Journal of Chemical Physics

Journal of Chemical Physics, Vol.117, No.4 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (60 articles)

1405 - 1408	Activated cation motions in zeolites Maurin G, Devautour S, Henn F, Giuntini JC, Senet P
1409 - 1415	Gradient symplectic algorithms for solving the Schrodinger equation with time-dependent potentials Chin SA, Chen CR
1416 - 1433	Classical polarizable force fields parametrized from ab initio calculations Tabacchi G, Mundy CJ, Hutter J, Parrinello M
1434 - 1440	Benchmark quantum Monte Carlo calculations Grossman JC
1441 - 1449	Assessment of the Handy-Cohen optimized exchange density functional for organic reactions Baker J, Pulay P
1450 - 1456	Positron and positronium chemistry by quantum Monte Carlo. VI. The ground state of LiPs, NaPs, e(+)Be, and e(+)Mg Mella M, Casalegno M, Morosi G
1457 - 1469	Molecular integrals evaluated over contracted Gaussian functions by using auxiliary contracted hyper-Gaussian functions Honda H, Yamaki T, Obara S
1470 - 1478	Density functional generalized gradient calculations using Slater basis sets Cohen AJ, Handy NC
1479 - 1481	Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4 -> H-2+CH3 in an extended temperature interval Pu JZ, Truhlar DG
1482 - 1496	On slow manifolds of chemically reactive systems Singh S, Powers JM, Paolucci S
1497 - 1506	Collision induced fragmentation of small ionic argon clusters Barat M, Brenot JC, Fayeton JA, Picard YJ
1507 - 1510	Using Lambda-doublet ratios to understand collision geometry in direct bimolecular reactions Wojcik MD, Fletcher TR
1511 - 1516	The permanent electric dipole moments of iron monocarbide, FeC Steimle TC, Virgo WL, Hostutler DA
1517 - 1521	Decay processes of the C-2 (2)Pi(1/2u) states of Ar-2(+), Kr-2(+), and Xe-2(+) Yoshii H, Hayaishi T, Onuma T, Aoto T, Morioka Y, Ito K
1522 - 1528	Infrared spectra of C2H4-HCl complex Carcabal P, Seurre N, Chevalier M, Broquier M, Brenner V
1529 - 1535	The ab initio potential energy surface and vibrational-rotational energy levels of X-2 Sigma(+) MgOH Koput J, Carter S, Peterson KA, Theodorakopoulos G
1536 - 1543	A theoretical study of ozone isotopic effects using a modified ab initio potential energy surface Gao YQ, Chen WC, Marcus RA
1544 - 1566	The formation of dimers and trimers in free jet He-4 cryogenic expansions Bruch LW, Schollkopf W, Toennies JP
1567 - 1574	Singlet-triplet conversion induced by external magnetic field in gaseous oxalylfluoride excited to different single rotational levels of the (A)over-tilde(1)A(u) state. I. Excitation to the SRLs of the 8(1) vibronic level Makarov VI
1575 - 1588	Polyatomic molecules in strong laser fields: Nonadiabatic multielectron dynamics Lezius M, Blanchet V, Ivanov MY, Stolow A
1589 - 1594	Photoelectron spectroscopy of pyrazine anion clusters Song JK, Lee NK, Kim SK
1595 - 1603	Quantum hydrodynamic model for the enhanced moments of inertia of molecules in helium nanodroplets: Application to SF6 Lehmann KK, Callegari C
1604 - 1613	A quantum dynamics study of H-2+OH -> H2O+H employing the Wu-Schatz-Lendvay-Fang-Harding potential function and a four-atom implementation of the real wave packet method Goldfield EM, Gray SK
1614 - 1620	Infrared vibronic absorption spectrum and spin-orbit calculations of the upper spin-orbit component of the Au-3 ground state Guo R, Balasubramanian K, Wang XF, Andrews L
1621 - 1632	Ab Initio and density functional theory study of the interaction in formamide and thioformamide dimers and trimers Cabaleiro-Lago EM, Otero JR
1633 - 1640	Experimental and theoretical studies on vacuum ultraviolet absorption cross sections and photodissociation of CH3OH, CH3OD, CD3OH, and CD3OD Cheng BM, Bahou M, Chen WC, Yui CH, Lee YP, Lee LC
1641 - 1648	Algebraic effective resonance Hamiltonian approach to highly excited SO2((X)over-tilde(1)A(1)): Effect of bending excitation on local-mode bifurcation Sako T, Yamanouchi K, Iachello F
1649 - 1659	Electronic excited states of conjugated cyclic ketones and thioketones: A theoretical study Serrano-Andres L, Pou-Amerigo R, Fulscher MP, Borin AC
1660 - 1672	Quantum-mechanical calculations on termolecular association reactions XY+Z+M -> XYZ+M: Application to ozone formation Charlo D, Clary DC
1673 - 1676	Raman spectroscopic study of glassy water in dilute lithium chloride aqueous solution vitrified under pressure Suzuki Y, Mishima O
1677 - 1681	Determination of transition rate constants of trans-cis isomerization in a poly(malonic ester) containing disperse red 1 Shin HD, Joo WJ, Oh CH, Kim PS, Han YK
1682 - 1685	Infrared study of anomalous volume behavior of water-benzene mixtures in the vicinity of the critical region Furutaka S, Ikawa S
1686 - 1691	Stripe patterns in frustrated spin systems Mu Y, Ma YQ
1692 - 1699	Ab initio calculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in water Malaspina T, Coutinho K, Canuto S
1700 - 1707	C-13 nuclear Overhauser polarization nuclear magnetic resonance in rotating solids: Replacement of cross polarization in uniformly C-13 labeled molecules with methyl groups Takegoshi K, Terao T
1708 - 1713	Temperature dependence of vibrational relaxation in liquid H2O Lock AJ, Bakker HJ
1714 - 1722	Localized relaxation in a glass and the minimum in its orientational polarization contribution Johari GP, Power G, Vij JK
1723 - 1728	Charge-enhanced C-H - O interactions of a self-assembled triple helical spine probed by high-pressure Chang HC, Lee KM, Jiang JC, Lin MS, Chen JS, Lin IJB, Lin SH
1729 - 1734	On the behavior of the ideal lines of thermodynamic functions Sarkisov GN
1735 - 1749	Vibrational energy relaxation of polyatomic molecules in liquids: The solvent's perspective Deng YQ, Stratt RM
1750 - 1758	Nonlinear harmonic components of the electric polarization of symmetric-top molecules Dejardin JL
1759 - 1767	Electric field effects on fluorescence quenching due to electron transfer. II. Linked donor-acceptor systems Hilczer M, Tachiya M
1768 - 1774	Fluid variational theory for pressure dissociation in dense hydrogen: Multicomponent reference system and nonadditivity effects Juranek H, Redmer R, Rosenfeld Y
1775 - 1785	A model for mechanochemical transformations: Applications to molecular hardness, instabilities, and shock initiation of reaction Luty T, Ordon P, Eckhardt CJ
1786 - 1796	A new approach for studying nucleation phenomena using molecular simulations: Application to CO2 hydrate clathrates Radhakrishnan R, Trout BL
1797 - 1803	A helium atom scattering study of the H/NiAl(110) adsorption system Farias D, Patting M, Rieder KH
1804 - 1811	Molecular simulation study of nanoscale friction for alkyl monolayers on Si(111) Zhang LZ, Jiang SY
1812 - 1816	A molecular dynamics simulation study of the dimethyl sulfoxide liquid-vapor interface Senapati S
1817 - 1826	Theoretical and experimental study of the intermediate SmCFI2() and the SmCFI1() phases in antiferroelectric liquid crystals Cepic M, Gorecka E, Pociecha D, Zeks B, Nguyen HT
1827 - 1832	From single molecules to aggregates to gels in dilute solution: Self-organization of nanoscale rodlike molecules Perahia D, Traiphol R, Bunz UHF
1833 - 1842	Effect of vacancies on the charge-transfer energy in the anthracene crystal Tsiaousis D, Munn RW
1843 - 1850	Thermodynamic properties of the Si-SiO2 system Capron N, Boureau G, Pasturel A, Hafner J
1851 - 1868	Heterogeneous nucleation on mesoscopic wettable particles: A hybrid thermodynamic/density-functional theory Bykov TV, Zeng XC
1869 - 1877	Gaussian effective interaction between flexible dendrimers of fourth generation: A theoretical and experimental study Likos CN, Rosenfeldt S, Dingenouts N, Ballauff M, Lindner P, Werner N, Vogtle F
1878 - 1885	Undulational instabilities of the columnar phase of diblock copolymers Pereira GG
1886 - 1892	Quench-jump sequence in phase separation in polymer blends Fialkowski M, Holyst R
1893 - 1907	Polymer induced depletion potentials in polymer-colloid mixtures Louis AA, Bolhuis PG, Meijer EJ, Hansen JP
1908 - 1914	Electron correlation corrected static polarizabilities of polymers with linear and cyclic conjugated elementary cells Otto P, Martinez A, Czaja A, Ladik J
1915 - 1926	Density functional study of surface forces in athermal polymer solutions with additive hard sphere interactions: Solvent effects, capillary condensation, and capillary-induced surface transitions Forsman J, Woodward CE, Freasier BC
1927 - 1927	Efficient multiple-time-step integrators with distance-based force splitting for particle-mesh-Ewald molecular dynamics simulations (vol 116, pg 5971, 2002) Qian X, Schlick T