Journal of Chemical Physics, 2000, V 113, N 10, 8 September.

TE Field-dependent chemisorption of carbon monoxide and nitric
oxide on platinum-group (111) surfaces: Quantum chemical
calculations compared with infrared spectroscopy at
electrochemical and vacuum-based interfaces
AU Marc T.M.Koper, Rutger A.van Santen, Sally A.Wasileski,
and Michael J.Weaver

TE Kinetics of hard sphere and chain adsorption into circular and
elliptical pores
AU Anastasios I.Skoulidas and David S.Sholl

TE M-body density functional theory and the generalized
hypernetted-chain equation
AU Toyonori Munakata and Kang Kim

TE Identifying the adaptive mechanism in globular proteins:
Fluctuations in densely packed regions manipulate flexible parts
AU Lutfu Safak Yilmaz and Ali Rana Atilgan

TE Theory of coupled phase transitions: Phase separation and
abnormal variation of order parameter
AU Fan Zhong, M.Jiang, D.Y.Xing, and Jinming Dong

TE The meaning of the irreducible memory function in stochastic
theories of dynamics with detailed balance
AU Steven J.Pitts and Hans C.Andersen

TE Vibrational energy relaxation of azulene in the S{_2} state. II:
Solvent density dependence
AU T.Yamaguchi, Y.Kimura, and N.Hirota

TE Can the visual molecular configuration in computer simulations
locate solid-fluid phase boundaries? The case of C{_60}
AU M Hasegawa and K.Ohno

TE Molecular dynamics results on the pressure tensor of polymer
films
AU F.Varnik, J.Baschnagel, and K.Binder

TE A density functional approach to nucleation in micellar solutions
AU V.Talanquer and D.W.Oxtoby

TE Density functional studies of amphiphilic binary mixtures. II.
Gas-liquid nucleation
AU Ismo Napari, Ari Laaksonen, and Reinhard Strey

TE Density functional studies of amphiphilic binary mixtures. I.
Phase behavior
AU Ismo Napari, Ari Laaksonen, and Reinhard Strey

TE The melting of Ar{_54}-HF: A canonical parallel tempering
simulation
AU Madhavi Rajan Ghayal and E.Curotto

TE Vibrorotational Raman and infrared spectra of polar diatomic
molecules in inert solutions. III. Isotropic and anisotropic
Raman spectra of HCl in liquid SF{_6}
AU A.Padilla, J.Perez, and A.Calvo Hernandez

TE Inelastic light scattering in B{_2}O{_3} glasses with different
thermal histories
AU N.V.Surovtsev, J.Wiedersich, A.E.Batalov, V.N.Novikov,
M.A.Ramos, and E.Roessler

TE The effect of anisotropic reactivity and interaction potential
on the kinetics of diffusion controlled reactions
AU A.I.Shushin

TE First-order transition of a homopolymer chain with Lennard-Jones
potential
AU Haojun Liang and Hanning Chen

TE Simulation of the third law free energies of FCC and HCP
Lennard-Jones solids
AU Sweta Somasi, Bamin Khomami, and Ronald Lovett

TE Structure, phase stability, and thermodynamics in charged
colloidal solutions
AU Per Linse

TE Chain dynamics and conformational transition in
cis-polyisoprene: Comparison between melt and subglass state by
molecular dynamics simulations
AU Mitsuhiro Fukuda and Hiroaki Kikuchi

TE Cavity formation energies for diatomic and spherical solutes in
a diatomic hard body fluid
AU Dor Ben-Amotz and Igor P.Omelyan

TE Electronic properties of small neutral and charged beryllium
clusters
AU Andrew M.Kolchin and Randall W.Hall

TE An ab initio two component relativistic method including spin
orbit coupling using the regular approximation
AU S.Faas, J.H.van Lenthe, A.C.Hennum, and J.G.Snijders

TE The structural analysis of the cyclic Al0{_2} and AlS{_2}
systems in doublet and quartet states at density funtional
theory and the electron correlation levels
AU Yuxiang Bu and Xinyu Song

TE Vibrationally excited states and fragmentation geometries of
Ne{_N}, and Ar{_N} clusters, N = 3-6, using hyperspherical
coordinates
AU D.Blume and Chris H.Greene

TE Convergence of the multipole expansion for electrostatic
potentials of finite topological atoms
AU D.S.Kosov and P.L.A.Popelier

TE An improved quantum mechanical study of the potential energy
surface for the bithiophene molecule
AU Helio A.Duarte, Helio F.Dos Santos, William R.Rocha,
and Wagner B.De Almeida

TE Simultaneous optimization of GTF exponents, centers, and
geometry with full-CI wave function: Application to ground and
excited states of hydrogen molecule
AU Masanori Tachikawa and Yoshihiro Osamura

TE Isomeric structures and energies of H{^+}{_n} clusters (n=13, 15
and 17)
AU M.Barbatti, Ginette Jalbert, and M.A.C.Nascimento

TE Fragmentation of small sodium clusters
AU A.Rytkonen and M.Manninen

TE Structure, properties and photodissociation of O{_4}{^-}
AU Adelia J.A.Aquino, Peter R.Taylor, and Stephen P.Walch

TE Thermochemistry of gas phase CF{_2} reactions: A density
functional theory study
AU Kenneth K.S.Lau, Karen K.Gleason, and Bernhardt L.Trout

TE Full configuration interaction and multiconfigurational spin
density in boron and carbon atoms
AU Michael V.Pak and Mark S.Gordon

TE High accuracy non-Born-Oppenheimer calculations for the
isotopomers of the hydrogen molecule with explicity correlated
gaussian functions
AU Donald B.Kinghorn and Ludwik Adamowicz

TE Evaluation of two-electron integrals for explicit r{_12} theories
AU Edward F.Valeev and Henry F.Schaefer III

TE Reduced density matrix and combined dynamics of electrons and
nuclei
AU Yang Zhao, Satoshi Yokojima, and GuanHua Chen

TE Three particle description of H-inert gas interaction
AU S.H.Patil

TE Can a local mode picture account for vibrationtorsion coupling?
Ab initio test based on torsional variation of methyl stretching
and bending frequencies in methanol
AU Li-Hong Xu

TE Approximate relativistic electronic structure methods based on
the quaternion modified Dirac equation
AU Lucas Visscher and Trond Saue

TE Reactivity and electronic states of O{_4} along minimum energy
paths
AU R.Hernandez-Lamoneda and A.Ramirez-Solis

TE Enthalpy-entropy interplay for C{_36} cages: B3LYP/6-1G{^*}
calculations
AU Zdenek Slanina, Filip Uhlik, Xiang Zhao, and Eiji Osawa

TE Molecular engineering of push-pull dipolar and quadrupolar
molecules for two-photon absorption: A multi valence-bond states
approach
AU M.Barzoukas and M.Blanchard-Desce

TE Complex formation, rearrangement, and reaction in PhOH{^+} +
ND{_3}: Vibrational mode effects, recoil, velocities, and ab
initio studies
AU Richard J.Green, Ho-Tae Kim, Jun Qian, and Scott L.Anderson

TE 9,9'-Bianthryl and its van der Waals complexes studied by
rotational coherence spectroscopy: Structure and excited state
dynamics
AU Takashige Fujiwara, Yo Fujimura, and Okitsugu Kajimoto

TE Proper construction of ab initio global potential surfaces with
accurate long range interactions
AU Tak-San Ho and Herschel Rabitz

TE Photodissociation dynamics of the CNN free radical
AU Ryan T.Bise, Alexandra A.Hoops, Hyeon Choi, and Daniel M.Neumark

TE Experimental studies of the vapor phase nucleation of refractory
compounds. V. The condensation of lithium
AU Frank T.Ferguson and Joseph A.Nuth, III

TE Mass analyzed threshold ionization of the {^35}Cl and {^37}Cl
isotopomers of p-chloroaniline
AU J.L.Lin and W.B.Tzeng

TE Time- and frequency-resolved spontaneous emission: Theory and
application to the NO{_2} X{^~2}A'/A{^~2}A' conical intersection
AU Fabrizio Santoro, Carlo Petrongolo, and Alessandro Lami

TE VUV photochemistry of CH{_4} and isotopomers. II. Product
channel yields and absorption spectra
AU Jen-Han Wang, Kopin Liu, Zhiyuan Min, Hongmei Su,
Richard Bersohn, Jack Preses, and John Z.Larese

TE Mode-dependent vibrational autoionization in aniline
AU C.A.Raptis and S.T.Pratt

TE State-selected photodissociation dynamics of CS{^+}{_2} in the
C{^~ 2}{SIGMA}{^+}{_g} state
AU Wan Goo Hwang, Hong Lae Kim, and Myung Soo Kim

TE Magnetic circular dichroism anisotropy from coherent Raman
detected electron paramagnetic resonance spectroscopy:
Application to spin 1/2 transition metal ion centres in proteins
AU Stephen J.Bingham, Birgit Borger, Jorg Gutschank, Dieter Suter,
and Andrew J.Thomson

TE Guided-ion beam investigations of the reactions CO{^+} + N{_2}
and N{_2}{^+} + CO
AU Wenyun Lu, Paolo Tosi, and Davide Bassi

TE Light-induced nucleation and optical absorption in cesium vapor
AU H.Uchtmann, S.Yu.Kazitsyna, S.D.Baranovskii, F.Hensel,
and M.M.Rudek

TE Experimental study of rotationally inelastic collisions of AlH
(A{^1}{PI}) with Ar: State-to-state rate constants and
{LAMBDA}-doublet propensities
AU Boris Nizamov and Paul J.Dagdigian

TE Theoretical study of kinetic isotope effects on rate constants
for the H{_2} + C{_2}H --> H + C{_2}H{_2} reaction and its
isotopic variants
AU Yuzuru Kurosaki and Toshiyuki Takayanagi

TE The dependence of intermolecular interactions upon valence
coordinate excitation: The {nu}{_HF} = 4 levels of ArHF
AU Cheng-Chi Chuang and William Klemperer