Journal of Chemical Physics

Journal of Chemical Physics, Vol.112, No.23 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (63 articles)

10067 - 10069	On the hyperfine structure of NO2 levels near dissociation threshold Xin J, Reid SA
10070 - 10074	Basis sets in correlated effective potential calculations Christiansen PA
10075 - 10084	New approach to the state-specific multireference coupled-cluster formalism Adamowicz L, Malrieu JP, Ivanov VV
10085 - 10094	Singularities in the behavior of density functionals in predictions of singlet biradicals: The 1,2-dichalcogenins Orlova G, Goddard JD
10095 - 10105	Properties of atoms in molecules: Transition probabilities Bader RFW, Bayles D, Heard GL
10106 - 10115	Effect of basis set superposition error on the electron density of molecular complexes Salvador P, Fradera X, Duran M
10116 - 10124	Path integral molecular dynamics for Bose-Einstein and Fermi-Dirac statistics Miura S, Okazaki S
10125 - 10130	Geminal functional theory: A synthesis of density and density matrix methods Mazziotti DA
10131 - 10141	Efficient pseudospectral methods for density functional calculations Murphy RB, Cao Y, Beachy MD, Ringnalda MN, Friesner RA
10142 - 10148	Theoretical study of valence photoelectron spectrum of OsO4: A spin-orbit RESC-CASPT2 study Nakajima T, Koga K, Hirao K
10149 - 10155	Cavity ringdown spectroscopy of the linear carbon chains HC7H, HC9H, HC11H, and HC13H Ball CD, McCarthy MC, Thaddeus P
10156 - 10161	Directions of transition dipole moments of t-butyl nitrite obtained via orientation with a strong, uniform electric field Castle KJ, Kong W
10162 - 10172	Ab initio potential energy surface for the reactions between H2O and H Bettens RPA, Collins MA, Jordan MJT, Zhang DH
10173 - 10178	Monte Carlo analysis of T-1 pyrazine collisional vibrational relaxation: Evidence for supercollisions Wu F, Weisman RB
10179 - 10191	Reduced dimensionality wave packet study of the NH3++H-2, D-2 reaction Aguillon F, Sizun M
10192 - 10196	Thermochemical and kinetic parameters for hydrogen bonded clusters, derived from avalanche condensation flux measurements Bauer SH, Zhang YX, Wilcox CF
10197 - 10203	Photothermodissociation of selenium clusters Brechignac C, Cahuzac P, Kebaili N, Leygnier J
10204 - 10211	Rotational energy transfer within CH A (2)Delta(v=0) and B (2)Sigma(-)(v=0) states by collisions with He, Ar, N-2, CO, N2O, and CHBr3 using a time-resolved fourier transform spectrometer Wang CC, Chen YP, Chin TL, Huang HY, Lin KC
10212 - 10220	K-scrambling in a near-symmetric top molecule containing an excited noncoaxial internal rotor Ortigoso J, Hougen JT
10221 - 10227	Molecular beam study of the (6)Pi-X (6)Delta electronic transition in FeCl Lei J, Dagdigian PJ
10228 - 10235	Theoretical investigation of Ca center dot RG, Ca+center dot RG, and Ca2+center dot RG (RG=Ar and Ne) complexes Kirschner KN
10236 - 10246	Photodissociation spectroscopy of Mg+-C6H5X (X=H, F, Cl, Br) Yang X, Gao KL, Liu HC, Yang SH
10247 - 10258	A theoretical study of the reaction of Ti+ with ethane Moc J, Fedorov DG, Gordon MS
10259 - 10268	Ultraviolet photodissociation of HCl in selected rovibrational states: Experiment and theory Regan PM, Ascenzi D, Brown A, Balint-Kurti GG, Orr-Ewing AJ
10269 - 10281	Laser probing of rotational-state-dependent velocity distributions of N-2(+) (nu('')=0,J) drifted in He Anthony EB, Bastian MJ, Bierbaum VM, Leone SR
10282 - 10292	Semiclassical description of nonadiabatic quantum dynamics: Application to the S-1-S-2 conical intersection in pyrazine Thoss M, Miller WH, Stock G
10293 - 10313	Terahertz laser spectroscopy of the water dimer intermolecular vibrations. I. (D2O)(2) Braly LB, Cruzan JD, Liu K, Fellers RS, Saykally RJ
10314 - 10326	Terahertz laser spectroscopy of the water dimer intermolecular vibrations. II. (H2O)(2) Braly LB, Liu K, Brown MG, Keutsch FN, Fellers RS, Saykally RJ
10327 - 10339	The correlation between local and long-range structure in compressible supercritical fluids Goodyear G, Maddox MW, Tucker SC
10340 - 10349	Phase changes in 38-atom Lennard-Jones clusters. I. A parallel tempering study in the canonical ensemble Neirotti JP, Calvo F, Freeman DL, Doll JD
10350 - 10357	Phase changes in 38-atom Lennard-Jones clusters. II. A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical ensembles Calvo F, Neirotti JP, Freeman DL, Doll JD
10358 - 10367	Phase equilibria and thermodynamic properties of hard core Yukawa fluids of variable range from simulations and an analytical theory Shukla KP
10368 - 10378	A heterogeneous picture of alpha relaxation for fragile supercooled liquids Viot P, Tarjus G, Kivelson D
10379 - 10390	Search for precursor of pressure-induced amorphization of molecular crystal SnI4: Thermodynamic stability of low-pressure crystalline phase Fuchizaki K, Sugiyama S, Fujii Y
10391 - 10402	Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach Kovalenko A, Hirata F
10403 - 10417	Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference interaction site model approach, and comparison with simulations Kovalenko A, Hirata F
10418 - 10434	Picosecond polarized fluorescence studies of anisotropic fluid media. I. Theory Bain AJ, Chandna P, Bryant J
10435 - 10449	Picosecond polarized fluorescence studies of anisotropic fluid media. II. Experimental studies of molecular order and motion in jet aligned rhodamine 6G and resorufin solutions Bain AJ, Chandna P, Butcher G, Bryant J
10450 - 10459	The effect of force-field parameters on properties of liquids: Parametrization of a simple three-site model for methanol Walser R, Mark AE, van Gunsteren WF, Lauterbach M, Wipff G
10460 - 10466	Unusual bridged site for adsorbed oxygen adatoms: Theory and experiment for Ir{100}-(1x2)-O Johnson K, Ge Q, Titmuss S, King DA
10467 - 10475	Interfacial structure of a mixed dipolar liquid in contact with a charged solid surface Senapati S, Chandra A
10476 - 10481	Pendant group orientation of poly(2-vinylnaphthalene) thin film surface studied by near-edge x-ray absorption fine structure spectroscopy (NEXAFS) and angle-resolved ultraviolet photoelectron spectroscopy (ARUPS) Morikawa E, Saile V, Okudaira KK, Azuma Y, Meguro K, Harada Y, Seki K, Hasegawa S, Ueno N
10482 - 10490	CN spectroscopy and physico-chemistry in the boundary layer of a C/SiC tile in a low pressure nitrogen/carbon dioxide plasma flow Boubert P, Vervisch P
10491 - 10495	Effects of the polarizability and water density constraint on the structure of water near charged surfaces: Molecular dynamics simulations Yeh IC, Berkowitz ML
10496 - 10509	Two-dimensional vibrational spectroscopy. VI. Higher-order contributions to the two-dimensional vibrational response functions Park K, Cho MH
10510 - 10525	A mesoscopic model of nucleation and Ostwald ripening/stepping: Application to the silica polymorph system Ozkan G, Ortoleva P
10526 - 10537	Excited states dynamics of polydiacetylenes: An ab initio and femtosecond spectroscopic investigation of the change from the acetylenic to the butatrienic structure Turki M, Barisien T, Bigot JY, Daniel C
10538 - 10547	Helium atom scattering from isolated CO molecules on a Pt(111) surface: Experiment versus close-coupling calculations for a realistic He-CO potential Choi BH, Graham AP, Tang KT, Toennies JP
10548 - 10555	Linear and nonlinear dielectric constant tensor for monolayer films in terms of orientational order parameters Wu CX, Zhao W, Iwamoto M, Zhong-can OY
10556 - 10563	Orientation and nonlinear optical properties of 4-(N,N-dimethylamino)-3-acetamidonitrobenzene crystals on nanostructured poly(tetrafluoroethylene) substrates Vallee R, Damman P, Dosiere M, Toussaere E, Zyss J
10564 - 10570	A density functional theory study of CO oxidation on Ru(0001) at low coverage Zhang CJ, Hu P, Alavi A
10571 - 10581	Effect of substrate vibrations on the sticking of atoms at surfaces: A critical comparison of different propagation methods for the H/Cu(100) system Klamroth T, Saalfrank P
10582 - 10587	Shear effects on phase separating polymer solutions: A molecular dynamics study Liu H, Chakrabarti A
10588 - 10598	Relaxation in a supercooled polymer melt within the dynamically disordered Rouse model Ilan B, Loring RF
10599 - 10607	Fluctuations in mixtures of lamellar- and nonlamellar-forming lipids Li XJ, Schick M
10608 - 10614	Pressure and temperature effects on the phase transition from a dense droplet to a lamellar structure in a ternary microemulsion Seto H, Okuhara D, Kawabata Y, Takeda T, Nagao M, Suzuki J, Kamikubo H, Amemiya Y
10615 - 10624	Harvesting thermal fluctuations: Activation process induced by a nonlinear chain in thermal equilibrium Reigada R, Sarmiento A, Romero AH, Sancho JM, Lindenberg K
10625 - 10637	Anion-cation induction coupling in organic superconductors Castet F, Ducasse L, Fritsch A
10638 - 10647	Helix-coil transitions of amino-acid homo-oligomers in aqueous solution studied by multicanonical simulations Mitsutake A, Okamoto Y
10648 - 10658	A comparative ab initio and DFT study of neutral aniline oligomers Lim SL, Tan KL, Kang ET, Chin WS
10659 - 10668	Driven flow and pinning of molecular aggregates in a heterogeneous medium Foo GM, Pandey RB
10669 - 10679	Molecular-dynamics simulation of structural and conformational properties of poly(propylene oxide) Ahlstrom P, Borodin O, Wahnstrom G, Wensink EJW, Carlsson P, Smith GD
10680 - 10681	An equation of state a la Carnahan-Starling for a five-dimensional fluid of hard hyperspheres Santos A