Journal of Chemical Physics

Journal of Chemical Physics, Vol.114, No.13 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (57 articles)

5465 - 5467	Flattening of organic molecules under pressure Zhuravlev KK, McCluskey MD
5468 - 5471	The heat capacity of the restricted primitive model electrolyte Luijten E, Fisher ME, Panagiotopoulos AZ
5472 - 5481	Calculation of heat capacities and entropies of metal halides with quantum chemical methods Jug K, Janetzko F, Koster AM
5482 - 5490	Effect of correlating core orbitals in calculations of nuclear spin-spin couplings Lantto P, Vaara J
5491 - 5496	Scaled higher-order correlation energies: In pursuit of the complete basis set full configuration interaction limit Csaszar AG, Leininger ML
5497 - 5503	A new parametrization of exchange-correlation generalized gradient approximation functionals Boese AD, Handy NC
5504 - 5508	New theoretical insight into the thermal cis-trans isomerization of azo compounds: Protonation lowers the activation barrier Sokalski WA, Gora RW, Bartkowiak W, Kobylinski P, Sworakowski J, Chyla A, Leszczynski J
5509 - 5513	Excess energies of n- and i-octane molecular clusters Vehkamaki H, Ford IJ
5514 - 5519	Magic numbers in copper-doped aluminum cluster anions Thomas OC, Zheng WJ, Bowen KH
5520 - 5530	The structure of a weakly bound ionic trimer: Calculations for the (He2H-)-He-4 complex Gianturco FA, Paesani F, Baccarelli I, Delgado-Barrio G, Gonzalez-Lezana T, Miret-Artes S, Villarreal P, Bendazzoli GB, Evangelisti S
5531 - 5536	Computation of large systems with an economic basis set: Ab initio calculations of silicon oxide clusters Zhang RQ, Chu TS, Lee ST
5537 - 5544	Quantum interference and asymptotic interactions in the photodissociation of SH: Total cross section and branching ratios Lee S, Sun H, Kim B, Freed KF
5545 - 5551	An interatomic potential for mercury dimer Munro LJ, Johnson JK, Jordan KD
5552 - 5561	Hydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters Rincon L, Almeida R, Garcia-Aldea D, Riega HDY
5562 - 5567	Unexpected stability of [Cu center dot Ar](2+), [Ag center dot Ar](2+), [Au center dot Ar](2+), and their larger clusters Walker NR, Wright RR, Barran PE, Cox H, Stace AJ
5568 - 5576	One-photon mass-analyzed threshold ionization spectroscopy of 1-and 2-iodopropanes in vacuum ultraviolet Park ST, Kim SK, Kim MS
5577 - 5587	The NO(X-2 Pi)-Ne complex. I. IR-REMPI double resonance spectroscopy Kim Y, Fleniken J, Meyer H
5588 - 5597	The NO(X-2 Pi)-Ne complex. II. Investigation of the lower bound states based on new potential energy surfaces Alexander MH, Soldan P, Wright TG, Kim YS, Meyer H, Dagdigian PJ, Lee EPF
5598 - 5606	Ionization and fragmentation dynamics of benzene in intense laser fields by tandem mass spectroscopy Itakura R, Watanabe J, Hishikawa A, Yamanouchi K
5607 - 5613	Microscopic theory of hyper-Rayleigh scattering for molecular crystals Munn RW
5614 - 5620	Electronic coupling between Watson-Crick pairs for hole transfer and transport in desoxyribonucleic acid Voityuk AA, Jortner J, Bixon M, Rosch N
5621 - 5630	New insights into the fragility dilemma in liquids Huang DH, McKenna GB
5631 - 5636	Spectral line shapes of single molecules beyond the sudden jump model Plakhotnik T
5637 - 5641	Functional integral formulations for classical fluids Woo HJ, Song XY
5642 - 5653	Unconventional diffusion behaviors of intermolecular multiple-quantum coherences in nuclear magnetic resonance Chen Z, Zhong JH
5654 - 5662	Structure and phase behavior of square-well dimer fluids Taylor MP, Luettmer-Strathmann J, Lipson JEG
5663 - 5673	A mixed quantum-classical molecular dynamics study of vibrational relaxation of a molecule in solution Terashima T, Shiga M, Okazaki S
5674 - 5681	Comparison between integral equation method and molecular dynamics simulation for three-body forces: Application to supercritical argon Bomont JM, Bretonnet JL, van der Hoef MA
5682 - 5690	Integral encounter theories of the multistage reactions. III. Reversible intramolecular energy transfer Ivanov KL, Lukzen NN, Doktorov AB, Burshtein AI
5691 - 5701	Polarizable dielectric model of solvation with inclusion of charge penetration effects Cossi M, Rega N, Scalmani G, Barone V
5702 - 5706	Surface properties of diluted aqueous solutions of solutes containing isopropyl hydrophobic group Glinski J, Chavepeyer G, Platten JK
5707 - 5728	Heteronuclear H-1-C-13 multiple-spin correlation in solid-state nuclear magnetic resonance: Combining rotational-echo double-resonance recoupling and multiple-quantum spectroscopy Saalwachter K, Spiess HW
5729 - 5734	Manipulation of phase and amplitude modulation of spin magnetization in magic angle spinning nuclear magnetic resonance in the presence of molecular diffusion Liu Y, Leu G, Singer S, Cory DG, Sen PN
5735 - 5744	Self-consistent corrections to the equation of state and chemical potentials of hard chain fluid mixtures Omelyan IP, Ben-Amotz D
5745 - 5754	Stability of doubly occupied N-2 clathrate hydrates investigated by molecular dynamics simulations van Klaveren EP, Michels JPJ, Schouten JA, Klug DD, Tse JS
5755 - 5764	Electron stimulated desorption of H- from thin films of thymine and uracil du Penhoat MAH, Huels MA, Cloutier P, Jay-Gerin JP, Sanche L
5765 - 5773	Symmetry and site selectivity in molecular chemisorption: Benzene on Ni{111} Yamagishi S, Jenkins SJ, King DA
5774 - 5780	The surface-ordered phase of n-nonadecane: A molecular dynamics simulation Li HZ, Yamamoto T
5781 - 5791	Solvation dynamics of nile blue in ethanol confined in porous sol-gel glasses Baumann R, Ferrante C, Deeg FW, Brauchle C
5792 - 5795	A density functional theory study of the reaction of C+O, C+N, and C+H on close packed metal surfaces Michaelides A, Hu P
5796 - 5801	The effect of potential truncation on the gas-liquid surface tension of planar interfaces and droplets Napari I, Laaksonen A
5802 - 5815	Slow beta process in simple organic glass formers studied by one- and two-dimensional H-2 nuclear magnetic resonance. I Vogel M, Rossler E
5816 - 5831	Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles Christensen A, Carter EA
5832 - 5841	Optical spectroscopy of CrCl63- doped Cs2NaScCl6: Broadband near-infrared luminescence and Jahn-Teller effect Wenger OS, Gudel HU
5842 - 5852	Molecular dynamics simulation of the liquid-vapor interface of dipolar fluids under different electrostatic boundary conditions Mecke M, Fischer J, Winkelmann J
5853 - 5862	A Monte Carlo test of the Fisher-Nakanishi-Scaling theory for the capillary condensation critical point Dillmann O, Janke W, Muller M, Binder K
5863 - 5870	Franck-Condon spectra and electron-libration coupling in para-polyphenyls Karabunarliev S, Bittner ER, Baumgarten M
5871 - 5887	Topologies to geometries in protein folding: Hierarchical and nonhierarchical scenarios Fernandez A, Colubri A, Berry RS
5888 - 5896	Writhing geometry at finite temperature: Random walks and geometric phases for stiff polymers Maggs AC
5897 - 5904	An improved decoupled model for spin relaxation in 4-n-alkyloxy-4 '-cyanobiphenyls Dong RY
5905 - 5916	Complexation of a polyelectrolyte with oppositely charged spherical macroions: Giant inversion of charge Nguyen TT, Shklovskii BI
5917 - 5922	MP2 correlation effects upon the electronic and vibrational properties of polyyne Poulsen TD, Mikkelsen KV, Fripiat JG, Jacquemin D, Champagne B
5923 - 5936	Shear-induced diffusion and rheology of noncolloidal suspensions: Time scales and particle displacements Breedveld V, van den Ende D, Jongschaap R, Mellema J
5937 - 5948	Monte Carlo simulation for the adsorption of diblock copolymers. I. In nonselective solvent Chen T, Liu HK, Hu Y
5949 - 5955	Dynamic linear Poisson-Boltzmann theory Campbell VS, Grayce CJ
5956 - 5957	Mechanism for the high reactivity of CO oxidation on a ruthenium-oxide Liu ZP, Hu P, Alavi A
5958 - 5958	Comparative dynamics of Cl(P-2) and O(P-3) interactions with a hydrocarbon surface (vol 112, pg 5975, 2000) Garton DJ, Minton TK, Alagia M, Balucani N, Casavecchia P, Volpi GG