Journal of Chemical Physics

Journal of Chemical Physics, Vol.119, No.3 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (64 articles)

1285 - 1288	Variational calculation of many-body wave functions and energies from density functional theory Capelle K
1289 - 1299	Multilayer formulation of the multiconfiguration time-dependent Hartree theory Wang HB, Thoss M
1300 - 1306	Geometrical optimization for strictly localized structures Mo YR
1307 - 1312	Linear scaling for the local energy in quantum Monte Carlo Manten S, Luchow A
1313 - 1319	Reaction paths based on mean first-passage times Park S, Sener MK, Lu DY, Schulten K
1320 - 1328	Explicitly correlated divide-and-conquer-type electronic structure calculations based on two-electron reduced density matrices Janesko BG, Yaron D
1329 - 1342	Quantum instanton approximation for thermal rate constants of chemical reactions Miller WH, Zhao Y, Ceotto M, Yang S
1343 - 1349	Nuclear spin-spin coupling density functions and the Fermi hole Soncini A, Lazzeretti P
1350 - 1357	Assessment of density functional methods for nuclear magnetic resonance shielding calculations Magyarfalvi G, Pulay P
1358 - 1364	Quantum initial value representations using approximate Bohmian trajectories Bittner ER
1365 - 1372	Variational formulation for the electrostatic potential in dielectric continua Attard P
1373 - 1385	On the inversion of the 1 B-u and 2 A(g) electronic states in alpha,omega-diphenylpolyenes Catalan J
1386 - 1396	Intermolecular potential and the equation of state of solid C-60 Hasegawa M, Nishidate K, Katayama M, Inaoka T
1397 - 1411	Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections Krawczyk RP, Viel A, Manthe U, Domcke W
1412 - 1420	Calculation of electric properties using regular approximations to relativistic effects: The polarizabilities of RuO4, OsO4, and HsO(4) (Z=108) Filatov M, Cremer D
1421 - 1425	The bond-forming reaction between CF22+ and H2O/D2O: A computational and experimental study Lambert N, Kaltsoyannis N, Price SD
1426 - 1432	Characterization of the CCCl radical in the (X)over-tilde (2)A' state by Fourier-transform microwave spectroscopy and ab initio calculations Sumiyoshi Y, Ueno T, Endo Y
1433 - 1441	Study of He flow properties to test He dimer potentials Pedemonte L, Bracco G
1442 - 1450	Global geometry optimization of silicon clusters described by three empirical potentials Yoo S, Zeng XC
1451 - 1461	Amide I modes of tripeptides: Hessian matrix reconstruction and isotope effects Ham S, Cha S, Choi JH, Cho M
1462 - 1472	Time delay as a tool to identify the signatures of reactive resonance: F+HD and F+H-2 reactions Chao SD, Skodje RT
1473 - 1482	Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2, and NH3 Kar T, Scheiner S
1483 - 1488	Quantum Monte Carlo study of singlet-triplet transition in ethylene El Akramine O, Kollias AC, Lester WA
1489 - 1501	NO2: Global potential energy surfaces of the ground (1 (2)A(1)) and the first excited (1 B-2(2)) electronic states Kurkal V, Fleurat-Lessard P, Schinke R
1502 - 1509	Investigation of structural fluctuation of supercritical benzene by small-angle x-ray scattering Arai AA, Morita T, Nishikawa K
1510 - 1516	Self-consistent nonperturbative theory: Treatment of colloidal-type interactions Serrano-Illan J, Navascues G, Velasco E, Mederos L
1517 - 1532	Adiabatic change in the Smoluchowski equation: Orientational diffusion of polar particles Jones RB
1533 - 1546	Nucleation in confined ideal binary mixtures: The Renninger-Wilemski problem revisited Reguera D, Reiss H
1547 - 1558	Transport phenomena and microscopic structure in partially miscible binary fluids: A simulation study of the symmetrical Lennard-Jones mixture Das SK, Horbach J, Binder K
1559 - 1568	Reorganization energy of intermolecular electron transfer in solvents near isotropic/nematic transition Lilichenko M, Matyushov DV
1569 - 1578	Peptide structure determination by two-dimensional infrared spectroscopy in the presence of homogeneous and inhomogeneous broadening Bredenbeck J, Hamm P
1579 - 1585	Pressure dependence of the high-frequency light scattering susceptibility of ortho-terphenyl: A mode coupling analysis Patkowski A, Lopes MM, Fischer EW
1586 - 1589	The crystal structure of methane phase III Neumann MA, Press W, Noldeke C, Asmussen B, Prager M, Ibberson RM
1590 - 1600	Correlation function-based finite-difference time-domain method for simulating ultrashort pulse propagation. I. Formalism Gruetzmacher JA
1601 - 1610	Solution reaction path Hamiltonian based on reference interaction site model self-consistent field method: Application to Menshutkin-type reactions Ohmiya K, Kato S
1611 - 1622	Role of cyclic sets of transition dipoles in the pump-probe polarization anisotropy: Application to square symmetric molecules and perpendicular chromophore pairs Qian W, Jonas DM
1623 - 1633	Vibrational spectroscopy of HOD in liquid D2O. VI. Intramolecular and intermolecular vibrational energy flow Lawrence CP, Skinner JL
1634 - 1642	Forward-backward semiclassical dynamics for condensed phase time correlation functions Wright NJ, Makri N
1643 - 1649	Three-qubit nuclear magnetic resonance quantum information processing with a single-crystal solid Leskowitz GM, Ghaderi N, Olsen RA, Mueller LJ
1650 - 1660	Two-dimensional spectroscopy for a two-dimensional rotator coupled to a Gaussian-Markovian noise bath Suzuki Y, Tanimura Y
1661 - 1670	Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances Thompson JD, Cramer CJ, Truhlar DG
1671 - 1682	Microelastic properties of minimally adhesive surfaces: A comparative study of RTV11 (TM) and Intersleek elastomers (TM) Arce FT, Avci R, Beech IB, Cooksey KE, Wigglesworth-Cooksey B
1683 - 1693	Temperature effects during Ostwald ripening Madras G, McCoy BJ
1694 - 1700	Bilayer ice and alternate liquid phases of confined water Zangi R, Mark AE
1701 - 1709	Periodic trends in the bonding and vibrational coupling: Pyridine interacting with transition metals and noble metals studied by surface-enhanced Raman spectroscopy and density-functional theory Wu DY, Ren B, Xu X, Liu GK, Yang ZL, Tian ZQ
1710 - 1718	The thermal chemistry of saturated layers of acetylene and ethylene on Ni(100) studied by in situ synchrotron x-ray photoelectron spectroscopy Neubauer R, Whelan CM, Denecke R, Steinruck HP
1719 - 1730	Molecular transport in nanopores Bhatia SK, Nicholson D
1731 - 1740	Adsorption of apolar molecules at the water liquid-vapor interface: A Monte Carlo simulations study of the water-n-octane system Jedlovszky P, Varga I, Gilanyi T
1741 - 1749	Pore size distribution, survival probability, and relaxation time in random and ordered arrays of fibers Tomadakis MM, Robertson TJ
1750 - 1765	Surrogate Hamiltonian study of electronic relaxation in the femtosecond laser induced desorption of NO/NiO(100) Koch CP, Kluner T, Freund HJ, Kosloff R
1766 - 1776	Dynamic density functional theory for steady currents: Application to colloidal particles in narrow channels Penna F, Tarazona P
1777 - 1788	Origin of particle clustering in a simulated polymer nanocomposite and its impact on rheology Starr FW, Douglas JF, Glotzer SC
1789 - 1793	Distinguishing the H3 and T4 silicon adatom model on 6H-SiC(0001) root 3x root 3R30 degrees reconstruction by dynamic rocking beam approach Xie XN, Yakolev N, Loh KP
1794 - 1799	Clarification of oxygen bonding on diamond surfaces by low energy electron stimulated desorption and high resolution electron energy loss spectroscopy Laikhtman A, Lafosse A, Le Coat Y, Azria R, Hoffman A
1800 - 1807	High resolution photoemission study of CdSe and CdSe/ZnS core-shell nanocrystals Borchert H, Talapin DV, McGinley C, Adam S, Lobo A, de Castro ARB, Moller T, Weller H
1808 - 1812	A scaling function of nucleation barrier based on the diffuse interface theory Kusaka I
1813 - 1823	Polyelectrolyte solutions with added salt: A simulation study Liu S, Ghosh K, Muthukumar M
1824 - 1837	Density functional study of the insertion mechanism for ethylene-styrene copolymerization with constrained geometry catalysts Yang SH, Jo WH, Noh SK
1838 - 1842	Temperature dependence of local segmental motion in polystyrene and its variation with molecular weight Roland CM, Casalini R
1843 - 1854	Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations Jang SS, Cagin T, Goddard WA
1855 - 1865	Where the linearized Poisson-Boltzmann cell model fails: Spurious phase separation in charged colloidal suspensions Tamashiro MN, Schiessel H
1866 - 1873	A many-body model to study proteins. I. Applications to MLnm+ complexes, Mm+=Li+, Na+, K+, Mg2+, Ca2+, and Zn2+, L=H2O, CH3OH, HCONH2, n=1-6, and to small hydrogen bonded systems Masella M, Cuniasse P
1874 - 1878	A many-body model to study proteins. II. Incidence of many-body polarization effects on the interaction of the calmodulin protein with four Ca2+ dications and with a target enzyme peptide Cuniasse P, Masella M
1879 - 1884	Inelastic x-ray scattering from stretch-oriented polyethylene Mermet A, David L, Lorenzen M, Krisch M