Journal of Chemical Physics

Journal of Chemical Physics, Vol.115, No.3 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (56 articles)

1121 - 1124	Exploration of conformational phase space in polymer melts: A comparison of parallel tempering and conventional molecular dynamics simulations Bedrov D, Smith GD
1125 - 1136	Comparison of four methods to compute the dielectric permittivity of liquids from molecular dynamics simulations Heinz TN, van Gunsteren WF, Hunenberger PH
1137 - 1152	Convergence behavior of the symmetry-adapted perturbation theory for states submerged in Pauli forbidden continuum Patkowski K, Korona T, Jeziorski B
1153 - 1157	One- and two-center energy components in the atoms in molecules theory Salvador P, Duran M, Mayer I
1158 - 1165	Quantum dynamics using a discretized coherent state representation: An adaptive phase space method Andersson LM
1166 - 1171	Atomic properties from energy-optimized wave functions Galvez FJ, Buendia E, Sarsa A
1172 - 1186	Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics Hack MD, Wensmann AM, Truhlar DG, Ben-Nun M, Martinez TJ
1187 - 1196	Generalization of the exponential variational ansatz in relative coordinates for bound state calculations in four-body systems Frolov AM, Smith VH
1197 - 1204	Direct determination of the spin-orbit reactivity in Cl(P-2(3/2),P-2(1/2))+H-2/D-2/HD reactions Dong F, Lee SH, Liu K
1205 - 1212	Photodissociation-ionization dynamics of molecular chlorine Rydberg states using velocity map imaging Parker DH, Bakker BLG, Samartzis PC, Kitsopoulos TN
1213 - 1228	Guided ion beam study of collision-induced dissociation dynamics: integral and differential cross sections Muntean F, Armentrout PB
1229 - 1242	Ab initio rovibrational spectroscopy of hydrogen sulfide Tarczay G, Csaszar AG, Polyansky OL, Tennyson J
1243 - 1250	New inversion coordinate for ammonia: Application to a CCSD(T) bidimensional potential energy surface Pesonen J, Miani A, Halonen L
1251 - 1263	Theoretical study of the photochemistry of Cl2O Collaveri C, Granucci G, Persico M, Toniolo A
1264 - 1273	Transferability in alkyl monoethers. II. Methyl and methylene fragments Vila A, Mosquera RA
1274 - 1286	Reaction of acetaldehyde cations with water: The effects of CH3CHO+ vibrational mode and impact parameter on reactivity and product branching Kim HT, Liu JB, Anderson SL
1287 - 1297	The lowest doublet and quartet potential energy surfaces involved in the N(S-4)+O-2 reaction. I. Ab initio study of the C-s-symmetry ((2)A ', (4)A ') abstraction and insertion mechanisms Sayos R, Oliva C, Gonzalez M
1298 - 1311	The effect of substituents on the vibronic structure of the electronic spectra of alpha,omega-dithienylpolyenes: A computational study Negri F, Zgierski MZ
1312 - 1318	The A (6)Sigma(+)-X (6)Sigma(+) transition of CrH, Einstein coefficients, and an improved description of the A state Bauschlicher CW, Ram RS, Bernath PF, Parsons CG, Galehouse D
1319 - 1323	Photoabsorption of NaCl clusters at the NaK-edge: Development of the bond length with the cluster size Riedler M, de Castro ARB, Kolmakov A, Lofken JO, Nowak C, Soldatov AV, Wark A, Yalovega G, Moller T
1324 - 1334	The effect of lone pairs and electronegativity on the indirect nuclear spin-spin coupling constants in CH2X (X=CH2, NH, O, S): Ab initio calculations using optimized contracted basis sets Provasi PF, Aucar GA, Sauer SPA
1335 - 1339	Vibrational relaxation of CO in ultracold He-3 collisions Zhu C, Balakrishnan N, Dalgarno A
1340 - 1348	Anharmonic vibrational spectroscopy of the glycine-water complex: Calculations for ab initio, empirical, and hybrid quantum mechanics/molecular mechanics potentials Chaban GM, Gerber RB
1349 - 1354	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 Odaka TE, Taketsugu T, Hirano T, Nagashima U
1355 - 1366	A theory for the magnetic hyperfine interactions in the microwave spectrum of NO-HF Dennis CR, Whitham CJ, Howard BJ
1367 - 1377	An analysis of the magnetic hyperfine interactions in the microwave spectrum of NO-HF: Evidence of electron transfer Dennis CR, Whitham CJ, Howard BJ
1378 - 1391	The Si-H stretching-bending overtone polyads of SiHF3: Assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces Lin H, Burger H, MKadmi E, He SG, Yuan LF, Breidung J, Thiel W, Huet TR, Demaison J
1392 - 1404	The triad in the region of the lowest-frequency parallel fundamental band (v(5)=1 <- 0) of CH3SiH3: Fermi-type interactions and giant torsional splittings Schroderus J, Moazzen-Ahmadi N, Ozier I
1405 - 1413	Nature and properties of the Johari-Goldstein beta-relaxation in the equilibrium liquid state of a class of glass-formers Ngai KL, Lunkenheimer P, Leon C, Schneider U, Brand R, Loidl A
1414 - 1421	Anti-cooperativity in hydrophobic interactions: A simulation study of spatial dependence of three-body effects and beyond Shimizu S, Chan HS
1422 - 1428	Effects of temperature on the nonlinear response function for two-dimensional vibrational spectroscopy Sung JY, Silbey RJ, Cho M
1429 - 1434	Spectral diffusion in liquids with fluctuating solvent responses: Dynamical heterogeneity and rate exchange Richert R
1435 - 1439	On the accurate prediction of the optical absorption energy of F-centers in MgO from explicitly correlated ab initio cluster model calculations Sousa C, Illas F
1440 - 1447	Dynamics of hydrogen bonding in an elementary model of water Evans GT
1448 - 1454	Dielectric response of concentrated NaCl aqueous solutions: Molecular dynamics simulations Zasetsky AY, Svishchev IM
1455 - 1459	Diffusion influence on Michaelis-Menten kinetics Kim H, Yang M, Choi MU, Shin KJ
1460 - 1462	Equations of state for fluids: The Dieterici approach revisited Sadus RJ
1463 - 1472	Dielectric spectroscopy in aqueous solutions of oligosaccharides: Experiment meets simulation Weingartner H, Knocks A, Boresch S, Hochtl P, Steinhauser O
1473 - 1484	Morphology and thermochromic phase transition of merocyanine J-aggregate monolayers at the air-water and solid-water interfaces Kato N, Saito K, Serata T, Aida H, Uesu Y
1485 - 1492	Spatio-temporal interfacial potential patterns during the electrocatalyzed oxidation of formic acid on Bi-modified Pt Lee J, Christoph J, Strasser P, Eiswirth M, Ertl G
1493 - 1497	Structure and electrostatic properties of passivated CdSe nanocrystals Rabani E
1498 - 1512	Origins of solidification when a simple molecular fluid is confined between two plates Demirel AL, Granick S
1513 - 1521	Scaling behavior in adsorption on bivariate surfaces and the determination of energetic topography Bulnes F, Ramirez-Pastor AJ, Zgrablich G
1522 - 1528	Neutralization and negative ion conversion of low-energy proton scattered from Ar, Kr, and Xe condensed on the Pt(111) surface Souda R, Kato M
1529 - 1537	Effects on the structure of monolayer and submonolayer fluid nitrogen films by the corrugation in the holding potential of nitrogen molecules Hansen FY
1538 - 1549	Molecular dynamics study of n-alcohols adsorbed on an aqueous electrolyte solution Daiguji H
1550 - 1558	Nature of small-polaron hopping conduction and the effect of Cr doping on the transport properties of rare-earth manganite La0.5Pb0.5Mn1-xCrxO3 Banerjee A, Pal S, Chaudhuri BK
1559 - 1564	Confined thin film diblock copolymer in the presence of an electric field Ashok B, Muthukumar M, Russell TP
1565 - 1568	Adsorption of a semiflexible polymer onto interfaces and surfaces Stepanow S
1569 - 1574	A new combination of replica exchange Monte Carlo and histogram analysis for protein folding and thermodynamics Gront D, Kolinski A, Skolnick J
1575 - 1585	A two-dimensional polymer growth model Vogt M, Hernandez R
1586 - 1595	First-order coil-to-flower transition of a polymer chain pinned near a stepwise external potential: Numerical, analytical, and scaling analysis Skvortsov AM, Klushin LI, van Male J, Leermakers FAM
1596 - 1600	Salt effects on multiple-point adsorption of target molecules by heteropolymer gel Watanabe T, Ito K, Alvarez-Lorenzo C, Grosberg AY, Tanaka T
1601 - 1606	Thermodynamics and kinetics of folding of a small peptide Hansmann UHE, Onuchic JN
1607 - 1612	Effects of solvent damping on side chain and backbone contributions to the protein boson peak Tarek M, Tobias DJ
1613 - 1614	Comparison of quantum scattering on an ab initio potential surface with experimental total differential scattering measurements for Li++N-2 Siska PE