The Journal of Chemical Physics, 2001, V 115, N 17, November 1.
TE Formation of chain-folded structures in supercooled polymer melts
AU Hendrik Meyer and Florian Mueller-Plathe
PP 7807-7810
TE The absence of a rheological effect on the spreading of small drops
AU P.Neogi and R.M.Ybarra
PP 7811-7813
ARTICLES
TE Connections between coupled cluster and generalized valence bond theories
AU Troy Van Voorhis and Martin Head-Gordon
PP 7814-7821
TE Operator formulation of centroid dynamics for Bose-Einstein and
Fermi-Dirac statistics
AU Nicholas Blinov and Pierre-Nicholas Roy
PP 7822-7831
TE Applications of higher order composite factorization schemes in
imaginary time path integral simulations
AU Seogjoo Jang, Soonmin Jang, and Gregory A.Voth
PP 7832-7842
TE A quantum mechanical method for calculating nonlinear optical
properties of condensed phase molecules coupled to a molecular
mechanics field: A quadratic multiconfigurational
self-consistent-field/molecular mechanics response method
AU Tina D.Poulsen, Peter R.Ogilby, and Kurt V.Mikkelsen
PP 7843-7851
TE Kerr relaxation of anisotropic dielectric particles and Neel
relaxation of anisotropic magnetic particles after a sudden
change of field
AU B.U.Felderhof and R.B.Jones
PP 7852-7858
TE Estimating equilibrium properties from non-Hamiltonian dynamics
AU Joost VandeVondele and Ursula Rothlisberger
PP 7859-7864
TE Biorthogonal approach for explicitly correlated calculations
using the transcorrelated Hamiltonian
AU Osamu Hino, Yoshitaka Tanimura, and Seiichiro Ten-no
PP 7865-7871
TE A direct dynamics study of the H_{2} elimination from
2,5-dihydrofuran
AU Emilio Martinez-Nun~ez, Jorge M.C.Marques, and Saulo A.Vazquez
PP 7872-7880
TE Measurement of bipolar moments for photofragment angular
correlations in ion imaging experiments
AU Vilen K.Nestorov, Robert D.Hinchliffe, Radoslaw Uberna,
Joseph I.Cline, K.Thomas Lorenz, and David W.Chandler
PP 7881-7891
TE High-resolution laser spectroscopy of LiAr: Improved interaction
potential and spin-rotation-coupling in the ground state X ^{2}Sigma^{+}
AU Ruediger Bruehl and Dieter Zimmermann
PP 7892-7896
TE Wave packet calculations for H_{2}(v_{1}=10-14)+H_{2}(v_{2}=0-2): Reaction
and dissociation mechanisms
AU Daniela di Domenico, Marta I.Hernandez, and Jose Campos Martinez
PP 7897-7906
TE Barrier recrossing in the vinylidene-acetylene isomerization
reaction: A five-dimensional ab initio quantum dynamical investigation
AU Rainer Schork and Horst Koeppel
PP 7907-7923
TE Spatial discrimination of Rydberg tagged molecular
photofragments in an inhomogeneous electric field
AU O.L.A.Monti, H.A.Cruse, T.P.Softley, and S.R.Mackenzie
PP 7924-7934
TE Electronic structure of chromium oxides, CrO_{n}^{-} and CrO_{n}
(n=1-5) from photoelectron spectroscopy and density functional theory
calculations
AU G.L.Gutsev, P.Jena, Hua-Jin Zhai, and Lai-Sheng Wang
PP 7935-7944
TE Photodissociation of LiFH and NaFH van der Waals complexes: A
semiclassical trajectory study
AU Ahren W.Jasper, Michael D.Hack, Arindam Chakraborty,
Donald G.Truhlar, and Piotr Piecuch
PP 7945-7952
TE How does the closing of the ring affect the electric properties
of sulphur dioxide? A comparison with the open and closed form of ozone
AU Demetrios Xenides and George Maroulis
PP 7953-7956
TE Dipole, dipole-quadrupole, and dipole-octopole polarizability of
adamantane, C_{10}H_{16}, from refractive index measurements,
depolarized collision-induced light scattering, conventional ab
initio and density functional theory calculations
AU G.Maroulis, D.Xenides, U.Hohm, and A.Loose
PP 7957-7967
TE Spectroscopy and calculations of weakly bound gallium complexes
with ammonia and monomethylamine
AU Shenggang Li, Gretchen K.Rothschopf, Dinesh Pillai,
Bradford R.Sohnlein, Benjamin M.Wilson, and Dong-Sheng Yang
PP 7968-7974
TE Broadening of Er^{3+} electronic states in phosphate glasses
AU R.Francini, U.M.Grassano, and G.G.Tarasov
PP 7975-7984
TE Reaction rates for proton transfer over small barriers and
connection to transition state theory
AU Markus A.Lill and Volkhard Helms
PP 7985-7992
TE Molecular dynamics simulation of proton transport with quantum
mechanically derived proton hopping rates (Q-HOP MD)
AU Markus A.Lill and Volkhard Helms
PP 7993-8005
TE Spectral inhomogeneity induced by vacancies and thermal phonons
and associated observables in time- and frequency-domain
nonlinear spectroscopy: I_{2} isolated in matrix argon
AU Z.Bihary, M.Karavitis, R.B.Gerber, and V.A.Apkarian
PP 8006-8013
TE An ansatz-based variational path integral centroid approach to
vibrational energy relaxation in simple liquids
AU Jens Aage Poulsen and Peter J.Rossky
PP 8014-8023
TE Path integral centroid molecular-dynamics evaluation of
vibrational energy relaxation in condensed phase
AU Jens Aage Poulsen and Peter J.Rossky
PP 8024-8031
TE Pressure-dependent studies on hydration of the C-H group in formic acid
AU Hai-Chou Chang, Jyh-Chiang Jiang, Ming-Chi Chao, Ming-Shan Lin,
Sheng Hsien Lin, Hsin-Yen Chen, and Hung-Chung Hsueh
PP 8032-8037
TE Statistical thermodynamics of lattice models
AU Jianhua Xing
PP 8038-8043
TE Pairs of pseudopure states for 4- and 5-qubit nuclear magnetic
resonance systems
AU B.M.Fung
PP 8044-8048
TE Quantification of the orientational disorder in ortho-
dichlorotetramethylbenzene: A single crystal deuterium
nuclear magnetic resonance and x-ray study of the site populations
AU Thomas Braeuniger, Raphy Poupko, Zeev Luz, Herbert Zimmermann,
and Ulrich Haeberlen
PP 8049-8059
TE Band structures and thermoelectric properties of the clathrates
Ba_{8}Ga_{16}Ge_{30}, Sr_{8}Ga_{16}Ge_{30},
Ba_{8}Ga_{16}Si_{30}, and Ba_{8}In_{16}Sn_{30}
AU Nick P.Blake, Susan Latturner, J.Daniel Bryan, Galen D.Stucky, and Horia Metiu
PP 8060-8073
TE The dynamics of ethylene adsorption on Pt(111) into di-sigma and
pi-bonded states
AU A.F.Carlsson and R.J.Madix
PP 8074-8082
TE Formulation of thermodynamics for the glassy state:
Configurational energy as a modest source of energy
AU Th.M.Nieuwenhuizen
PP 8083-8088
TE Monte Carlo simulations of peptide adsorption on solid surfaces
(Monte Carlo simulations of peptide adsorption)
AU Da Song and Daniel Forciniti
PP 8089-8100
TE Breaking the NO bond on Rh, Pd, and Pd_{3}Mn alloy (100)
surfaces: A quantum chemical comparison of reaction paths
AU D.Loffreda, F.Delbecq, D.Simon, and P.Sautet
PP 8101-8111
TE A critical comparison of equilibrium, non-equilibrium and
boundary-driven molecular dynamics techniques for studying
transport in microporous materials
AU Gaurav Arya, Hsueh-Chia Chang, and Edward J.Maginn
PP 8112-8124
TE The interactions between ionic surfactants and
phosphatidylcholine vesicles: Conductometry
AU Heng-Kwong Tsao and Wen Liang Tseng
PP 8125-8132
TE A fast x-ray photoelectron spectroscopy study of the adsorption
and temperature-dependent decomposition of propene on Ni(100)
AU Caroline M.Whelan, Ralf Neubauer, Dieter Borgmann,
Reinhard Denecke, and Hans-Peter Steinrueck
PP 8133-8140
TE Transient nucleation distributions and fluxes at intermediate
times and sizes
AU Vitaly A.Shneidman
PP 8141-8151
TE Collision of hydrogen atom with single-walled carbon nanotube:
Adsorption, insertion, and healing
AU Yuchen Ma, Yueyuan Xia, Mingwen Zhao, Minju Ying, Xiangdong Liu,
and Pijun Liu
PP 8152-8156
TE Cluster embedding in an elastic polarizable environment: Density
functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
AU Vladimir A.Nasluzov, Vladimir V.Rivanenkov, Alexey B.Gordienko,
Konstantin M.Neyman, Uwe Birkenheuer, and Notker Roesch
PP 8157-8171
TE The competition between chemical bonding and magnetism in the
adsorption of atomic Ni on MgO(100)
AU A.Markovits, M.K.Skalli, C.Minot, G.Pacchioni, N.Lopez,
and F.Illas
PP 8172-8177
TE Localized oscillations and Fraunhofer diffraction in crystalline
phases of a monolayer
AU Julian Galvan-Miyoshi, Salvador Ramos, Jaime Ruiz-Garcia, and Rolando Castillo
PP 8178-8184
TE Nonlinear optical response of molecule in inhomogeneous
solvation environment: A response theory formalism
AU Solvejg Jorgensen, Mark A.Ratner, and Kurt V.Mikkelsen
PP 8185-8192
TE Metal electrode-chemisorbate bonding: General influence of
surface bond polarization on field-dependent binding energetics
and vibrational frequencies
AU Sally A.Wasileski, Marc T.M.Koper, and Michael J.Weaver
PP 8193-8203
TE Anistropic hole formation in thin polymer films confined by walls
AU K.Y.Suh and Hong H.Lee
PP 8204-8208
TE CO/Rh(111): Vibrational frequency shifts and lateral
interactions in adsorbate layers
AU R.Linke, D.Curulla, M.J.P.Hopstaken, and J.W.Niemantsverdriet
PP 8209-8216
TE Improved phase diagram of polyelectrolyte solutions
AU K.Nishida, K.Kaji, and T.Kanaya
PP 8217-8220
TE Role of the attractive portion of the Lennard-Jones potential in
the homogeneity of melts of isotactic and syndiotactic polypropylene
AU Thomas C.Clancy and Wayne L.Mattice
PP 8221-8225
TE Morphology of symmetric block copolymer in a cylindrical pore
AU G.J.A.Sevink, A.V.Zvelindovsky, J.G.E.M.Fraaije, and H.P.Huinink
PP 8226-8230
TE Calculation of the chemical potential of chain molecules using
the staged particle deletion scheme
AU Georgios C.Boulougouris, Ioannis G.Economou, and Doros N.Theodorou
PP 8231-8237
TE Anomalous dielectric behavior of undulated lipid membranes.
Theoretical model and dielectric spectroscopy measurements of
the ripple phase of phosphatidylcholine
AU Antonio Raudino, Francesco Castelli, Giuseppe Briganti, and Cesare Cametti
PP 8238-8250
LETTERS TO THE EDITOR
TE Electronic structure and spectroscopy of copper dichloride
AU Martin Lorenz, Alice M.Smith, and Vladimir E.Bondybey
PP 8251-8252