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