The Journal of Chemical Physics, 2002, V 116, N 16, 22 April.
TE Asymmetric solvation revisited: The importance of hydrogen
bonding in iodide-acetonitrile clusters
AU Qadir K.Timerghazin, Tao-Nhan Nguyen, and Gilles H.Peslherbe
PP 6867-6870
TE Inverted stick-slip friction: What is the mechanism?
AU A.E.Filippov, J.Klafter, and M.Urbakh
PP 6871-6874
ARTICLES
TE Isobaric-isothermal fluctuation theorem
AU Emil Mittag, Debra J.Searles, and Denis J.Evans
PP 6875-6879
TE Calculation of the group-based pressure in molecular
simulations. I. A general formulation including Ewald and
particle-particle-particle-mesh electrostatics
AU Philippe H.Huenenberger
PP 6880-6897
TE Calculation of the group-based pressure in molecular
simulations. II. Numerical tests and application to liquid water
AU Baldomero Oliva and Philippe H.Huenenberger
PP 6898-6909
TE Relative sizes of atoms observed in electron momentum densities
AU Toshikatsu Koga
PP 6910-6913
TE Relativistic effects on linear and nonlinear polarizabilities
studied by effective-core potential, Douglas-Kroll, and
Dirac-Hartree-Fock response theory
AU Patrick Norman, Bernd Schimmelpfennig, Kenneth Ruud,
Hans Jorgen Aa.Jensen, and Hans Agren
PP 6914-6923
TE Accurate correlation potentials from integral formulation of
density functional perturbation theory
AU Stanislav Ivanov and Mel Levy
PP 6924-6929
TE Chiroptical properties from time-dependent density functional
theory. I. Circular dichroism spectra of organic molecules
AU Jochen Autschbach, Tom Ziegler, Stan J.A.van Gisbergen,
and Evert Jan Baerends
PP 6930-6940
TE A Hamiltonian electrostatic coupling scheme for hybrid
Car-Parrinello molecular dynamics simulations
AU Alessandro Laio, Joost VandeVondele, and Ursula Rothlisberger
PP 6941-6947
TE Extrapolating the coupled-cluster sequence toward the full
configuration-interaction limit
AU David Z.Goodson
PP 6948-6956
TE Atomization energies and enthalpies of formation of the SnBi_{n}
(n=1-3) gaseous molecules by Knudsen cell mass spectrometry
AU G.Meloni and K.A.Gingerich
PP 6957-6960
TE Laser-induced fluorescence of the CHXCFO (X=F,Cl) radicals
AU Satoshi Inomata, Makoto Yamaguchi, and Nobuaki Washida
PP 6961-6972
TE Application of a Drude model to the binding of excess electrons
to water clusters
AU F.Wang and K.D.Jordan
PP 6973-6981
TE A complete look at the dissociation dynamics of vinylfluoride at
157 nm
AU Jinying Tu, Jim J.Lin, Yuan T.Lee, and Xueming Yang
PP 6982-6989
TE A 118 nm vacuum ultraviolet laser/time-of-flight mass
spectroscopic study of methanol and ethanol clusters in the vapor phase
AU Y.J.Shi, S.Consta, A.K.Das, B.Mallik, D.Lacey, and R.H.Lipson
PP 6990-6999
TE Relaxation dynamics of deuterated formyl and isoformyl cations
AU R.Wester, U.Hechtfischer, L.Knoll, M.Lange, J.Levin, M.Scheffel,
D.Schwalm, A.Wolf, A.Baer, Z.Vager, D.Zajfman, M.Mladenovic,
and S.Schmatz
PP 7000-7011
TE Valence one-electron and shake-up ionization bands of polycyclic
aromatic hydrocarbons. II. Azulene, phenanthrene, pyrene,
chrysene, triphenylene, and perylene
AU Michael S.Deleuze
PP 7012-7026
TE Probing the nature of the K-rotor in unimolecular reactions:
Scalar and vector correlations in the photodissociation of NCNO
AU W.Sean McGivern and Simon W.North
PP 7027-7034
TE Infrared emission spectroscopy of the [10.5]^{5}Delta-X^{5}Delta
system of VF
AU R.S.Ram, P.F.Bernath, and S.P.Davis
PP 7035-7039
TE Statistical model of energy transfer in molecular collisions:
De-energization of highly excited toluene
AU Daniel Nilsson and Sture Nordholm
PP 7040-7048
TE Acetone n-radical cation conformational preference and torsional barrier
AU Vojislava Pophristic, Lionel Goodman, Leonid Gorb, and Jerzy Leszczynski
PP 7049-7056
TE High resolution electronic spectroscopy of three
n-alkylbenzenes: ethyl-, propyl-, and butylbenzene
AU David R.Borst, Paul W.Joireman, David W.Pratt, Evan G.Robertson,
and John P.Simons
PP 7057-7064
TE A quantum reactive scattering study of the spin-forbidden
CH(X ^{2}Pi)+N_{2}(X ^{1}Sigma_{g}^{+})-->HCN(X ^{1}Sigma^{+})+N(^{4}S)
reaction
AU Akira Wada and Toshiyuki Takayanagi
PP 7065-7072
TE Self-sustained Maser oscillations of a large magnetization
driven by a radiation damping-based electronic feedback
AU Daniel Abergel, Alain Louis-Joseph, and Jean-Yves Lallemand
PP 7073-7080
TE A continued fraction approach to cross diffusivity in a binary
fluid mixture
AU Kajal Dhole, Alok Samanta, and Swapan K.Ghosh
PP 7081-7086
TE Structure of the strongly associated liquid antimony
pentafluoride: An ab initio molecular dynamics study
AU Simone Raugei and Michael L.Klein
PP 7087-7093
TE A fundamental-measure theory for inhomogeneous associating fluids
AU Yang-Xin Yu and Jianzhong Wu
PP 7094-7103
TE Chiral fluctuations in achiral clusters and liquids via
molecular dynamics simulations
AU Randall A.LaViolette and Robert A.Harris
PP 7104-7108
TE Ordering of alkali halide salts dissolved in bacteriophage Pf1
solutions: A nuclear magnetic resonance study
AU S.Vyas, C.J.Hernandez, and M.P.Augustine
PP 7109-7115
TE Grand canonical ensemble simulation studies of polydisperse fluids
AU Nigel B.Wilding and Peter Sollich
PP 7116-7126
TE Ab initio chemical potentials of solid and liquid solutions and
the chemistry of the Earth's core
AU D.Alfe, M.J.Gillan, and G.D.Price
PP 7127-7136
TE Dielectric spectra of mono- and disaccharide aqueous solutions
AU K.Fuchs and U.Kaatze
PP 7137-7144
TE Solid-fluid coexistence of the Lennard-Jones system from
absolute free energy calculations
AU M.A.Barroso and A.L.Ferreira
PP 7145-7150
TE Layer by layer removal of Au atoms from passivated Au(111)
surfaces using the scanning tunneling microscope: Nanoscale
"paint stripping"
AU J.M.Keel, J.Yin, Q.Guo, and R.E.Palmer
PP 7151-7157
TE Quantum studies of Eley-Rideal reactions between H atoms on a
graphite surface
AU Xianwei Sha, Bret Jackson, and Didier Lemoine
PP 7158-7169
TE Monte Carlo, density functional theory, and Poisson-Boltzmann
theory study of the structure of an electrolyte near an electrode
AU Dezsoe Boda, W.Ronald Fawcett, Douglas Henderson,
and Stefan Sokolowski
PP 7170-7176
TE Critical adsorption and boundary layer structure of
2-butoxyethanol+D_{2}O mixtures at a hydrophilic silica surface
AU Jonathan R.Howse, Emilio Manzanares-Papayanopoulos,
Ian A.McLure, James Bowers, Roland Steitz, and Gerhard H.Findenegg
PP 7177-7188
TE Open-system density matrix description of femtosecond laser
desorption of electronically and vibrationally relaxing
adsorbates: Single- and two-pulse scenarios
AU Mathias Nest and Peter Saalfrank
PP 7189-7199
TE Reactivity and deconstruction of the (1x2)-Rh(110) surface
studied by scanning tunneling microscopy
AU C.Africh, F.Esch, G.Comelli, and R.Rosei
PP 7200-7206
TE The role of charge-transfer states of the metal-adsorbate
complex in surface-enhanced Raman scattering
AU Juan F.Arenas, Juan Soto, Isabel Lopez Tocon, David J.Fernandez,
Juan C.Otero, and Juan I.Marcos
PP 7207-7216
TE Computer simulation of the phase behavior of a model membrane
protein: Annexin V
AU Martin A.Bates, Massimo G.Noro, and Daan Frenkel
PP 7217-7224
TE Monte Carlo simulation of proteins through a random walk in energy space
AU Nitin Rathore and Juan J.de Pablo
PP 7225-7230
TE Thermodynamic control and dynamical regimes in protein folding
AU P.F.N.Faisca and R.C.Ball
PP 7231-7237
TE A biased Monte Carlo technique for calculation of the density of
states of polymer films
AU Tushar S.Jain and Juan J.de Pablo
PP 7238-7243
TE Simulation of short-chain polymer collapse with an explicit solvent
AU James M.Polson and Martin J.Zuckermann
PP 7244-7254
TE Modeling self-assembly in molecular fluids
AU G.L.Aranovich and M.D.Donohue
PP 7255-7268
TE X-ray scattering study of the structure of water around
myoglobin for several levels of hydration
AU R.Dorbez-Sridi, R.Cortes, E.Mayer, and S.Pin
PP 7269-7275
TE Time-dependent survival probability in diffusion-controlled
reactions in a polymer chain: Beyond the Wilemski-Fixman theory
AU Goundla Srinivas, K.L.Sebastian, and Biman Bagchi
PP 7276-7282
TE Self-consistent-field theory for interacting polymeric
assemblies. I. Formulation, implementation, and benchmark tests
AU Jiunn-Ren Roan and Toshihiro Kawakatsu
PP 7283-7294
TE Self-consistent-field theory for interacting polymeric
assemblies. II. Steric stabilization of colloidal particles
AU Jiunn-Ren Roan and Toshihiro Kawakatsu
PP 7295-7310
TE Competing growth kinetics in simultaneously crystallizing and
phase-separating polymer blends
AU Howard Wang, Katsumi Shimizu, Hongdoo Kim, Erik K.Hobbie,
Zhi-Gang Wang, and Charles C.Han
PP 7311-7315
TE Locally heterogeneous dynamics in miscible blends of poly and
poly(vinylidene fluoride)
AU G.Carini, G.D'Angelo, G.Tripodo, A.Bartolotta, G.Di Marco,
M.Lanza, V.P.Privalko, B.Ya.Gorodilov, N.A.Rekhteta,and E.G.Privalko
PP 7316-7322
LETTERS TO THE EDITOR
TE Comment on "The alpha-relaxation process in simple glass forming
liquid m-toluidine. II. The temperature dependence of the
mechanical response" [J. Chem. Phys., v.114, 7124 (2001)]
AU C.Dreyfus, R.Gupta, B.Bonello, C.Bousquet, A.Taschin, M.Ricci,
and G.Pratesi
PP 7323-7325
TE Response to "Comment on `The alpha-relaxation process in simple
glass forming liquid m-toluidine. II. The temperature dependence
of the mechanical response'" [J. Chem. Phys., v.116, 7323 (2002)]
AU M.Cutroni and A.Mandanici
PP 7326