Journal of Chemical Physics, 1999, V 110, N 6, 8 Feb.



TE Reactive and inelastic collisions of H atoms with vibrationally
   excited water molecules
AU G.Lendvay, K.S.Bradley, and G.C.Schatz

TE Infrared transition intensities in acetylene. An algebraic
   approach
AU M.Abbouti Temsamani, J.-M.Champion, and S.Oss

TE Ab initio calculation of the frequency-dependent interaction
   induced hyperpolarizability of Ar{_2}
AU Berta Fernandez, Christof Hattig, Henrik Koch, and Antonio Rizzo

TE Two-color three-pulse photon echoes as a probe of electronic
   coupling in molecular complexes
AU Mino Yang and Graham R.Fleming

TE A statistical rate constant calculation method based on Monte
   Carlo transition state theory and application to unimolecular
   dissociation of HFCO
AU Yoshishige Okuno

TE The unimolecular dissociation of vinylcyanide: A theoretical
   investigation of a complex multichannel reaction
AU Agnes Derecskei-Kovacs and Simon W.North

TE Formation of He* by ion-ion neutralization neutra-reactions of
   He{^+} with C{_6}F{_5}X{^-}(X=F, Cl, Br, CF{_3}) in a helium
   flowing afterglow
AU Masaharu Tsuji, Masafumi Nakamura, Yukio Nishimura, Erika Oda,
   Hidefumi Oota, and Masahiro Hisano

TE Quantum dynamics of chirped excitation of multimode systems
AU J.M.Yuan, W.-K.Liu, M.T.Hayashi, and S.H.Lin

TE Unimolecular reaction dynamics from kinetic energy release
   distributions. III. A comparative study of the halogenobenzene
   cations
AU P.Urbain, B.Leyh, F.Remacle, A.J.Lorquet, R.Flammang,
   and J.C.Lorquet

TE Negative vibrational shift of nitrogen diluted in xenon at the
   fluid-solid transition
AU M.E.Kooi, J.P.J.Michels, and J.A.Schouten

TE Excitation and decay of N{_2}(B{^3}{ZETA}{_g},v) states in a
   pulsed discharge. Kinetics of electrons and long-lived species
AU S.De Benedictis, G.Dilecce, and M.Simek

TE Photodissociation of bromobenzene at 266 nm
AU Hong Zhang, Rong-Shun Zhu, Guang-Jun Wang, Ke-Li Han,
   Guo-Zhong He and Nan-Quan Lou

TE The microwave spectrum of the rubidium monoxide RbO radical
AU Chikashi Yamada and Eizi Hirota

TE Unambiguous formalism of molecular vibrations. Use of redundant
   coordinates and canonical matrices
AU E.Martinez Torres, J.J.Lopez Gonzalez, and M.Fernandez Gomez

TE State selective ion formation effects observed in the core
   excited CS{_2} molecule
AU K.Yoshiki Franzen, P.Erman, A.Karawajczk, E.Rachlew,
   P.A.Hatherly, and M.Stankiewicz

TE Nanadiabatic wave packet dynamics of NO{_2} on the
   X{^~2}A'/A{^~2}A' conical intersection
AU Fabrizio Santoro and Carlo Petrongolo

TE C-umulative reaction probability in terms of reactant product
   wavepacket correlation functions
AU Sophya Garashchuk and David J.Tannor

TE A density matrix description of {^14}N overtone NMR in static
   and spinning solids
AU Laura Marinelli, Sungsool Wi, and Lucio Frydman

TE High-order multiple quantum excitation in {^13}C NMR
   spectroscopy of organic solids
AU Oleg N.Antzutkin and Robert Tycko

TE Definitive evidence for the existence of a long-lived vinylidene
   radical cation H{_2}C = C{^+}
AU Shigeo Hayakawa, Mitsuhito Takahashi, Kazuo Arakawa,
   and Norio Morishita

TE Ab initio investigation of the Renner-Teller effect in the
   ground electronic state of HCCD{^+}
AU M.Peric, B.Ostojic, and J.Radic-Peric

TE Torsional potential of biphenyl: Ab initio calculations with the
   Dunning's correlation consisted basis sets
AU Seiji Tsuzuki, Tadafumi Uchimaru, Kazunari Matsumura,
   Masuhiro Mikami, and Kazutoshi Tanabe

TE An accurate relativistic effective-core-potential for excited
   states of Ag-atom. An application for studying the absorption
   spectra of Ag{_n} and Ag{^+}{_n} clusters
AU Vlasta Bonacic-Koutecky, Jiri Pittner, Marc Boiron,
   and Piercarlo Fantucci

TE Extended symmetry-adapted discrete variable representation and
   accelerated evaluation of H{^^}{PSI}
AU Rongqing Chen and Hua Guo

TE Sum-over-states calculation of the nuclear spin-spin coupling
   constants
AU P.Bour and M.Budesinsky

TE Structure and stability of the A1X and A1X{^-} species
AU Gennady L.Gutsev, Puru Jena, and Rodney J.Bartlett

TE The PI{_4}{^+} cation has an extremely large negative {^31}P NMR
   chemical shift, due to spin-orbit coupling. A quantum-chemical
   prediction and its conformation by solid-state NMR spectroscopy
AU Martin Kaupp, Christoph Aubauer, Gunter Engelhardt,
   Thomas M.Klapotke, and Olga L.Malkina

TE Correlation energies for some two- and four-electron systems
   along the adiabatic connection in density functional theory
AU Francois Colonna and Andreas Savin

TE Theoretical study on the mechanism of electron transfer at
   photosynthetic reaction centers. I. singlet excited states of
   free base porphin
AU Osamu Kitao, Hiroshi Ushiyama, and Nobuaki Miura

TE Simultaneous handling of dynamical and nondynamical
   correlation via reduced multireference coupled cluster method:
   Geometry and harmonic force field of ozone
AU Xiangzhu Li and Josef Paldus

TE A complete basis set model chemistry. VI. Use of density
   functional geometries and frequencies
AU J.A.Montgomery, Jr., M.J.Frisch, J.W.Ochterski, and G.A.Petersson

TE Cumulant expansion of the reduced density matrices
AU Werner Kutzelnigg and Debashis Mukherjee

TE Size dependence of transfer free energies. A
   hard-sphere-chain-based formalism
AU Seishi Shimizu, Mitsunori Ikeguchi, Shugo Nakamura,
   and Kentaro Shimizu

TE Dielectric relaxation of water and heavy water in the whole
   fluid phase
AU K.Okada, M.Yao, Y.Hiejima, H.Kohno, and Y.Kajihara

TE Can Monte Carlo simulation describe dynamics? A test on
   Lennard-Jones systems
AU H.E.A.Huitema and J.P.van der Eerden

TE Study on microstructural lattice deformation of polypyrrole by
   positron annihilation lifetime (PAL) spectroscopy
AU Swapan Chakrabarti

TE Kinetic transitions in diffusion-reaction space. II. Geometrical
   effects
AU John J.Kozak

TE A theory for self-diffusion in liquids
AU Maxim Vergeles and Grzegorz Szamel

TE Self diffusion in CD{_4} and ND{_3}; with notes on the dynamic
   isotope effect in liquids
AU J.Buchhauser, T.Gro{beta}, N.Karger, and H.-D.Ludemann

TE A reciprocal space based method for treating long range
   interactions in ab-initio and force-field-based calcualtions in
   clusters
AU Glenn J.Martyna and Mark E.Tuckerman

TE Molecular dynamics algorithms for path integrals at constant
   pressure
AU Glenn J.Martyna, Adam Hughes, and Mark E.Tuckerman

TE Contraction of the model for the Bray-Liebhafsky oscillatory
   reaction by eliminating intermediate I{_2}O
AU Zelijko Cupic and Ljiljana Kolar-Anic

TE Vapor-liquid equilibria of square well spheres
AU J.Richard Elliott and Liegi Hu

TE Structure of concentrated aqueous NaCl solution. A Monte Carlo
   study
AU Leo Degreve and Fernando Luis B.da Silva

TE Periodic surfaces and cubic phases in mixtures of oil, water and
   surfactant
AU Alina Ciach and Robert Holyst

TE Recoil growth: An efficient simulation method for multi-polymer
   systems
AU S.Consta, N.B.Wilding, D.Frenkel, and Z.Alexandrowicz

TE Computer simulation study of liquid CH{_2}F{_2} with a new
   effective pair potential model
AU Pal Jedlovszky and Mihaly Mezei

TE Closed-loop critical curves in simple hard-sphere van der
   Waals-fluid models consistent with the packing fraction limit
AU Leonid V.Yelash, Thomas Kraska, and Ulrich K.Deiters

TE Density functional calculation of structure and vibrational
   spectra of polyenes
AU Vincenzo Schettino, Francesco Luigi Gervasio, Gianni Cardini,
   and Pier Remigio Salvi

TE Conformational dynamics of a low temperature protein: Free
   base cytochrome-C
AU J.Schlichter, K.-D.Fritsch, J.Friedrich, and J.M.Vanderkooi

TE Validation of molecular simulation by comparison with
   experiment. Rotational reorientation of tryptophan in water
AU Xavier Daura, Raymond Suter, and Wilfried F.van Gunsteren

TE Third order transport coefficients of ions in electrostatic
   fields
AU Andreas D.Koutselos

TE Integral equation theory of single-chain polymers: Comparison
   with simulation data for hard-sphere and square-well chains
AU Hin Hark Gan and Byung Chan Eu

TE Chemical potential of model benzene fluids using expanded
   ensemble Monte Carlo simulations
AU A.A.Khare and G.C.Rutledge

TE Effects of molecular association on mutual diffusion. A study of
   hydrogen bonding in dilute solutions
AU J.G.Lu, Rita Kong, and T.C.Chan

TE Helfrich free energy for aggregation and adhesion
AU E.M.Blokhuis and W.F.C.Sager

TE The influence of the random sequential adsorption of binary
   mixtures on the kinetics of hydrocarbon hydrogenation reactions
AU A.S.McLeod and L.F.Gladden

TE Structure of ice multi-layers on metals
AU H.Witek and V.Buch

TE Efficient approach to the numerical calculation of optical
   line-shapes for molecular aggregates
AU D.V.Makhov, V.V.Egorov, A.A.Bagatur'yants, and M.V.Alfimov

TE Linear and third order nonlinear optical properties of
   substituted oligothiophenes
AU Edward Van Keuren, Helmut Mohwald, Stanislaw Rozouvan,
   Wolfgang Schrof, Vladimir Belov, Hiro Matsuda, and Shinji Yamada

TE Experimental and theoretical studies on the permeation of
   argon through matrices of acrylic polymers containing
   1,3-dioxane groups in their structure
AU Mari-Fe Laguna, Julio Guzman, Enrique Saiz, and Evaristo Riande

TE Spreading of perfluoropolyalkylether films on amorphous carbon
   surfaces
AU X.Ma, J.Gui, L.Smoliar, K.Grannen, B.Marchon, M.S.Jhon,
   and C.L.Bauer

TE Asymmetric line shapes and surface enhanced infrared
   absorption of CO adsorbed on thin iron films on MgO(001)
AU O.Krauth, G.Fahsold, and A.Pucci

TE Stochastic resonance in absence and presence of external signals
   for a chemical reaction
AU Lingfa Yang, Zhonghuai Hou, and Houwen Xin

TE Alternating electric conductivity of polyaniline
AU R.F.Bianchi, G.F.Leal Ferreira, C.M.Lepienski, and R.M.Faria

TE Reaction of S{_2} and SO{_2} with Pd/Rh(111) surfaces: Effects
   of metal-metal bonding on sulfur poisoning
AU Jose A.Rodriguez, Tomas Jirsak, and Sanjay Chaturvedi

TE Local stimulation induces long-range order in spatio-temporal
   disorder
AU Gerold Baier, Sven Sahle, Jyh-Phen Chen, and Axel A.Hoff

TE Irreversible adsorption/deposition kinetics: A generalized
   approach
AU Z.Adamczyk, B.Senger, J.-C.Voegel, and P.Schaaf

TE Molecular dynamics simulations of collision induced desorption
   of N{_2} from Ru(001). I. Low coverage
AU Leonid Romm, Micha Asscher, and Yehuda Zeiri

TE Local volume fraction fluctuations in periodic heterogeneous
   media
AU J.Quintanilla and S.Torquato

TE High density adsorbed oxygen on Rh(111) and enhanced routes to
   metallic oxidation using atomic oxygen
AU K.D.Gibson, Mark Viste, Errol C.Sanchez, and S.J.Sibener