Journal of Chemical Physics

Journal of Chemical Physics, Vol.116, No.5 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (63 articles)

1753 - 1756	Atomic force microscopy observation of insulated molecular wire formed by conducting polymer and molecular nanotube Shimomura T, Akai T, Abe T, Ito K
1757 - 1759	Fluid solid equilibrium for two dimensional tangent hard disk chains from Wertheim's perturbation theory McBride C, Vega C
1760 - 1772	Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials Chong DP, Gritsenko OV, Baerends EJ
1773 - 1782	Analytic gradients for the coupled-cluster singles, doubles, and triples (CCSDT) model Gauss J, Stanton JF
1783 - 1787	The wormhole move: A new algorithm for polymer simulations Houdayer J
1788 - 1799	Density and binding forces in diatomics Rico JF, Lopez R, Ema I, Ramirez G
1800 - 1810	Polarized atomic orbitals for linear scaling methods Berghold G, Parrinello M, Hutter J
1811 - 1824	Structure of the exact wave function. IV. Excited states from exponential ansatz and comparative calculations by the iterative configuration interaction and extended coupled cluster theories Nakatsuji H
1825 - 1833	Volume-elements of integration: A geometric algebra approach Pesonen J, Halonen L
1834 - 1838	An efficient algorithm for metric correction forces in simulations of linear polymers with constrained bond lengths Pasquali M, Morse DC
1839 - 1849	One-electron pseudopotential calculations of excited states of LiAr, NaAr, and KAr Rhouma MBE, Berriche H, Lakhdar ZB, Spiegelman F
1850 - 1857	Accurate dissociation energies of O-H center dot center dot center dot O hydrogen-bonded 1-naphthol center dot solvent complexes Wickleder C, Henseler D, Leutwyler S
1858 - 1861	Chemical reaction of sympathetically laser-cooled molecular ions Baba T, Waki I
1862 - 1868	Ionization potentials and radii of neutral and ionized species of elements 107 (bohrium) and 108 (hassium) from extended multiconfiguration Dirac-Fock calculations Johnson E, Fricke B, Jacob T, Dong CZ, Fritzsche S, Pershina V
1869 - 1876	Photodissociation and intramolecular dynamics of vibrationally excited CHF2Cl Li LB, Dorfman G, Melchior A, Rosenwaks S, Bar I
1877 - 1891	X-ray four-wave mixing in molecules Tanaka S, Mukamel S
1892 - 1910	Theoretical mechanistic study on the ion-molecule reactions of CCN+/CNC+ with H2O and HCO+/HOC+ with HCN/HNC Tao YG, Ding YH, Liu JJ, Li ZS, Huang XR, Sun CC
1911 - 1919	Sensitivity of Pt x-ray absorption near edge structure to the morphology of small Pt clusters Ankudinov AL, Rehr JJ, Low JJ, Bare SR
1920 - 1929	Nonexistent electron affinity of OCS and the stabilization of carbonyl sulfide anions by gas phase hydration Surber E, Ananthavel SP, Sanov A
1930 - 1933	Can optical spectroscopy directly elucidate the ground state of C-20? Castro A, Marques MAL, Alonso JA, Bertsch GF, Yabana K, Rubio A
1934 - 1943	Outer- and inner-valence ionization spectra of NH3, PH3, and AsH3: symmetry-adapted cluster configuration interaction general-R study Ishida M, Ehara M, Nakatsuji H
1944 - 1953	Molecular dynamics simulation of the I-2(X)center dot center dot center dot Ar isomers population in a free-jet expansion: Thermodynamics versus kinetic control Bastida A, Zuniga J, Requena A, Miguel B, Beswick JA, Vigue J, Halberstadt N
1954 - 1964	Photodissociation of O-2 in the Herzberg continuum. I. Ab initio calculation of potential energy curves and properties van Vroonhoven MCGN, Groenenboom GC
1965 - 1975	Photodissociation of O-2 in the Herzberg continuum. II. Calculation of fragment polarization and angular distribution van Vroonhoven MCGN, Groenenboom GC
1976 - 1978	Homogeneous nucleation of n-pentanol measured in an expansion cloud chamber Schmitt JL, Doster GJ
1979 - 1986	Molecular hydrodynamic theory of nonresonant Raman spectra in liquids: Third-order spectra Denny RA, Reichman DR
1987 - 1994	Molecular hydrodynamic theory of nonresonant Raman spectra in liquids: Fifth-order spectra Denny RA, Reichman DR
1995 - 2003	Hydrogen bonding in supercritical methanol studied by infrared spectroscopy Bulgarevich DS, Otake K, Sako T, Sugeta T, Takebayashi Y, Kamizawa C, Shintani D, Negishi A, Tsurumi C
2004 - 2010	Local density augmentation in attractive supercritical solutions. III. How important is the solute-solvent interaction range? Egorov SA
2011 - 2015	Anisotropic valence -> core x-ray fluorescence from a [Rh(en)(3)][Mn(N)(CN)(5)]center dot H2O single crystal: Experimental results and density functional calculations Bergmann U, Bendix J, Glatzel P, Gray HB, Cramer SP
2016 - 2042	Diffractive optics-based six-wave mixing: Heterodyne detection of the full chi((5)) tensor of liquid CS2 Kubarych KJ, Milne CJ, Lin S, Astinov V, Miller RJD
2043 - 2046	The entropy loss on supercooling a liquid and anharmonic contributions Johari GP
2047 - 2057	Chemical reactivity and phase behavior of NH4Cl by molecular dynamics simulations. I. Solid-solid and solid-fluid equilibria Guillot B, Guissani Y
2058 - 2066	Chemical reactivity and phase behavior of NH4Cl by molecular dynamics simulations. II. The liquid-vapor coexistence curve Guissani Y, Guillot B
2067 - 2074	Algebraic perturbation theory for dipolar fluid mixtures in a weak external field: Application for isomerization equilibria Kronome G, Szalai I, Liszi J
2075 - 2084	Understanding third-order dipolar effects in solution nuclear magnetic resonance: Hahn echo decays and intermolecular triple-quantum coherences Warren WS, Huang SY, Ahn S, Lin YY
2085 - 2097	Transport equations for concentrated electrolyte solutions: Reference frame, mutual diffusion Dufreche JF, Bernard O, Turq P
2098 - 2106	Stochastic model of reaction rate oscillations in the CO oxidation on nm-sized palladium particles Peskov NV, Slinko MM, Jaeger NI
2107 - 2115	High-resolution ellipsometric study of an n-alkane film, dotriacontane, adsorbed on a SiO2 surface Volkmann UG, Pino M, Altamirano LA, Taub H, Hansen FY
2116 - 2120	Nucleated deliquescence of salt Cantrell W, McCrory C, Ewing GE
2121 - 2124	Ab initio study of pressure effect on elastic properties of crystalline Au Tsuchiya T, Kawamura K
2125 - 2137	Monte Carlo study of the nucleation process during zeolite synthesis Wu MG, Deem MW
2138 - 2148	Effect of confinement by porous materials on chemical reaction kinetics Turner CH, Brennan JK, Johnson JK, Gubbins KE
2149 - 2165	Mechanisms of molecular electronic rectification through electronic levels with strong vibrational coupling Kuznetsov AM, Ulstrup J
2166 - 2174	In situ Raman study of C-60 polymerization at high pressure high temperature conditions Talyzin AV, Dubrovinsky LS, Le Bihan T, Jansson U
2175 - 2183	Orientational preference and influence of rotation on methane mobility in one-dimensional channels Bhide SY, Yashonath S
2184 - 2193	Reorientational and translational dynamics of benzene in zeolite NaY as studied by one- and two-dimensional exchange spectroscopy and static-field-gradient nuclear magnetic resonance Geil B, Isfort O, Boddenberg B, Favre DE, Chmelka BF, Fujara F
2194 - 2200	Electro-osmosis in a nanometer-scale channel studied by atomistic simulation Freund JB
2201 - 2212	Entropy driven phase transitions in colloid-polymer suspensions: Tests of depletion theories Ramakrishnan S, Fuchs M, Schweizer KS, Zukoski CF
2213 - 2218	Phase transitions in a nematic binary mixture Rauch AC, Garg S, Jacobs DT
2219 - 2228	Investigating a link between all-atom model simulation and the Ising-based theory on the helix-coil transition: Equilibrium statistical mechanics Takano M, Nagayama K, Suyama A
2229 - 2240	Small angle neutron scattering studies of a polybutadiene/polystyrene blend with small additions of ortho-dichloro-benzene for varying temperatures and pressures. I. Mean field to 3D-Ising crossover behavior Schwahn D, Frielinghaus H, Willner L
2241 - 2250	Small angle neutron scattering studies of a polybutadiene/polystyrene blend with small additions of ortho-dichloro-benzene for varying temperatures and pressures. II. Phase boundaries and Flory-Huggins parameter Frielinghaus H, Schwahn D, Willner L, Freed KF
2251 - 2260	Monte Carlo simulations of charged platelet systems Leger D, Levesque D
2261 - 2268	Lattice models of protein folding permitting disordered native states Crippen GM, Chhajer M
2269 - 2276	Residue packing in proteins: Uniform distribution on a coarse-grained scale Bagci Z, Jernigan RL, Bahar I
2277 - 2283	Monte Carlo simulation of the crystallization and annealing of a freestanding thin film of n-tetracontane Xu GQ, Mattice WL
2284 - 2288	Qualitative and quantitative descriptions on the localized electronic structure in single-walled carbon nanotubes Zhou G, Duan WH, Gu BL, Kawazoe Y
2289 - 2300	Nucleation in binary polymer blends: A self-consistent field study Wood SM, Wang ZG
2301 - 2309	Molecular simulation of crystal growth in n-eicosane Waheed N, Lavine MS, Rutledge GC
2310 - 2322	Chain statistics and the changes in the entropy and heat capacity during melt polymerization Wang J, Johari GP
2323 - 2329	The distance fluctuation criterion for melting: Comparison of square-well and Morse potential models for clusters and homopolymers Zhou YQ, Karplus M, Ball KD, Berry RS
2330 - 2330	A theorem for inhomogeneous systems: The generalization of the nucleation theorem (vol 115, pg 1853, 2001) Bowles RK, Reguera D, Djikaev Y, Reiss H