Journal of Chemical Physics

Journal of Chemical Physics, Vol.118, No.9 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (53 articles)

3913 - 3916	Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes Bai J, Su CR, Parra RD, Zeng XC, Tanaka H, Koga K, Li JM
3917 - 3920	Solvent intermolecular polarizability response in solvation Park S, Flanders BN, Shang XM, Westervelt RA, Kim J, Scherer NF
3921 - 3927	The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation Valeev EF, Sherrill CD
3928 - 3934	Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework Hutter J
3935 - 3938	On the correlation between electronic and nuclear motions in atoms Koga T, Matsuyama H
3939 - 3948	Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin-orbit coupling as studied by coupled perturbed Kohn-Sham theory Neese F
3949 - 3955	An iterative scheme to derive pair potentials from structure factors and its application to liquid mercury Toth G
3956 - 3965	Analytic ab initio determination of the IR intensities in stereoregular polymers Jacquemin D, Andre JM, Champagne B
3966 - 3973	Environment effects on effective magnetic exchange integrals and local spectroscopy of extended strongly correlated systems Lepetit MB, Suaud N, Gelle A, Robert V
3974 - 3982	Lattice inversion for interionic pair potentials Zhang S, Chen NX
3983 - 3996	Migration of holes: Formalism, mechanisms, and illustrative applications Breidbach J, Cederbaum LS
3997 - 4012	The electron-electron interaction in the Douglas-Kroll-Hess approach to the Dirac-Kohn-Sham problem Matveev A, Rosch N
4013 - 4024	Trapped metastable anions in low-energy electron scattering from C-20 clusters Gianturco FA, Lucchese RR, Sanna N
4025 - 4036	Potential energy functions of the (X)over-tilde(2)B(1), (A)over-tilde(2)B(2), (B)over-tilde(2)A(1), and (C)over-tilde(2)A(2) states of Cl2O+ and the (X)over-tilde(1)A(1) state of Cl2O: Franck-Condon simulations of photoelectron bands of Cl2O which include anharmonicity Chau FT, Dyke JM, Lee EPF, Mok DKW
4037 - 4044	Contrasting origins of the isomerization barriers for vinylidene, fluorovinylidene, and difluorovinylidene Loh ZH, Field RW
4045 - 4051	Cu(I)-2,9-dimethyl-1,10-phenanthroline: Density functional study of the structure, vibrational force-field, and excited electronic states Zgierski MZ
4052 - 4059	Observation of molecular orientation by the combination of electrostatic and nonresonant, pulsed laser fields Minemoto S, Nanjo H, Tanji H, Suzuki T, Sakai H
4060 - 4065	A high level theoretical investigation of the N2O4 -> 2 NO2 dissociation reaction: Is there a transition state? Ornellas FR, Resende SM, Machado FBC, Roberto-Neto O
4066 - 4072	Comparison of the intermolecular properties of N2 center dot center dot center dot HArF with N2 center dot center dot center dot HF McDowell SAC
4073 - 4085	Bonding interaction, low-lying states and excited charge-transfer states of pyridine-metal clusters: Pyridine-M-n (M=Cu, Ag, Au; n=2-4) Wu DY, Hayashi M, Chang CH, Liang KK, Lin SH
4086 - 4093	Ab initio pair potential and phase equilibria predictions for hydrogen chloride Naicker PK, Sum AK, Sandler SI
4094 - 4106	Ab initio studies of ClOx reactions. IV. Kinetics and mechanism for the self-reaction of ClO radicals Zhu RS, Lin MC
4107 - 4114	Electron attachment to 5-chloro uracil Denifl S, Matejcik S, Gstir B, Hanel G, Probst M, Scheier P, Mark TD
4115 - 4126	Simulation of the coexistence of a shearing liquid and a strained crystal Butler S, Harrowell P
4127 - 4133	Rotational dynamics of nondipolar probes in associative solvents: Modeling of hydrogen bonding interactions using the extended charge distribution theory of dielectric friction Dutt GB, Ghanty TK
4134 - 4139	Cavities in ionic liquids Bresme F, Alejandre J
4140 - 4148	On the first-order mean spherical approximation Tang YP
4149 - 4156	Computer simulation studies of electron transfer parameters for cyanoanthracene/N,N-dimethylaniline solutions Scherer POJ, Tachiya M
4157 - 4163	Critical and dynamical behavior of a driven diffusive lattice gas Saracco GP, Albano EV
4164 - 4168	The constant-volume heat capacity of near-critical fluids with long-range interactions: A discussion of different Monte Carlo estimates Daub CD, Camp PJ, Patey GN
4169 - 4175	Premelting structure: Vibrational dynamics of liquid, undercooled liquid, glassy, and crystal states in methylcyclohexane and deuterated methylcyclohexane Abramczyk H, Paradowska-Moszkowska K, Wiosna G
4176 - 4182	The influence of embedded atoms, molecules, and clusters on the lifetimes of electron bubbles in large He-4 droplets Farnik M, Toennies JP
4183 - 4189	Looking into overcharging in model colloids through electrophoresis: Asymmetric electrolytes Martin-Molina A, Quesada-Perez M, Galisteo-Gonzalez F, Hidalgo-Alvarez R
4190 - 4197	Diffractive and reactive scattering of (v=0, j=0) HD from Pt(111): Six-dimensional quantum dynamics compared with experiment Kingma SM, Somers MF, Pijper E, Kroes GJ, Olsen RA, Baerends EJ
4198 - 4205	Oxygen adsorption on Au clusters and a rough Au(111) surface: The role of surface flatness, electron confinement, excess electrons, and band gap Mills G, Gordon MS, Metiu H
4206 - 4212	Polymer dynamics in 3PEG-LiClO4-TiO2 nanocomposite polymer electrolytes Karlsson C, Best AS, Swenson J, Howells WS, Borjesson L
4213 - 4220	Applied-field molecular dynamics study of a model calcium channel selectivity filter Yang Y, Henderson D, Busath D
4221 - 4225	Selective and reversible entrapment of He and Ne in NaA zeolite at atmospheric pressure Saig A, Danon A, Finkelstein Y, Koresh JE
4226 - 4229	Calculation of interfacial tension from density of states Jain TS, de Pablo JJ
4230 - 4236	Protein dynamics in viscous solvents Caliskan G, Kisliuk A, Tsai AM, Soles CL, Sokolov AP
4237 - 4244	Influence of microscopic interactions on the spectra of polyacetylene Canales M, Sese G
4245 - 4252	Transport properties of carrier-injected DNA Shigematsu T, Shimotani K, Manabe C, Watanabe H, Shimizu M
4253 - 4260	Tumbling instability in a shearing nematic liquid crystal: Analysis of broadband dielectric results and theoretical treatment Zakharov AV, Vakulenko AA, Thoen J
4261 - 4271	Monte Carlo backbone sampling for polypeptides with variable bond angles and dihedral angles using concerted rotations and a Gaussian bias Ulmschneider JP, Jorgensen WL
4272 - 4276	Short-range fluctuations in the Hartree theory of diblock copolymer melts Kudlay A, Stepanow S
4277 - 4284	Structure space of model proteins: A principal component analysis Yahyanejad M, Kardar M, Tang C
4285 - 4290	Density of states simulations of proteins Rathore N, Knotts TA, de Pablo JJ
4291 - 4296	Polaron-excitons and electron-vibrational band shapes in conjugated polymers Karabunarliev S, Bittner ER
4297 - 4305	The role of long-lived dark states in the photoluminescence dynamics of poly(phenylene vinylene) conjugated polymers. II. Excited-state quenching versus ground-state depletion Lim SH, Bjorklund TG, Bardeen CJ
4306 - 4311	A method for evaluating multicanonical potential function without iterative refinement: Application to conformational sampling of a globular protein in water Terada T, Matsuo Y, Kidera A
4312 - 4320	Landau expansion for the critical point of a polydisperse system Rascon C, Cates ME
4321 - 4330	Analytical integral equation theory for a restricted primitive model of polyelectrolytes and counterions within the mean spherical approximation. II. Radial distribution functions von Solms N, Chiew YC
4331 - 4331	Shear-induced structure in polymer blends with viscoelastic asymmetry (vol 117, pg 6350, 2002) Hobbie EK, Jeon HS, Wang H, Kim H, Stout DJ, Han CC