The Journal of Chemical Physics, 2001, V 115, N 3, July 15.
TE Exploration of conformational phase space in polymer melts: A comparison of
parallel tempering and conventional molecular dynamics simulations
AU Dmitry Bedrov and Grant D.Smith
PP 1121-1124
ARTICLES
TE Comparison of four methods to compute the dielectric permittivity of liquids
from molecular dynamics simulations
AU Tim N.Heinz, Wilfred F.van Gunsteren, and Philippe H.Huenenberger
PP 1125-1136
TE Convergence behavior of the symmetry-adapted perturbation theory
for states submerged in Pauli forbidden continuum
AU Konrad Patkowski, Tatiana Korona, and Bogumil Jeziorski
PP 1137-1152
TE One- and two-center energy components in the atoms in molecules theory
AU P.Salvador, M.Duran, and I.Mayer
PP 1153-1157
TE Quantum dynamics using a discretized coherent state representation: An
adaptive phase space method
AU L.Mauritz Andersson
PP 1158-1165
TE Atomic properties from energy-optimized wave functions
AU F.J.Galvez, E.Buendia, and A.Sarsa
PP 1166-1171
TE Comparison of full multiple spawning, trajectory surface hopping, and
converged quantum mechanics for electronically nonadiabatic dynamics
AU Michael D.Hack, Amanda M.Wensmann, Donald G.Truhlar, M.Ben-Nun,
and Todd J.Martinez
PP 1172-1186
TE Generalization of the exponential variational ansatz in relative
coordinates for bound state calculations in four-body systems
AU Alexei M.Frolov and Vedene H.Smith, Jr.
PP 1187-1196
TE Direct determination of the spin-orbit reactivity in
Cl(^{2}P_{3/2},^{2}P_{1/2})+H_{2}/D_{2}/HD reactions
AU Feng Dong, Shih-Huang Lee, and Kopin Liu
PP 1197-1204
TE Photodissociation-ionization dynamics of molecular chlorine
Rydberg states using velocity map imaging
AU D.H.Parker, B.L.G.Bakker, P.C.Samartzis, and T.N.Kitsopoulos
PP 1205-1212
TE Guided ion beam study of collision-induced dissociation
dynamics: integral and differential cross sections
AU Felician Muntean and P.B.Armentrout
PP 1213-1228
TE Ab initio rovibrational spectroscopy of hydrogen sulfide
AU Gyoergy Tarczay, Attila G.Csaszar, Oleg L.Polyansky, and Jonathan Tennyson
PP 1229-1242
TE New inversion coordinate for ammonia: Application to a CCSD(T)
bidimensional potential energy surface
AU Janne Pesonen, Andrea Miani, and Lauri Halonen
PP 1243-1250
TE Theoretical study of the photochemistry of Cl_{2}O
AU C.Collaveri, G.Granucci, M.Persico, and A.Toniolo
PP 1251-1263
TE Transferability in alkyl monoethers. II. Methyl and methylene fragments
AU Antonio Vila and Ricardo A.Mosquera
PP 1264-1273
TE Reaction of acetaldehyde cations with water: The effects of CH_{3}CHO^{+}
vibrational mode and impact parameter on reactivity and product branching
AU Ho-Tae Kim, Jianbo Liu, and Scott L.Anderson
PP 1274-1286
TE The lowest doublet and quartet potential energy surfaces involved in the
N(^{4}S)+O_{2} reaction. I. Ab initio study of the C_{s}-symmetry (^{2}A',
^{4}A') abstraction and insertion mechanisms
AU R.Sayos, Carolina Oliva, and Miguel Gonzalez
PP 1287-1297
TE The effect of substituents on the vibronic structure of the electronic
spectra of alpha,omega-dithienylpolyenes: A computational study
AU Fabrizia Negri and Marek Z.Zgierski
PP 1298-1311
TE The A ^{6}Sigma^{+}-X ^{6}Sigma^{+} transition of CrH, Einstein
coefficients, and an improved description of the A state
AU Charles W.Bauschlicher, Jr., R.S.Ram, Peter F.Bernath, C.G.Parsons,
and D.Galehouse
PP 1312-1318
TE Photoabsorption of NaCl clusters at the Na K-edge: Development
of the bond length with the cluster size
AU M.Riedler, A.R.B.de Castro, A.Kolmakov, J.O.Loefken, C.Nowak,
A.V.Soldatov, A.Wark, G.Yalovega, and T.Moeller
PP 1319-1323
TE The effect of lone pairs and electronegativity on the indirect
nuclear spin-spin coupling constants in CH_{2}X(X=CH_{2}, NH, O,
S): Ab initio calculations using optimized contracted basis sets
AU Patricio F.Provasi, Gustavo A.Aucar, and Stephan P.A.Sauer
PP 1324-1334
TE Vibrational relaxation of CO in ultracold ^{3}He collisions
AU C.Zhu, N.Balakrishnan, and A.Dalgarno
PP 1335-1339
TE Anharmonic vibrational spectroscopy of the glycine-water
complex: Calculations for ab initio, empirical, and hybrid
quantum mechanics/ molecular mechanics potentials
AU Galina M.Chaban and R.Benny Gerber
PP 1340-1348
TE Ab initio molecular orbital prediction of the Renner-Teller effect for the
first excited state ^{2}PI of MgNC: Reinterpretation of the laser-induced
fluorescence spectrum based on the predicted spectroscopic constants
AU Tina Erica Odaka, Tetsuya Taketsugu, Tsuneo Hirano, and Umpei Nagashima
PP 1349-1354
TE A theory for the magnetic hyperfine interactions in the
microwave spectrum of NO-HF
AU C.R.Dennis, C.J.Whitham, and B.J.Howard
PP 1355-1366
TE An analysis of the magnetic hyperfine interactions in the
microwave spectrum of NO-HF: Evidence of electron transfer
AU C.R.Dennis, C.J.Whitham, and B.J.Howard
PP 1367-1377
TE The Si-H stretching-bending overtone polyads of SiHF_{3}:
Assignments, band intensities, internal coordinate force field,
and ab initio dipole moment surfaces
AU Hai Lin, Hans Buerger, El Bachir MKadmi, Sheng-Gui He, Lan-Feng Yuan,
Juergen Breidung, Walter Thiel, Therese R.Huet, and Jean Demaison
PP 1378-1391
TE The triad in the region of the lowest-frequency parallel fundamental band
(v_{5}=1<-0) of CH_{3}SiH_{3}: Fermi-type interactions and giant torsional
splittings
AU J.Schroderus, N.Moazzen-Ahmadi, and I.Ozier
PP 1392-1404
TE Nature and properties of the Johari-Goldstein beta-relaxation in
the equilibrium liquid state of a class of glass-formers
AU K.L.Ngai, P.Lunkenheimer, C.Leon, U.Schneider, R.Brand, and A.Loidl
PP 1405-1413
TE Anti-cooperativity in hydrophobic interactions: A simulation
study of spatial dependence of three-body effects and beyond
AU Seishi Shimizu and Hue Sun Chan
PP 1414-1421
TE Effects of temperature on the nonlinear response function for
two-dimensional vibrational spectroscopy
AU Jaeyoung Sung, Robert J.Silbey, and Minhaeng Cho
PP 1422-1428
TE Spectral diffusion in liquids with fluctuating solvent
responses: Dynamical heterogeneity and rate exchange
AU Ranko Richert
PP 1429-1434
TE On the accurate prediction of the optical absorption energy of
F-centers in MgO from explicitly correlated ab initio cluster
model calculations
AU Carmen Sousa and Francesc Illas
PP 1435-1439
TE Dynamics of hydrogen bonding in an elementary model of water
AU Glenn T.Evans
PP 1440-1447
TE Dielectric response of concentrated NaCl aqueous solutions:
Molecular dynamics simulations
AU Alexander Yu.Zasetsky and Igor M.Svishchev
PP 1448-1454
TE Diffusion influence on Michaelis-Menten kinetics
AU Hyojoon Kim, Mino Yang, Myung-Un Choi, and Kook Joe Shin
PP 1455-1459
TE Equations of state for fluids: The Dieterici approach revisited
AU Richard J.Sadus
PP 1460-1462
TE Dielectric spectroscopy in aqueous solutions of
oligosaccharides: Experiment meets simulation
AU Hermann Weingaertner, Andrea Knocks, Stefan Boresch, Peter Hoechtl,
and Othmar Steinhauser
PP 1463-1472
TE Morphology and thermochromic phase transition of merocyanine
J-aggregate monolayers at the air-water and solid-water interfaces
AU Noritaka Kato, Kentaro Saito, Toshinori Serata, Hiroaki Aida,
and Yoshiaki Uesu
PP 1473-1484
TE Spatio-temporal interfacial potential patterns during the
electrocatalyzed oxidation of formic acid on Bi-modified Pt
AU Jaeyoung Lee, Johannes Christoph, Peter Strasser,
Markus Eiswirth, and Gerhard Ertl
PP 1485-1492
TE Structure and electrostatic properties of passivated CdSe nanocrystals
AU Eran Rabani
PP 1493-1497
TE Origins of solidification when a simple molecular fluid is
confined between two plates
AU A.Levent Demirel and Steve Granick
PP 1498-1512
TE Scaling behavior in adsorption on bivariate surfaces and the
determination of energetic topography
AU F.Bulnes, A.J.Ramirez-Pastor, and G.Zgrablich
PP 1513-1521
TE Neutralization and negative ion conversion of low-energy proton
scattered from Ar, Kr, and Xe condensed on the Pt(111) surface
AU Ryutaro Souda and Masahiko Kato
PP 1522-1528
TE Effects on the structure of monolayer and submonolayer fluid
nitrogen films by the corrugation in the holding potential of
nitrogen molecules
AU F.Y.Hansen
PP 1529-1537
TE Molecular dynamics study of n-alcohols adsorbed on an aqueous
electrolyte solution
AU Hirofumi Daiguji
PP 1538-1549
TE Nature of small-polaron hopping conduction and the effect of Cr
doping on the transport properties of rare-earth manganite
La_{0.5}Pb_{0.5}Mn_{1-x}Cr_{x}O_{3}
AU Aritra Banerjee, S.Pal, and B.K.Chaudhuri
PP 1550-1558
TE Confined thin film diblock copolymer in the presence of an
electric field
AU B.Ashok, M.Muthukumar, and T.P.Russell
PP 1559-1564
TE Adsorption of a semiflexible polymer onto interfaces and surfaces
AU Semjon Stepanow
PP 1565-1568
TE A new combination of replica exchange Monte Carlo and histogram
analysis for protein folding and thermodynamics
AU Dominik Gront, Andrzej Kolinski, and Jeffrey Skolnick
PP 1569-1574
TE A two-dimensional polymer growth model
AU Marc Vogt and Rigoberto Hernandez
PP 1575-1585
TE First-order coil-to-flower transition of a polymer chain pinned
near a stepwise external potential: Numerical, analytical, and scaling analysis
AU A.M.Skvortsov, L.I.Klushin, J.van Male, and F.A.M.Leermakers
PP 1586-1595
TE Salt effects on multiple-point adsorption of target molecules by
heteropolymer gel
AU Tsuyoshi Watanabe, Kenji Ito, Carmen Alvarez-Lorenzo,
Alexander Yu.Grosberg, and Toyoichi Tanaka
PP 1596-1600
TE Thermodynamics and kinetics of folding of a small peptide
AU Ulrich H.E.Hansmann and Jose N.Onuchic
PP 1601-1606
TE Effects of solvent damping on side chain and backbone
contributions to the protein boson peak
AU Mounir Tarek and Douglas J.Tobias
PP 1607-1612
LETTERS TO THE EDITOR
TE Comparison of quantum scattering on an ab initio potential
surface with experimental total differential scattering
measurements for Li^{+}+N_{2}
AU P.E.Siska
PP 1613-1614