Journal of Chemical Physics

Journal of Chemical Physics, Vol.120, No.22 Entire volume, number list
ISSN: 0021-9606 (Print) 

In this Issue (54 articles)

10355 - 10358 Spin-orbit coupling in O-2(v)+O-2 collisions: A new energy transfer mechanism
Dayou F, Campos-Martinez J, Hernandez MI, Hernandez-Lamoneda R
10359 - 10363 Basis set effects on frontier molecular orbital energies and energy gaps: A comparative study between plane waves and localized basis functions in molecular systems
Matus MH, Garza J, Galvan M
10364 - 10367 Size versus volume extensivity of a new class of density matrix functionals
Cioslowski J, Pernal K
10368 - 10378 Atomic dipole moments calculated using analytical molecular second-moment gradients
Solheim H, Ruud K, Astrand PO
10379 - 10384 An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations
Liang WZ, Head-Gordon M
10385 - 10394 Geminal model chemistry II. Perturbative corrections
Rassolov VA, Xu F, Garashchuk S
10395 - 10403 The effect of spin-orbit coupling on fast neutral chemical reaction O(P-3)+CH3 -> CH3O
Yagi K, Takayanagi T, Taketsugu T, Hirao K
10404 - 10413 A systematic ab initio study of the equilibrium geometry and vibrational wave numbers of bismuthine
Breidung J, Thiel W, Figgen D, Stoll H
10414 - 10422 Geometry and electronic structure of V-n(Bz)(m) complexes
Kandalam AK, Rao BK, Jena P, Pandey R
10423 - 10425 Diffusion quantum Monte Carlo for equilibrium structures and harmonic frequencies of ethane and ozone molecules
10426 - 10441 Near-infrared spectra and rovibrational dynamics on a four-dimensional ab initio potential energy surface of (HBr)(2)
Castillo-Chara J, McIntosh AL, Wang Z, Lucchese RR, Bevan JW
10442 - 10449 Fractional revivals in the rovibrational motion of I-2
Lohmuller T, Engel V, Beswick JA, Meier C
10450 - 10454 Electric dipole polarizabilities of copper clusters
Knickelbein MB
10455 - 10469 Postnucleation droplet growth in supersaturated gas with arbitrary vapor concentration
Pines V, Zlatkowski M, Chait A
10470 - 10482 Isomer-selective detection of microsolvated oxonium and carbenium ions of protonated phenol: Infrared spectra of C6H7O+-L-n clusters (L=Ar/N-2, n <= 6)
Solca N, Dopfer O
10483 - 10500 Calculation of the rate constant for state-selected recombination of H+O-2(v) as a function of temperature and pressure
Teitelbaum H, Caridade PJSB, Varandas AJC
10501 - 10512 Spectroscopic properties of novel aromatic metal clusters: NaM4 (M=Al,Ga,In) and their cations and anions
Zhao CY, Balasubramanian K
10513 - 10519 Mass-analyzed threshold ionization spectroscopy of p-methylphenol and p-ethylphenol cations and the alkyl substitution effect
Lin JL, Li CY, Tzeng WB
10520 - 10529 Broadening and line mixing in the 20 (0)0 <- 01 (1)0, 11 (1)0 <- 00 (0)0 and 12 (2)0 <- 01 (1)0 Q branches of carbon dioxide: Experimental results and energy-corrected sudden modeling
Predoi-Cross A, May AD, Vitcu A, Drummond JR, Hartmann JM, Boulet C
10530 - 10542 Rotational state-dependent mixings between resonance states of vibrationally highly excited DCO ((X)over-tilde (2)A')
Wei J, Trollsch A, Tesch C, Temps F
10543 - 10553 Relative vibrational overtone intensity of cis-cis and trans-perp peroxynitrous acid
Matthews J, Sinha A, Francisco JS
10554 - 10560 Polar isomer of formic acid dimers formed in helium nanodroplets
Madeja F, Havenith M, Nauta K, Miller RE, Chocholousova J, Hobza P
10561 - 10578 Confirmation of the "long-lived" tetra-nitrogen (N-4) molecule using neutralization-reionization mass spectrometry and ab initio calculations
Rennie EE, Mayer PM
10579 - 10593 Jet-cooled laser spectroscopy of the cyclohexoxy radical
Zu L, Liu JJ, Tarczay G, Dupre P, Miller TA
10594 - 10604 Analysis of the vibronic fine structure in circularly polarized emission spectra from chiral molecular aggregates
Spano FC, Zhao Z, Meskers SCJ
10605 - 10617 Heat capacity effects associated with the hydrophobic hydration and interaction of simple solutes: A detailed structural and energetical analysis based on molecular dynamics simulations
Paschek D
10618 - 10623 Polymerization of nitrogen in sodium azide
Eremets MI, Popov MY, Trojan IA, Denisov VN, Boehler R, Hemley RJ
10624 - 10633 Centroid molecular dynamics approach to the transport properties of liquid para-hydrogen over the wide temperature range
Yonetani Y, Kinugawa K
10634 - 10639 Density functional theory of fluids in the isothermal-isobaric ensemble
Gonzalez A, White JA, Roman FL, Velasco S
10640 - 10646 Adam-Gibbs model for the supercooled dynamics in the ortho-terphenyl ortho-phenylphenol mixture
Roland CM, Capaccioli S, Lucchesi M, Casalini R
10647 - 10658 A semiclassical generalized quantum master equation for an arbitrary system-bath coupling
Shi Q, Geva E
10659 - 10665 Intermolecular double-quantum coherences in two-dimensional spectra of binary mixtures in solution. The role of diffusion
Engelsberg M, Barros W, Hallwass F
10666 - 10680 Landscapes and fragilities
Ruocco G, Sciortino F, Zamponi F, De Michele C, Scopigno T
10681 - 10690 Computer simulation study of the closure relations in hard sphere fluids
Fantoni R, Pastore G
10691 - 10698 A vibrational spectroscopic study of structure evolution of water dissolved in supercritical carbon dioxide under isobaric heating
Oparin R, Tassaing T, Danten Y, Besnard M
10699 - 10710 Bridging continuum and statistical thermodynamics via equations of state and the density of states
Gospodinov ID, Escobedo FA
10711 - 10727 Thermodynamic forces in highly curved fluid interfaces
Lovett R, Baus M
10728 - 10735 Density inhomogeneity and diffusion behavior of fluids in micropores by molecular-dynamics simulation
Liu YC, Wang Q, Lu LH
10736 - 10747 New theory of equation of state for surface monolayer
Rusanov AI
10748 - 10752 Wavelength dependence of the hyper Rayleigh scattering response from gold nanoparticles
Russier-Antoine I, Jonin C, Nappa J, Benichou E, Brevet PF
10753 - 10762 Simulation study of angle-resolved photoemission spectra and intramolecular energy-band dispersion of a poly(tetrafluoroethylene) oligomer film
Yoshimura D, Ishii H, Ouchi Y, Miyamae T, Hasegawa S, Okudaira KK, Ueno N, Seki K
10763 - 10767 Coarse-grained nonequilibrium approach to the molecular modeling of permeation through microporous membranes
Tunca C, Ford DM
10768 - 10779 Hamiltonian theory for vibrational line shapes of atoms adsorbed on surfaces
Guantes R, Vega JL, Miret-Artes S, Pollak E
10780 - 10785 Application of the exact exchange potential method for half metallic intermediate band alloy semiconductor
Fernandez JJ, Tablero C, Wahnon P
10786 - 10791 Imaging water on Ag(111): Field induced reorientation and contrast inversion
Morgenstern K, Nieminen J
10792 - 10798 Dipole-induced structure in aromatic-terminated self-assembled monolayers - A study by near edge x-ray absorption fine structure spectroscopy
Luk YY, Abbott NL, Crain JN, Himpsel FJ
10799 - 10806 Trends in the band structures of the group-I and -II oxides
Mikajlo EA, Dorsett HE, Ford MJ
10807 - 10814 Optical properties of passivated silicon nanoclusters: The role of synthesis
Draeger EW, Grossman JC, Williamson AJ, Galli G
10815 - 10827 Density-induced coupling effects on the dispersivity of a flexible chain particle
Van Dyke M, Haber S
10828 - 10836 Orientational and interaction induced dynamics in the isotropic phase of a liquid crystal: Polarization resolved ultrafast optical Kerr effect spectroscopy
Hunt NT, Meech SR
10837 - 10847 Prediction of membrane protein structures by replica-exchange Monte Carlo simulations: Case of two helices
Kokubo H, Okamoto Y
10848 - 10851 Nematic ordering in dilute solutions of rodlike polyelectrolytes
Potemkin II, Khokhlov AR
10852 - 10852 On the acceptance probability of replica-exchange Monte Carlo trials (vol 117, pg 6911, 2002)
Kofke DA
10853 - 10853 Investigating bonding in small silicon-carbon clusters: Exploration of the potential energy surfaces of Si3C4, Si4C3, and Si4C4 using ab initio molecular dynamics (vol 120, pg 4333, 2004)
Bertolus M, Finocchi F, Millie P