of dynamics of anisotropic vibrational energy migration in dendrimer macromolecule by using a classical oscillator model AU Keita Nishioka and Masato Suzuki PP 7793-7801 TE Computer simulations of hyperbranched polymers: The influence of the Wiener index on the intrinsic viscosity and radius of gyration AU Peter F.Sheridan, David B.Adolf, Alexey V.Lyulin, Igor Neelov, and Geoffrey R.Davies PP 7802-7812

TE Relativistic Gaussian basis sets for molecular calculations: Cs-Hg AU Toshikatsu Koga, Hiroshi Tatewaki, and Osamu Matsuoka PP 7813-7814
TE Erratum: "Boundary conditions and trajectories of diffusion processes" [J. Chem. Phys., v.117, 2469 (2002)] AU Mark F.Schumaker PP 7815 TE Publisher's Note: "Ab initio molecular dynamics simulation of the H/InP(100)-water interface" [J. Chem. Phys., v.117, 872 (2002)] AU Narayanan Gayathri, Sergei Izvekov, and Gregory A.Voth PP 7816