Journal of Chemical Physics, 2000, V 113, N 13, 1 October.

TE Vibronic interpretation of the low-energy absorption spectrum of
the sexithiophene single crystal
AU Piotr Petelenz and Marcin Andrzejak

TE Friction dynamics for curved solid surfaces with long-range
elasticity
AU B.N.J.Persson

TE Surface enhanced sum frequency generation of carbon monoxide
adsorbed on platinum nanoparticle arrays
AU Steve Baldelli, Aaron S.Eppler, Erik Anderson, Yuen-Ron Shen,
and Gabor A.Somorjai

TE Relaxation and electron transfer dynamics in bare and DTDCI
sensitized MoS{_2} nanoclusters
AU V.Chikan, M.R.Waterland, J.M.Huang, and D.F.Kelley

TE Structure sensitivity in the CO oxidation on rhodium: Effect of
adsorbate coverages on oxidation kinetics on Rh(100) and Rh(111)
AU M.J.P.Hopstaken and J.W.Niemantsverdriet

TE Effect of the chromophore donor group and ferrocene doping on
the dynamic range, gain, and phase shift in photorefractive
polymers
AU Eric Hendrickx, David Van Steenwinckel, Celest Samyn,
David Beljonne, Jean-Luc Bredas, and Andre Persoons

TE Importance sampling and theory of nonequilibrium solvation
dynamics in water
AU Phillip L.Geissler and David Chandler

TE Salt-induced volume phase transition of poly
(N-isopropylacrylamide) gel
AU M.Annaka, K.Motokawa, S.Sasaki, T.Nakahira, H.Kawasaki, H.Maeda,
Y.Amo, and Y.Tominaga

TE Dynamic mechanical response of polymer networks
AU S.F.Edwards, H.Takano, and E.M.Terentjev

TE Infrared spectra of cesium chloride aqueous solutions
AU Jean-Joseph Max and Camille Chapados

TE The quantum vibrational dynamics of Cl{^-}(H{_2}O){_n} clusters
AU Gregory K.Schenter, Bruce C.Garrett, and Gregory A.Voth

TE Structural and thermodynamic description of supercritical argon
with ab initio potentials
AU Jean-Marc Bomont, Jean-Louis Bretonnet, Till Pfleiderer,
and Helmut Bertagnolli

TE Self-consistent integral equation theory for semiflexible chain
polyelectrolyte solutions
AU Chwen-Yang Shew and Arun Yethiraj

TE The theory of chemically induced dynamic electron polarization
for radical pair recombination in low dimensional space
AU A.I.Shushin and S.N.Batchelor

TE The metastable phase diagram of the Blume-EmeryGriffiths model
in addition to the equilibrium phase diagram
AU Mustafa Keskin and Cesur Ekiz

TE Equilibrium behavior of asymmetric ABA triblock copolymer melts
AU M.W.Matsen

TE Computer simulation of acetonitrile and methanol with ab
initio-based pair potentials
AU M.Hloucha, A.K.Sum, and S.I.Sandler

TE Self consistent field theory of twist grain boundaries in block
copolymers
AU Daniel Duque and M.Schick

TE Modeling the free energy surfaces of electron transfer in
condensed phases
AU Dmitry V.Matyushov and Gregory A.Voth

TE Thermodynamics of anisotropic surfactant micelles II. A
molecular interpretation of the micellar curvature free energy
AU Magnus Bergstroem

TE Thermodynamics of anisotropic surfactant micelles I. The
influence of curvature free energy on the micellar size and shape
AU Magnus Bergstroem

TE Equation of state for star polymers in good solvents
AU C.S.Patrickios and L.Lue

TE Static zero field splitting effects on the electronic relaxation
of paramagnetic metal ion complexes in solution
AU S.Rast, P.H.Fries, and E.Belorizky

TE Structure of liquid GeSe: A first principle study
AU F.H.M.van Roon, C.Massobrio, E.de Wolff, and S.W.De Leeuw

TE Generating folded protein structures with a lattice chain growth
algorithm
AU Hin Hark Gan, Alexander Tropsha, and Tamar Schlick

TE Depletion and bridging forces in polymer systems: Monte Carlo
simulations at constant chemical potential
AU Andrei Broukhno, Bo Joensson, Torbjoern Akesson,
and Pavel N.Vorontsov-Velyamiov

TE Diffusion of small probe molecule in oligomers
AU Ha Seon Park, Taihyun Chang, and Song Hi Lee

TE DFT analysis of the local chemical bonds in the periodic
tantalum dichalcogenides TaX{_2} (X=S,Se,Te)
AU M.-L.Doublet, S.Remy, and F.Lemoigno

TE Determination of vibrational polarizabilities and
hyperpolarizabilities using field-induced coordinates
AU Josep M.Luis, Miquel Duran, Benoit Champagne, and Bernard Kirtman

TE A density functional theory study of vibrational coupling
between ribose and base rings of nucleic acids with ribosyl
guanosine as a model system
AU Alexander Pelmenschikov, Dmytro M.Hovorun, Oleg V.Shishkin,
and Jerzy Leszcyznski

TE Ab inito study of OH additon reaction to isoprene
AU Wenfang Lei, Agnes Derecskei-Kovacs, and Renyi Zhang

TE Structural decomposition of the chemical shielding tensor:
Contributions to the asymmetry, anisotropy and orientation
AU Judith Herzfeld, Donald J.Olbris, Efim Furman,
and Vadim Benderskiy

TE Vibrational spectra and electron detachment energy of the
anionic water hexamer
AU Seung Bum Suh, Han Myung Lee, Jongseob Kim Jin Yong Lee,
and Kwang S.Kim

TE Theoretical characterization of the structures and properties of
phenol-(H{_2}O){_2} complexes
AU Wei-Hai Fang and Ruo-Zhuang Liu

TE Comparative ab initio study of the structures, energetics and
spectra of X{^-}.}(H{_2}O){_n=1-4} [X=F, Cl, Br, I] clusters
AU Jongseob Kim, Han Myoung Lee, Seung Bum Suh, D.Majumdar,
and Kwang S.Kim

TE Direct calculation of the one-electron density matrix for
closed-shell systems
AU Osamu Matsuoka, Takaharu Matsufuji, and Tatsuji Sano

TE Parallel implementation of the CI-vector evaluation in full CI /
CAS-SCF
AU Michael Klene, Michael A.Robb, Michael J.Frisch, and Paolo Celani

TE CC2 excitation energy calculations on large molecules using the
resolution of the identity approximation
AU Christof Hattig and Florian Weigend

TE Static electric properties of conjugated cyclic ketones and
thioketones
AU Udo Eckart, Markus P.Fulscher, Luis Serrano-Andres,
and Andrzej J.Sadlej

TE Large amplitude vibrations in the X{^2}A{_1} state of C{_2}B
AU C.Leonard, G.Chambaud, P.Rosmus, S.Carter, N.C.Handy, M.Wyss,
and J.P.Maier

TE C-H{^...}O H-bonded complexes. How does basis set superposition
error change their potential energy surfaces?
AU P.Salvador, S.Simon, M.Duran, and J.J.Dannenberg

TE Density functional study of intramolecular ferromagnetic
interaction through m-phenylene coupling unit (II): Examination
of functional dependency
AU Masaki Mitani, Daisuke Yamaki, Yu Takano, Yasutaka Kitagawa,
Yasunori Yoshioka, and Kizashi Yamaguchi

TE Potential energy curves and dipole transition moments to the
ground state of the system Ar* (3p{^5}4s, {^3}P,{^1}P) + Ne
AU Ioannis D.Petsalakis, Robert J.Buenker, Hans-Peter Lieberman,
Aleksey B., Aleksey Z.Devdariani, and Giannoula Theodorakopoulos

TE Electronic structure and magnetic coupling in sodium electro
sodalite. All-electron density functional calculations
AU Rene Windiks and Joachim Sauer

TE The initial implementation and applications of a general active
space coupled cluster method
AU Jeppe Olsen

TE Electronic excitation and ionization spectra of cyclopentadiene:
Revisit by SAC-CI method
AU Jian Wan, Masahiro Ehara, Masahiko Hada, and Hiroshi Nakatsuji

TE Ab initio group model potentials including electron correlation
effects
AU Norge Cruz Hernandez and Javier Fdez.Sanz

TE Kohn-Sham calculations using hybrid exchangecorrelation
functionals with asymptotically corrected potentials
AU Mark J.Allen and David J.Tozer

TE Accurately solving the electronic Schrodinger equation of atoms
and molecules by extrapolating to the basis set limit. I. The
helium dimer (He{_2})
AU Robert J.Gdanitz

TE The dynamics of the O({^1}D) + HD reaction. A quadiclassical
trajectory multisurface study
AU F.J.Aoiz, L.Banares, M.Brouard, J.F.Castillo, and V.J.Herrero

TE Structures of the linear silicon carbides SiC{_4} and SiC{_6}:
Isotopic substitution and ab initio theory
AU V.D.Gordon, E.S.Nathan, A.J.Apponi, M.C.McCarthy,
P.Thaddeus and P.Botschwina

TE Reaction dynamics of Mg(3s4s{^1}S{_0},3s3d{^1}D{_2}) with H{_2}:
Harpoon-type mechanism for highly excited states
AU Dean-Kuo Liu, King-Chuen Lin, and Jye-Jong Chen

TE A new method of calculation of Franck-Condon factors which
includes allowance for anharmonicity and the Duschinsky effect:
Simulation of the He I photoelectron spectrum of Cl0{_2}
AU Daniel K.W.Mok, Edmond P.F.Lee, DeChao Wang, Foo-Tim Chau,
and John M.Dyke

TE A nine-dimensional high order perturbative study of the
vibration of silane and its isotopomers
AU Xiao-Gang Wang and Edwin L.Sibert III

TE Photodissociation spectroscopy of Ag{_4}{^+}(N{_2}){_m}, m=0-4
AU Detlef Schooss, Stefan Gilb, Julian Kaller, Manfred M.Kappes,
Filipp Furche, Andreas Kohn, Klaus May, and Reinhart Ahlrichs

TE Rotational spectroscopy of H{_3}P{^...}BrCl and the systematics
of intermolecular electron transfer in the series B{^...}BrCl,
where B=CO, HCN, H{_2}O, C{_2}H{_2}, C{_2}H{_4}, H{_2}S, NH{_3}
and PH{_3}
AU A.C.Legon, J.M.A.Thumwood, and E.R.Waclawik

TE A comprehensive photoabsorption, photoionisation, and shake-up
excitation study of the C 1s cross section of benzene E.E.
Rennie, B. Kempgens, H.M. Kopper, U. Hergenhahn,
AU J.Feldhaus, B.S.Itchkawitz, A.L.D.Kilcoyne, A.Kivimaki, K.Maier,
M.N.Piancastelli, M.Polcik, A.Rudel, and A.M.Bradshaw

TE Evidence for {^1}L{_a} fluorescence from jet-cooled
3-methylinodole-polar solvent complexes
AU Kurt W.Short and Patrik R.Callis

TE On the contrast between the Lee-Low-Pines and
generalized-Fulton-Gouterman transformation
AU Matthias Rapp and Max Wagner

TE Double-resonance spectroscopy of the high Rydberg states of HCO.
V. Rovibronic interactions and l-uncoupling in the (010) manifold
AU E.J.Zuckerman, E.E.Mayer, Robert J.Foltynowicz, J.D.Robinson,
Shi Hui Jen, M.C.Konopka, T.Sanford, Hartmut G.Hedderich,
I-Chia Chen, and E.R.Grant

TE The hydrogen fluoride dimer in liquid helium: A prototype system
for studying solvent effects on hydrogen bonding
AU K.Nauta and R.E.Miller

TE Theoretical study of the dynamics, stereodynamics and
microscopic mechanism of the O({^1}D) + CH{_4}(X{^1}A{_1}) --->
OH(X{^2}{PI}) + CH{_3}(X{^2}A{_2}") reaction
AU Miguel Gonzalez, Jordi Hernando, Maria P.Puyuelo, and R.Sayos

TE Understanding the system-bath correlation function: Insight from
frequency resolved stimulated photon echo studies
AU Lewis D.Book, David C.Arnett, and Norbert F.Scherer

TE Photofragmentation dynamics of the thiomethoxy radical
AU Michael B.Pushkarsky, Brian E.Applegate, and Terry A.Miller

TE Multiple dynamical pathways in the O({^1}D) + CH{_4} reaction: A
comprehensive crossed beam study
AU J.J.Lin, J.Shu, Y.T.Lee, and X.Yang