The Journal of Chemical Physics, 2002, V 116, N 24, June 22.


Theoretical Methods and Algorithms
TE New correlation energy functionals with explicit dependence on the number of electrons AU Angel J.Perez-Jimenez, Jose M.Perez-Jorda, Luis Pastor-Abia, and Juan C.Sancho-Garcia PP 10571-10576 TE Semiclassical IVR treatment of reactive collisions AU Y.Elran and K.G.Kay PP 10577-10588 TE Prediction of trapping rates in mixtures of partially absorbing spheres AU Anuraag R.Kansal and Salvatore Torquato PP 10589-10597 TE Solution of phase space diffusion equations using interacting trajectory ensembles AU Arnaldo Donoso and Craig C.Martens PP 10598-10605 TE Novel generalized Born methods AU Michael S.Lee, Freddie R.Salsbury, Jr., and Charles L.Brooks III PP 10606-10614 TE Time-resolved x-ray diffraction: Statistical theory and its application to the photo-physics of molecular iodine AU S.Bratos, F.Mirloup, R.Vuilleumier, and M.Wulff PP 10615-10625
Gas Phase Dynamics and Structure: Spectroscopy, Molecular
Interactions, Scattering, and Photochemistry
TE Theoretical study of predissociation dynamics of HCN/DCN in their first absorption bands AU Dingguo Xu, Daiqian Xie, and Hua Guo PP 10626-10635 TE Selective dissociation of the stronger bond in HCN using an optical centrifuge AU R.Hasbani, B.Ostojic, P.R.Bunker, and M.Yu.Ivanov PP 10636-10640 TE Reaction cross sections for the H+D_{2}(nu_{0}=1)-->HD+D and D+H_{2}(nu_{0}=1)-->DH+H systems. A multiconfiguration time-dependent Hartree (MCTDH) wave packet propagation study AU S.Sukiasyan and H.-D.Meyer PP 10641-10647 TE Photoabsorption spectra of icosahedral fullerenes: A semiempirical approach AU S.Iglesias-Groth, A.Ruiz, J.Breton, and J.M.Gomez Llorente PP 10648-10655 TE Vector properties of S(^{3}P) and S(^{1}D) in the photodissociation of SH: Quantum interference and overlapping resonance AU Sungyul Lee, Hosung Sun, Bongsoo Kim, and Karl F.Freed PP 10656-10663 TE New analytical potential energy surface for the CH_{4}+H hydrogen abstraction reaction: Thermal rate constants and kinetic isotope effects AU J.Espinosa-Garcia PP 10664-10673 TE Computational studies on the infrared vibrational spectra, thermodynamic properties, detonation properties, and pyrolysis mechanism of octanitrocubane AU Ji Zhang and Heming Xiao PP 10674-10683 TE Nature of the interaction of paramagnetic atoms (A=^{4}N,^{4}P,^{3}O,^{3}S) with pi systems and C_{60}: A theoretical investigation of A---C_{6}H_{6} and endohedral fullerenes A@C_{60} AU Jung Mee Park, P.Tarakeshwar, Kwang S.Kim, and Tim Clark PP 10684-10691 TE The O(^{1}D)+H_{2} reaction at 56 meV collision energy: A comparison between quantum mechanical, quasiclassical trajectory, and crossed beam results AU F.J.Aoiz, L.Ban~ares, J.F.Castillo, V.J.Herrero, B.Martinez-Haya, P.Honvault, J.M.Launay, X.Liu, J.J.Lin, S.A.Harich, C.C.Wang, and X.Yang PP 10692-10703 TE Hyperfine structure of the 1^{3}Delta_{g}, 2 ^{3}Pi_{g}, and 3^{3}Sigma_{g}^{+} states of ^{6}Li^{7}Li AU Li Li, Angelos Lazoudis, Peng Yi, Yaoming Liu, John Huennekens, Robert W.Field, and A.Marjatta Lyyra PP 10704-10712 TE Fourier transform millimeter-wave spectroscopy of the deuterated vinyl radical, C_{2}D_{3} AU Eunsook Kim and Satoshi Yamamoto PP 10713-10718 TE Ab initio theory and rotational spectra of linear carbon chains SiC_{n}S AU Peter Botschwina, M.Eugenia Sanz, Michael C.McCarthy, and Patrick Thaddeus PP 10719-10729 TE Electric dipole moments and polarizabilities of single excess electron sodium fluoride clusters: Experiment and theory AU D.Rayane, I.Compagnon, R.Antoine, M.Broyer, Ph.Dugourd, P.Labastie, J.M.L'Hermite, A.Le Padellec, G.Durand, F.Calvo, F.Spiegelman, and A.R.Allouche PP 10730-10738 TE Nuclear spin selection rule in the photochemical reaction of CH_{3} in solid parahydrogen AU Mizuho Fushitani and Takamasa Momose PP 10739-10743 TE The relative reactivity of the stretch-bend combination vibrations of CH_{4} in the Cl (^{2}P_{3/2})+CH_{4} reaction AU Sangwoon Yoon, Sarah Henton, Aleksandar N.Zivkovic, and F.Fleming Crim PP 10744-10752 TE Pump-probe dissociative ionization of NaI and CsI aggregated with CH_{3}CN AU Darian T.Stibbe, Eric Charron, Valerie Brenner, Philippe Millie, and Annick Suzor-Weiner PP 10753-10759 TE Vector correlations and alignment parameters in the photodissociation of HF and DF AU G.G.Balint-Kurti, A.J.Orr-Ewing, J.A.Beswick, Alex Brown, and O.S.Vasyutinskii PP 10760-10771
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Laboratory measurement of water nucleation using a laminar flow tube reactor AU Vladimir B.Mikheev, Patricia M.Irving, Nels S.Laulainen, Stephan E.Barlow, and Viktor V.Pervukhin PP 10772-10786 TE Elastic properties of the rotator phases of pentacosane C_{25}H_{52} AU Prabir K.Mukherjee PP 10787-10793 TE Critical behavior of the restricted primitive model revisited AU J.-M.Caillol, D.Levesque, and J.-J.Weis PP 10794-10800 TE Nuclear dynamics in electronic ground and excited states probed by spectrally resolved four wave mixing AU June-Sik Park and Taiha Joo PP 10801-10808 TE Cluster structure and dynamics of liquid aluminum under cooling conditions AU Li Hui, Wang Guanghou, Zhao Jijun, and Bian Xiufang PP 10809-10815 TE Solubility isotope effects in aqueous solutions of methane AU Z.Bacsik, J.N.Canongia Lopes, M.F.Costa Gomes, G.Jancso, J.Mink, and A.A.H.Padua PP 10816-10824 TE Instantaneous normal mode analysis of Morse liquids AU Pooja Shah and Charusita Chakravarty PP 10825-10832 TE Quantum effects on the structure of water at constant temperature and constant atomic density AU Y.S.Badyal, D.L.Price, M.-L.Saboungi, D.R.Haeffner, and S.D.Shastri PP 10833-10837
Surfaces, Interfaces, and Materials
TE Localization of ferrocene in NaY zeolite by powder x-ray and neutron diffraction AU E.Kemner, A.R.Overweg, L.van Eijck, A.N.Fitch, E.Suard, Schepper, and G.J.Kearley PP 10838-10845 TE Adsorption and dissociation of O_{2} on Ir(111) AU Ye Xu and Manos Mavrikakis PP 10846-10853 TE High levels of alkali-metal storage in thin films of hexa-peri-hexabenzocoronene AU M.Keil, P.Samori, D.A.dos Santos, J.Birgerson, R.Friedlein, A.Dkhissi, M.Watson, K.Muellen, J.L.Bredas, J.P.Rabe, and W.R.Salaneck PP 10854-10860 TE Characterization of a model Ziegler-Natta catalyst for ethylene polymerization AU J.Schmidt, T.Risse, H.Hamann, and H.-J.Freund PP 10861-10868 TE Pore-size dependence of the self-diffusion of hexane in silica gels AU J.Baumert, B.Asmussen, C.Gutt, and R.Kahn PP 10869-10876 TE Equilibrium size of circular domains in Langmuir monolayers AU S.Wurlitzer, Th.M.Fischer, and H.Schmiedel PP 10877-10881 TE Solvation forces and liquid-solid phase equilibria for water confined between hydrophobic surfaces AU Kenichiro Koga PP 10882-10889 TE On entropic barriers for diffusion in zeolites: A molecular dynamics study AU Andreas Schuering, Scott M.Auerbach, Siegfried Fritzsche, and Reinhold Haberlandt PP 10890-10894 TE Design of near-field optical probes with optimal field enhancement by finite difference time domain electromagnetic simulation AU John T.Krug II, Erik J.Sanchez, and X.Sunney Xie PP 10895-10901 TE Cubic nonlinear optical response of a molecule in an inhomogeneous solvation environment: A response theory formalism AU Solvejg Jorgensen, Mark A.Ratner, and Kurt V.Mikkelsen PP 10902-10908 TE Calculating electron transport in a tight binding model of a field-driven molecular wire: Floquet theory approach AU Alexander Tikhonov, Rob D.Coalson, and Yuri Dahnovsky PP 10909-10920 TE Ab initio study of vibrational anharmonic coupling effects in oligo(para-phenylenes) AU G.Heimel, D.Somitsch, P.Knoll, and E.Zojer PP 10921-10931
Polymers, Biopolymers, and Complex Systems
TE Temperature and pressure dependence of the alpha-relaxation in polymethylphenylsiloxane AU M.Paluch, C.M.Roland, and S.Pawlus PP 10932-10937 TE An improved chain extension algorithm and its application for various branched polymers AU Kazuhito Shida, Kaoru Ohno, and Yoshiyuki Kawazoe PP 10938-10946 TE The liquid-solid transition in a micellar solution of a diblock copolymer in water AU V.Castelletto, C.Caillet, J.Fundin, I.W.Hamley, Z.Yang, and A.Kelarakis PP 10947-10958 TE Lattice polymers with structured monomers: A Monte Carlo study of thermodynamic properties of melts and solutions AU Dorel Buta and Karl F.Freed PP 10959-10966 TE Toward establishing criteria for polymer imprinting using mean-field theory AU Simcha Srebnik and Ovadia Lev PP 10967-10972 TE Effect of ionic mobility on the enhanced dielectric and electro-optic susceptibility of suspensions: Theory and experiments AU F.J.Arroyo, A.V.Delgado, F.Carrique, M.L.Jimenez, T.Bellini, and F.Mantegazza PP 10973-10980 TE Comparison of colloidal effective charges from different experiments AU Patrick Wette, Hans Joachim Schoepe, and Thomas Palberg PP 10981-10988 TE A theory of induced interaction between rotating particles in electrorheological fluids AU Guo-qing Gu, K.W.Yu, and P.M.Hui PP 10989-10996 TE Biochemical clocks and molecular noise: Theoretical study of robustness factors AU D.Gonze, J.Halloy, and P.Gaspard PP 10997-11010 TE Counterion-induced entropic interactions in solutions of strongly stretched, osmotic polyelectrolyte stars AU A.Jusufi, C.N.Likos, and H.Loewen PP 11011-11027 TE Detailed atomistic Monte Carlo simulation of grafted polymer melts. I. Thermodynamic and conformational properties AU Kostas Ch.Daoulas, Andreas F.Terzis, and Vlasis G.Mavrantzas PP 11028-11038

TE Comment on "Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory treatment" [J. Chem. Phys., v.114, 5149 (2001)] AU S.M.Cybulski, T.M.Bledson, and R.R.Toczylowski PP 11039-11040