Journal of Chemical Physics, 2000, V 112, N 21, 1 June.

TE Nucleation and growth of AgCl clusters in a sodium borate glass.
Numerical analysis and SAXS results
AU Jurn Schmelzer, Jr., Ulrich Lembke, and Rainer Kranold

TE Local density approximation and generalized gradient
approximation calculations for oxygen and silicon vacancies in
silica
AU N.Capron, S.Carniato, A.Lagraa, G.Boureau, and A.Pasturel

TE Statistical mechaics of rotationally inelastic 
molecule-surface scattering in the dynamical Lie algebraic 
method
AU Daren Guan, Xizhang Yi, Shiliang Ding, Yujun Zheng,
and Jiazhong Sun

TE A density functional theory study of site-specific methyl
reaction on MoO{_3} (010): The effects of methyl coverage
AU M.Chen, C.M.Friend, and Efthimios Kaxiras

TE Squeezing lubrication films. Layering transition for curved
solid surfaces with long-range elasticity
AU B.N.J.Persson and P.Ballone

TE Construction of a grazing incidence x-ray reflection system for
liquid-vapor interfaces by use of an imaging plate
AU Yohko F.Yano and Takao Iijima

TE High photogeneration efficiency of charge-transfer complexes
formed between low ionization potential arylamines and C{_60}
AU E.Hendrickx, B.Kippelen, S.Thayumanavan, S.R.Marder,
A.P.Persoons, and N.Peyghambarian

TE Molecular modelling of electron trapping in polymer insulators
AU M.Meunier and N.Quirke

TE Singlet and triplet excitations of chiral dialkoxy-pphenylene
vinylene oligomers
AU Emiel Peeters, Alicia Marcos Ramos, Stefan C.J.Meskers,
and Rene A.J.Janssen

TE A Monte Carlo study on the effect of excluded volume
interactions on the scattering from block copolymer micelles
AU Carsten Svaneborg and Jan Skov Pedersen

TE The fluctuation theorem and Green-Kubo relations
AU Debra J.Searles and Denis J.Evans

TE Concertedness and solvent effects in multiple proton transfer
reactions: The formic acid dimer in solution
AU J.Kohanoff, S.Koval, D.A.Estrin, D.Laria and Y.Abashkin

TE Potentials of mean force of simple ions in ambient aqueous
solution. II: Solvation structure from the three-dimensional
reference interaction site model approach, and comparison with
simulations
AU Andriy Kovalenko and Fumio Hirata

TE Potentials of mean force of simple ions in ambient aqueous
solution. I: Three-dimensional reference interaction site model
approach
AU Andriy Kovalenko and Fumio Hirata

TE Structural relaxation of the fragile glass-former propylene
carbonate studied by nuclear magnetic resonance
AU F.Qi, K.U.Schug,S.Dupont, A.Do{beta}, R.Boehmer, H.Sillelscu,
H.Kolshorn, and H.Zimmermann

TE Molecular-dynamics simulation of structural and conformational
properties of poly(propylene oxide)
AU Peter Ahlstroem, Oleg Borodin, Goran Wahnstroem,
Erik J.W.Wensink, Patrik Carlsson, and Grant D.Smith

TE First principles study of thermal decomposition of alkyl-gallium
and tertiarybutylarsine
AU Mauro Boero, Yoshitada Morikawa, Kiyoyuki Terakura,
and Masashi Ozeki

TE Spontaneous motion of droplets during the demixing transition in
binary fluids
AU V.Kumaran

TE Comparison of charged sheets and connected-3-D Ewald
calculations of long-range forces in slab geometry electrolyte
systems with solvent molecules
AU Paul S.Crozier, Richard L.Rowley, Eckhard Spohr,
and Douglas Henderson

TE Local dynamics of isotactic and syndiotactic polypropylene in
solution
AU M.Destree, F.Laupretre, A.Lyulin, and J.-P.Ryckaert

TE Direct observation of charge-transfer-to-solvent (CTTS)
reactions: Ultrafast dynamics of the photo- excited alkali metal
anion sodide (Na{^-})
AU Erik R.Barthel, Ignacio Martini, and Benjamin J.Schwartz

TE Effect of the fluid-wall interaction on freezing of confined
fluids: Towards the development of a global phase diagram
AU Ravi Radhakrishnan, Keith E.Gubbins,
and Malgorzata Sliwinska-Bartkowiak

TE On the ground-state spectroscopic constants of Tl{_2}
AU Young-Kyu Han and Kimihiko Hirao

TE Quantum Monte Carlo: Direct calculation of corrections to trial
wavefunctions and their energies
AU James B.Anderson

TE Relativistic coupled cluster calculations for neutral and singly
charged Au{_3}-clusters
AU Ralf Wesendrup, Tricia Hunt, and Peter Schwerdtfeger

TE An ab initio quartic force field of PH{_3}
AU Dong Wang, Qiang Shi, and Qing-Shi Zhu

TE Ab initio study of the low-lying electronic states of
Ag{_3}{^-}, Ag {_3}, and Ag{_3}{^+}: A coupled-cluster approach
AU Jungjoo Yoon, Kwang S.Kim, and Kyoung K.Baeck

TE Structure sensitivity and cluster size convergence for formate
adsorption on copper surfaces: A DFT cluster model study
AU Zhenming Hu and Russell J.Boyd

TE Density functional calculations of hypothetical neutral hollow
octahedral molecules with a 48atom framework: Hydrides and
oxides of boron, carbon, nitrogen, aluminum and silicon
AU Randall A.LaViolette and Michael T.Benson

TE Determination of conformational energy differences of
propynlidyne isomers using the effective valence shell
Hamiltonian method
AU Rajat K.Chaudhuri, Sonjoy Mazumder, and Karl F.Freed

TE Is Moller-Plesset perturbation theory a convergent ab initio
method?
AU Matthew L.Leininger, Wesley D.Allen, Henry F.Schaefer III,
and C.David Sherrill

TE Efficient real space solution of the Kohn-Sham equations with
multiscale techniques
AU Jian Wang and Thomas L.Beck

TE Dissociative photoionization of CF{_4} from 23 to 120 eV
AU Toshio Masuoka and Ataru Kobayashi

TE High-resolution infrared spectrum and energy levels of the
weakly-bound complex, CO-ortho D{_2}
AU A.R.W.McKellar

TE Collision-induced dissociation and density functional study of
the structures and energies of cyclic C{_2n}N{_5}{^-} clusters
AU Zichao Tang, Joseph J.BelBruno, Rongbin Huang, and Lansun Zheng

TE Helium atom scattering from isolated CO molecules on a Pt(111)
surface: Experiment versus close-coupling calculations for a
realistic He-CO potential
AU B.H.Choi, A.P.Graham, K.T.Tang, and J.P.Toennies

TE Prereactive evolution of monoalkenes excited in the 6 eV region
AU J.M.Mestdagh, J.P.Visticot, M.Elhanine, and B.Soep

TE Forced Rayleigh scattering studies of mixtures of amplitude and
phase gratings in methyl yellow/ alcohol solutions
AU Ha Seon Park, Taihyun Chang, and Daniel R.Spiegel

TE Absolute partial cross sections for electron-impact ionization
of NO and NO{_2} from threshold to 1000 eV
AU B.G.Lindsay, M.A.Mangan, H.C.Straub, and R.F.Stebbings

TE Quantum mechanical integral cross sections and rate constants
for the F+HD reactions
AU Dong H.Zhang, Soo-Y.Lee, and Michael Baer

TE Parallel filter diagonalization: A novel method to resolve
quantum states in dense spectral regions
AU R.Santra, J.Breidbach, J.Zobeley, and L.S.Cederbaum

TE Fourier transform spectroscopy and cross section measurements of
the Herzberg III bands of O{_2} at 295 K
AU K.Yoshino, J.R.Esmond, W.H.Parkinson, A.P.Thorne, R.C.M.Learner,
G.Cox, and A.S.-C.Cheung

TE The {nu}{_CC} = 3{nu}{_CH} rovibrational manifold of acetylene.
II. Intramolecular perturbations and symmetry-breaking processes
AU Angela P.Milce and Brian J.Orr

TE Laser probing of rotational-state-dependent velocity
distributions of N{_2}{^+} ({nu}"=0,J) drifted in He
AU Eric B.Anthony, Michael J.Bastian, Veronica M.Bierbaum,
and Stephen R.Leone

TE The effect of force-field parameters on properties of liquids:
Parametrization of a simple three site model for methanol
AU Regula Walser, Alan E.Mark, Wilfred F.van Gunsteren,
Monika Lauterba and Georges Wipff

TE Terahertz laser spectroscopy of the water dimer intermolecular
vibrations. II: (H{_2}O){_2}
AU L.B.Braly, K.Liu, M.G.Brown, F.N.Keutsch, R.S.Fellers,
and R.J.Saykally

TE Terahertz laser spectroscopy of the water dimer intermolecular
vibrations. I: (D{_2}O){_2}
AU L.B.Braly, J.D.Cruzan, K.Liu, R.S.Fellers, and.R.J.Saykally

TE Calculations of the dynamics of phase-locked vibrational
wavepackets in Na{_2}{^+}: Young's double slit experiment in a
molecule
AU V.G.Stavros and H.H.Fielding

TE Noble gas-metal chemical bonding? The microwave spectra,
structures and hyperfine constants of Ar-CuX (X=F, Cl,Br)
AU Corey J.Evans and Michael C.L.Gerry

TE Studies on carbon/sulfur cluster anions produced by laser
vaporization: Experiment (collisioninduced dissociation) and
theory (ab initio calculation) (I) C{_2}S{_m}{^-} (1
HCl + CH{_3}
AU J.C.Corchado, D.G.Truhlar, and J.Espinosa-Garcia

TE Vibronic spectroscopy and lifetime of S{_1} acrolein
AU Kevin W.Paulisse, Tyson O.Friday, Margaret L.Graske,
and William F.Polik

TE Photoionization and photofragmentaqtion of gaseous toluene using
80-fs, 800-nm laser pulses
AU A.M.Muller, C.J.G.J.Uiterwaal, B.Witzel J.Wanner, and K.-L.Kompa