The Journal of Chemical Physics, 2002, V 117, N 18, 8 November.


TE Mechanism of H_{2} metabolism on Fe-only hydrogenases AU Zhi-Pan Liu and P.Hu PP 8177-8180 TE Photoelectron spectroscopy of ClH_{2}^{-} and ClD_{2}^{-}: A probe of the Cl+H_{2} van der Waals well and spin-orbit excited states AU Michael J.Ferguson, Giovanni Meloni, Harry Gomez, and Daniel M.Neumark PP 8181-8184 TE Dissociative adsorption of NO upon Al(111): Orientation dependent charge transfer and chemisorption reaction dynamics AU Andrew J.Komrowski, Hokan Ternow, Behrooz Razaznejad, Bart Berenbak, Jonathon Z.Sexton, Igor Zoric, Bengt Kasemo, Bengt I.Lundqvist, Steven Stolte, Aart W.Kleyn, and Andrew C.Kummel PP 8185-8189

Theoretical Methods and Algorithms
TE Two-layer Lanczos iteration approach to molecular spectroscopic calculation AU Hua-Gen Yu PP 8190-8196 TE Atomic polarizability, volume and ionization energy AU Peter Politzer, Ping Jin, and Jane S.Murray PP 8197-8202 TE Multiple "time step" Monte Carlo AU Balazs Hetenyi, Katarzyna Bernacki, and B.J.Berne PP 8203-8207 TE Electrostatic interactions in computer simulations of a three-dimensional system periodic in two directions: Ewald-type summation AU A.Brodka and A.Grzybowski PP 8208-8211 TE Computer generation of dense polydisperse sphere packings AU Anuraag R.Kansal, Salvatore Torquato, and Frank H.Stillinger PP 8212-8218 TE Numerical determination of pseudorotation constants AU Gernot Katzer and Alexander F.Sax PP 8219-8228 TE Coarse bifurcation analysis of kinetic Monte Carlo simulations: A lattice-gas model with lateral interactions AU Alexei G.Makeev, Dimitrios Maroudas, Athanassios Z.Panagiotopoulos, and Ioannis G.Kevrekidis PP 8229-8240
Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry
TE What is the ground electronic state of KO? AU Edmond P.F.Lee, Pavel Soldan, and Timothy G.Wright PP 8241-8247 TE The observation and characterization by rotational spectroscopy of the weakly bound trimer Ar_{2}HBr AU Z.Kisiel, B.A.Pietrewicz, and L.Pszczolkowski PP 8248-8255 TE Selective dissociation of HCl in Kr from vibrational overtones AU V.Berghof and N.Schwentner PP 8256-8263 TE Fragmentation processes following core excitation in acetylene and ethylene by partial ion yield spectroscopy AU M.N.Piancastelli, W.C.Stolte, G.Oehrwall, S.-W.Yu, D.Bull, K.Lantz, A.S.Schlachter, and D.W.Lindle PP 8264-8269 TE Excited and ionic states of formamide: An excited-state photoelectron spectroscopy and ab initio study AU D.H.A.ter Steege, C.Lagrost, W.J.Buma, D.A.Leigh, and F.Zerbetto PP 8270-8280 TE Cavity ring down spectroscopy measurements of absolute CN concentrations during flame deposition of diamond AU R.L.Stolk and J.J.ter Meulen PP 8281-8291 TE The effects of vibrational mode and collision energy on the reaction of formaldehyde cation with carbonyl sulfide AU Jianbo Liu, Brian Van Devener, and Scott L.Anderson PP 8292-8307 TE Infrared spectra of N_{2}O-hydrogen complexes AU Jian Tang and A.R.W.McKellar PP 8308-8313 TE Vibrational eigenstates of NO_{2} by a Chebyshev-MINRES spectral filtering procedure AU Andreas Baeck PP 8314-8320 TE Relaxation dynamics of the electronically excited vanadium Met-Car cluster AU B.D.Leskiw, K.L.Knappenberger, and A.W.Castleman, Jr. PP 8321-8326 TE Photodissociation of 1,1- and 1,2-C_{2}F_{2}Cl_{2} at 193 nm by product translational spectroscopy AU Ya-Rong Lee, Cheng-Chu Chen, Shen-Maw Lin, and Hung-Sheng Ko PP 8327-8333 TE Ultraviolet and visible dispersed spectroscopy for the photofragments produced from H_{2}O in the extreme ultraviolet AU Koichiro Mitsuke PP 8334-8340 TE A fully state- and angle-resolved study of the H+HD-->D+H_{2} reaction: Comparison of a molecular beam experiment to ab initio quantum reaction dynamics AU Sheng Der Chao, Steven A.Harich, Dong Xu Dai, Chia C.Wang, Xueming Yang, and Rex T.Skodje PP 8341-8361 TE Electronic spectra of the C_{2n+1}H (n=2-4) radicals in the gas phase AU H.Ding, T.Pino, F.Guethe, and J.P.Maier PP 8362-8367 TE Vector correlations in dissociative photoionization of O_{2} in the 20-28 eV range. II. Polar and azimuthal dependence of the molecular frame photoelectron angular distribution AU A.Lafosse, J.C.Brenot, P.M.Guyon, J.C.Houver, A.V.Golovin, M.Lebech, D.Dowek, P.Lin, and R.R.Lucchese PP 8368-8384 TE Theoretical study of the Ti+(NO,O_{2})-->TiO+(N,O) reactions AU Kyoung Hoon Kim, Yoon Sup Lee, Jung-Ho Moon, Yoonho Kim, and Gwang-Hi Jeung PP 8385-8390 TE Structure of Xe_{N}^{+} clusters (N=3-30): Simulation and experiment AU Jose A.Gascon, Randall W.Hall, Christoph Ludewigt, and Hellmut Haberland PP 8391-8403 TE Slowing down of light by laser induced barrier hopping AU Ioannis Thanopulos and Moshe Shapiro PP 8404-8411 TE Inelastic and reactive collisions of Cs(9 ^{2}P_{3/2}) with hydrocarbons AU Hongmei Su and Richard Bersohn PP 8412-8417
Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation
TE Ternary nucleation of inorganic acids, ammonia, and water AU I.Napari, M.Kulmala, and H.Vehkamaeki PP 8418-8425 TE Observation and characterization of intermolecular homonuclear single-quantum coherences in liquid nuclear magnetic resonance AU Zhong Chen, Zhiwei Chen, and Jianhui Zhong PP 8426-8435 TE Spontaneous decrease in the heat capacity of a glass AU E.Tombari, S.Presto, G.Salvetti, and G.P.Johari PP 8436-8441 TE Polarizabilities in the condensed phase and the local fields problem: A direct reaction field formulation AU Piet Th.van Duijnen, Alex Vries, Marcel Swart, and Ferdinand Grozema PP 8442-8453 TE Methodology of an optical pump-terahertz probe experiment: An analytical frequency-domain approach AU H.Nemec, F.Kadlec, and P.Kuzel PP 8454-8466 TE The solvation of ions in acetonitrile and acetone. II. Monte Carlo simulations using polarizable solvent models AU R.Fischer, J.Richardi, P.H.Fries, and H.Krienke PP 8467-8478 TE Experimental and theoretical infrared spectra of Co_{2}CO AU Benoit Tremblay, Laurent Manceron, Gennady L.Gutsev, Lester Andrews, and Harry Partridge III PP 8479-8485
Surfaces, Interfaces, and Materials
TE Adsorption of hydrogen and deuterium atoms on the (0001) graphite surface AU Thomas Zecho, Andreas Guettler, Xianwei Sha, Bret Jackson, and Juergen Kueppers PP 8486-8492 TE Bonding and ordering of decacyclene molecules on Cu(110) studied by scanning tunneling microscopy AU M.Schunack, E.Lagsgaard, I.Stensgaard, and F.Besenbacher PP 8493-8498 TE Monte Carlo simulations of electrical double-layer formation in nanopores AU Kun-Lin Yang, Sotira Yiacoumi, and Costas Tsouris PP 8499-8507 TE Front velocity in models with quadratic autocatalysis AU Vladimir K.Vanag and Irving R.Epstein PP 8508-8514 TE Near infrared to visible photon upconversion in Re^{4+} doped Cs_{2}ZrBr_{6} AU Annina Aebischer, G.Mackay Salley, and Hans U.Guedel PP 8515-8522 TE Relationship between electronic and geometric structures of the O/Cu(001) system AU Sergey Stolbov and Talat S.Rahman PP 8523-8530 TE Fluid flow in nanopores: Accurate boundary conditions for carbon nanotubes AU Vladimir P.Sokhan, David Nicholson, and Nicholas Quirke PP 8531-8539
Polymers, Biopolymers, and Complex Systems
TE Crystal nucleation rates for particles experiencing anisotropic interactions AU Narendra M.Dixit and Charles F.Zukoski PP 8540-8550 TE Molecular dynamics simulations of a ferroelectric nematic liquid under shear flow AU J.Liam McWhirter and G.N.Patey PP 8551-8564 TE A Monte Carlo simulation for the micellization of ABA- and BAB-type triblock copolymers in a selective solvent. II. Effects of the block composition AU Seung Hyun Kim and Won Ho Jo PP 8565-8572 TE Macroscopic modeling and simulations of supercoiled DNA with bound proteins AU Jing Huang and Tamar Schlick PP 8573-8586 TE Topological complexity, contact order, and protein folding rates AU P.F.N.Faisca and R.C.Ball PP 8587-8591