Journal of Chemical Physics

Journal of Chemical Physics, Vol.116, No.13 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (72 articles)

5333 - 5336	Influence of a knot on the stretching-induced crystallization of a polymer Saitta AM, Klein ML
5337 - 5340	Isotropic collision induced light scattering spectra from gaseous SF6 Godet JL, Rachet F, Le Duff Y, Nowicka K, Bancewicz T
5341 - 5344	Differential cross sections for O(P-3)+alkane reactions by direct imaging Liu XH, Gross RL, Suits AG
5345 - 5350	Robust wave function optimization procedures in quantum Monte Carlo methods Bressanini D, Morosi G, Mella M
5351 - 5362	A new reciprocal space based treatment of long range interactions on surfaces Minary P, Tuckerman ME, Pihakari KA, Martyna GJ
5363 - 5373	Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties Torrent-Sucarrat M, Sola M, Duran M, Luis JM, Kirtman B
5374 - 5388	The asymptotic region of the Kohn-Sham exchange potential in molecules Della Sala F, Gorling A
5389 - 5394	Basis set limit binding energies of dimers derived from basis set convergence of monomer energies Park SY, Lee JS
5395 - 5400	The dependence of nonadiabatic couplings on the origin of electron coordinates Belyaev AK, Dalgarno A, McCarroll R
5401 - 5410	First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis Hattig C, Kohn A, Hald K
5411 - 5418	A dynamical correlation functional Handy NC, Cohen AJ
5419 - 5423	Multicanonical parallel tempering Faller R, Yan QL, de Pablo JJ
5424 - 5431	Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions Jasper AW, Stechmann SN, Truhlar DG
5432 - 5439	Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems Nakata M, Ehara M, Nakatsuji H
5440 - 5447	The energy as a functional of the charge density and the charge-density susceptibility: A simple, exact, nonlocal expression for the electronic energy of a molecule Hunt KLC
5448 - 5459	Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials Floris FM, Martinez JM, Tomasi J
5460 - 5470	Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study Floris FM, Martinez JM, Tomasi J
5471 - 5475	Dissociative electron attachment to molecules in the gas phase and in rare gas solids Burrow PD, Aflatooni K
5476 - 5480	Ab initio all-electron fully relativistic Dirac-Fock self-consistent field calculations for molecules of superheavy elements: Seaborgium hexabromide Malli GL
5481 - 5493	An ab initio study of the ionization potentials and f-f spectroscopy of europium atoms and ions Naleway C, Seth M, Shepard R, Wagner AF, Tilson JL, Ermler WC, Brozell SR
5494 - 5502	An ab initio study of the f-f spectroscopy of americium+3 Tilson JL, Naleway C, Seth M, Shepard R, Wagner AF, Ermler WC
5503 - 5508	New magnetic dipole transition of the oxygen molecule: B-' 3 Pi(g)<- X-3 Sigma(-)(g)(0,0) Roberts EH, Nixon KL, Dedman CJ, Gibson ST, Lewis BR
5509 - 5520	Structures, spectra, and electronic properties of halide-water pentamers and hexamers, X-(H2O)(5,6) (X=F,Cl,Br,I): Ab initio study Lee HM, Kim D, Kim KS
5521 - 5529	Vibrational spectroscopy and matrix-site geometries of HArF, HKrF, HXeCl, and HXeI in rare-gas solids Bihary Z, Chaban GM, Gerber RB
5530 - 5543	Collision-induced dissociation of formaldehyde cations: The effects of vibrational mode, collision energy, and impact parameter Liu JB, Van Devener B, Anderson SL
5544 - 5550	The pure rotational spectrum of NaC in its X (4)Sigma(-) state: Observation and interpretation Sheridan PM, Xin J, Ziurys LM, Beaton SA, Kermode SM, Brown JM
5551 - 5556	Electronic quenching of O(D-1) by collisions with O-2: A theoretical study in a collinear case Miura N, Hashimoto K, Takahashi K, Taniguchi N, Matsumi Y
5557 - 5564	Non-Born-Oppenheimer calculations of the polarizability of LiH in a basis of explicitly correlated Gaussian functions Cafiero M, Adamowicz L
5565 - 5573	Reactions of Pt+ with H-2, D-2, and HD: Effect of lanthanide contraction on reactivity and thermochemistry Zhang XG, Armentrout PB
5574 - 5583	Reactions of Ta+ and W+ with H-2, D-2, and HD: Effect of lanthanide contraction and spin-orbit interactions on reactivity and thermochemistry Zhang XG, Rue C, Shin SY, Armentrout PB
5584 - 5592	Coherent control of the CH2Br+I <- CH2BrI -> CH2I+Br branching photodissociation reaction Abrashkevich DG, Shapiro M, Brumer P
5593 - 5602	Modeling kinetic shifts in threshold collision-induced dissociation. Case study: Dichlorobenzene cation dissociation Muntean F, Heumann L, Armentrout PB
5603 - 5611	Dynamics of the C+C2H2 reaction from differential and integral cross-section measurements in crossed-beam experiments Cartechini L, Bergeat A, Capozza G, Casavecchia P, Volpi GG, Geppert WD, Naulin C, Costes M
5612 - 5621	Vacuum ultraviolet pulsed field ionization-photoelectron study of OCS in the energy range of 15-19 eV Chen WW, Hochlaf M, Rosmus P, He GZ, Ng CY
5622 - 5632	Reactive scattering of F+HD -> HF(v,J)+D: HF(v,J) nascent product state distributions and evidence for quantum transition state resonances Harper WW, Nizkorodov SA, Nesbitt DJ
5633 - 5642	Ab initio study of the reaction mechanism of CO2 with Ti atom in the ground and excited electronic states Hwang DY, Mebel AM
5643 - 5648	Matrix isolation FTIR spectroscopic and density functional theoretical studies of the O2SiCO and O2Si(CO)(2) molecules Miao L, Shao LM, Wang WN, Fan KN, Zhou MF
5649 - 5656	On photochemistry of water in solid Xe: Thermal and light-induced decomposition of HXeOH and HXeH and formation of H2O2 Khriachtchev L, Tanskanen H, Pettersson M, Rasanen M, Ahokas J, Kunttu H, Feldman V
5657 - 5665	Parametric crossover model and physical limit of stability in supercooled water Kiselev SB, Ely JF
5666 - 5672	Convective and periodic motion driven by a chemical wave Kitahata H, Aihara R, Magome N, Yoshikawa K
5673 - 5679	Calorimetric and neutron scattering studies on the boson peak of lithium chloride aqueous solution glasses Madokoro Y, Yamamuro O, Yamasaki H, Matsuo T, Tsukushi I, Kamiyama T, Ikeda S
5680 - 5693	Vibrational energy relaxation in classical fluids. I. High-frequency spectra in gases Schwarzer D, Teubner M
5694 - 5700	Structure and dynamics of the keto and enol forms of acetylacetone in the solid state Johnson MR, Jones NH, Geis A, Horsewill AJ, Trommsdorff HP
5701 - 5707	Submillimeter spectroscopic study of concentrated electrolyte solutions as high density plasma Dodo T, Sugawa M, Nonaka E, Ikawa S
5708 - 5716	Isotopic effect on thermal mobility of atomic hydrogen in solid xenon Khriachtchev L, Tanskanen H, Pettersson M, Rasanen M, Feldman V, Sukhov F, Orlov A, Shestakov AF
5717 - 5724	Infrared spectroscopy of ethanol clusters in ethanol-hexane binary solutions Murdoch KM, Ferris TD, Wright JC, Farrar TC
5725 - 5730	D-1(B-2(2g))-> D-0((2)A(u)) fluorescence from the matrix-isolated perylene cation following laser excitation into the D-5(B-2(3g)) and D-2(B-2(3g)) electronic states Chillier XDF, Stone BM, Joblin C, Salama F, Allamandola LJ
5731 - 5737	Ammonia cluster anions and their relationship to ammoniated (solvated) electrons: The photoelectron spectra of (NH3)(-)(n=41-1100) Sarkas HW, Arnold ST, Eaton JG, Lee GH, Bowen KH
5738 - 5745	Solvation effects on electronic excited states of methanol: A study of neat and mixed methanol/water clusters Wisniewski ES, Hershberger MA, Castleman AW
5746 - 5752	Formation of the cyclic ice hexamer via excitation of vibrational molecular modes by the scanning tunneling microscope Morgenstern K, Rieder KH
5753 - 5758	Hydrogen bond-induced nanosegregation in the thermotropic cubic phase forming molecule, BABH8 Yoneya M, Nishikawa E, Yokoyama H
5759 - 5773	Reaction fronts in the oxidation of hydrogen on Pt(111): Scanning tunneling microscopy experiments and reaction-diffusion modeling Sachs C, Hildebrand M, Volkening S, Wintterlin J, Ertl G
5774 - 5780	Atomistic mechanism of the initial oxidation of the clean Si(100)-(2x1) surface by O-2 and SiO2 decomposition Widjaja Y, Musgrave CB
5781 - 5794	CH4 dissociation on Ru(0001): A view from both sides of the barrier Mortensen H, Diekhoner L, Baurichter A, Luntz AC
5795 - 5800	Density functional theory and Monte Carlo simulations for hard sphere fluids in square and rectangular channels Jagannathan K, Yethiraj A
5801 - 5806	The glass transition of thin film polymer/polymer blends: Interfacial interactions and confinement Pham JQ, Green PF
5807 - 5815	Polarization induced by external noise in irreversible electrode processes: A stochastic measure of thermodynamic effects driven by external noise in electro-chemical reaction systems Zhao NR, Luo JL
5816 - 5824	Monte Carlo simulation of a complex fluid confined to a pore with nanoscopically rough walls Porcheron F, Schoen M, Fuchs AH
5825 - 5830	Test of the scaled particle theory for aligned hard spherocylinders using Monte Carlo simulation Koda T, Ikeda S
5831 - 5841	Diffusion equation on curved surfaces. I. Theory and application to biological membranes Faraudo J
5842 - 5849	Dissipative particle dynamics study of spontaneous vesicle formation of amphiphilic molecules Yamamoto S, Maruyama Y, Hyodo S
5850 - 5856	Comparison of ensemble and single molecule approaches to probing polymer relaxation dynamics near T-g Deschenes LA, Vanden Bout DA
5857 - 5866	Low-shear viscosity of nondilute polymer solutions from a generalized Kirkwood-Riseman model Phillies GDJ
5867 - 5876	The role of sound propagation in concentrated colloidal suspensions Bakker AF, Lowe CP
5877 - 5891	Absorption and emission in oligo-phenylene vinylene nanoaggregates: The role of disorder and structural defects Spano FC
5892 - 5900	Statistical thermodynamics of polydisperse polymer systems in the framework of lattice fluid model: Effect of molecular weight and its distribution on the spinodal in polymer solution Yang J, Sun ZY, Jiang W, An LJ
5901 - 5907	Correlations between morphology, phase behavior and pair interaction in soft sphere solids Liu JN, Schope HJ, Palberg T
5908 - 5909	Localized relaxation's strength and its mimicry of glass-softening thermodynamics Johari GP, Power G, Vij JK
5910 - 5911	Integral equations for polymers in quenched random media Yethiraj A
5912 - 5912	Electronic states of the phenoxyl radical (vol 115, pg 9733, 2001) Radziszewski JG, Gil M, Gorski A, Spanget-Larsen J, Waluk J, Mroz BJ
5913 - 5913	On the theory of the strange and unconventional isotopic effects in ozone formation (vol 116, pg 137, 2002) Gao YQ, Marcus RA
5913 - 5913	Equations of state for fluids: The Dieterici approach revisited (vol 115, pg 1460, 2001) Sadus RJ