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