Journal of Chemical Physics

Journal of Chemical Physics, Vol.115, No.6 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (56 articles)

2373 - 2376	Orbital free ab initio molecular dynamics study of liquid Al near melting Gonzalez DJ, Gonzalez LE, Lopez JM, Stott MJ
2377 - 2388	Construction scheme for regularized diabatic states Koppel H, Gronki J, Mahapatra S
2389 - 2392	Benchmark calculations of electron affinities of the alkali atoms sodium to eka-francium (element 119) Landau A, Eliav E, Ishikawa Y, Kaldor U
2393 - 2400	The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach Poulsen TD, Kongsted J, Osted A, Ogilby PR, Mikkelsen KV
2401 - 2415	Direct-product formalism for calculating magnetic resonance signals in many-body systems of interacting spins Nevzorov AA, Freed JH
2416 - 2429	A many-body analysis of the effects of the matrix protons and their diffusional motion on electron spin resonance line shapes and electron spin echoes Nevzorov AA, Freed JH
2430 - 2438	Chemical reaction dynamics with stochastic potentials below the high-friction limit Shepherd TD, Hernandez R
2439 - 2448	Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules Sinnokrot MO, Sherrill CD
2449 - 2455	Ring opening dissociation of d(6)-benzene Tsai ST, Huang CL, Lee YT, Ni CK
2456 - 2464	Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bonding Faegri K, Saue T
2465 - 2475	Structure of the exact wave function. III. Exponential ansatz Nakatsuji H
2476 - 2482	A converged calculation of the energy barrier to internal rotation in the ethylene-sulfur dioxide dimer Resende SM, De Almeida WB, van Duijneveldt-van de Rijdt JGCM, van Duijneveldt FB
2483 - 2491	Two-photon spectroscopy of autoionizing states of ammonia Raptis CA, Pratt ST
2492 - 2498	Vacuum-ultraviolet mass-analyzed threshold ionization spectra of iodobutane isomers: Conformer-specific ionization and ion-core dissociation followed by ionization Park ST, Kim SK, Kim MS
2499 - 2509	Extracting the CH chromophore vibrational dynamics of CHBrClF directly from spectra: Unexpected constants of the motion and symmetries Jung C, Ziemniak E, Taylor HS
2510 - 2518	Competition between agostic WCH2+ and HWCH+: A joint experimental and theoretical study Simon A, Lemaire J, Boissel P, Maitre P
2519 - 2529	Separation of enantiomers by ultraviolet laser pulses in H2POSH: pi pulses versus adiabatic transitions Gonzalez L, Kroner D, Sola IR
2530 - 2539	Ab initio, variational transition state theory and quasiclassical trajectory study on the lowest (2)A ' potential energy surface involved in the N(D-2)+O-2(X (3)Sigma(-)(g))-> O(P-3) plus NO(X (2)Pi) atmospheric reaction Gonzalez M, Miquel I, Sayos R
2540 - 2549	Ab initio ground potential energy surface ((3)A(')) for the O(P-3)+N2O reaction and kinetics study Gonzalez M, Valero R, Sayos R
2550 - 2559	Computation of the methane-water potential energy hypersurface via ab initio methods Cao ZT, Tester JW, Trout BL
2560 - 2565	State-to-state dynamics of the H+c-C6H12 -> H-2(v ',j ')+c-C6H11 reaction Srivastava A, Picconatto CA, Valentini JJ
2566 - 2575	Photodissociation of NeBr2(B) below and above the dissociation limit of Br-2(B) Roncero O, Campos-Martinez J, Hernandez MI, Delgado-Barrio G, Villarreal P, Rubayo-Soneira J
2576 - 2581	Heats of formation and ionization energies of NHx, x=0-3 Dixon DA, Feller D, Peterson KA
2582 - 2589	High-resolution energy-selected study of the reaction NH3+-> NH2++H: Accurate thermochemistry for the NH2/NH2+ and NH3/NH3+ systems Song Y, Qian XM, Lau KC, Ng CY, Liu JB, Chen WW
2590 - 2602	The hyperfine structure in the electronic A E-2 '<- X E-2 ' system of the pseudorotating lithium trimer Meyer W, Keil M, Kudell A, Baig MA, Zhu J, Demtroder W
2603 - 2613	Angle-resolved electron energy loss spectroscopy of valence-shell and Si 2p pre-edge excitation of SiF4: Bethe surface and absolute generalized oscillator strength measurement Fan XW, Leung KT
2614 - 2620	Structure and vibrational dynamics of the strongly hydrogen-bonded model peptide: N-methyl acetamide Kearley GJ, Johnson MR, Plazanet M, Suard E
2621 - 2628	Study of phase changes of the water octamer using parallel tempering and multihistogram methods Nigra P, Carignano MA, Kais S
2629 - 2633	Ab initio potentials and the equation of state of condensed helium at high pressure Chang SY, Boninsegni M
2634 - 2640	The generic van der Waals equation of state and self-diffusion coefficients of liquids Rah K, Eu BC
2641 - 2651	From binary and ternary to multicomponent nucleation: Atmospheric aerosol formation Gorbunov B
2652 - 2663	Reversible electron transfer in photochemistry and electrochemistry Burshtein AI, Neufeld AA, Ivanov KL
2664 - 2675	IR spectroscopy of aqueous alkali halide solutions: Pure salt-solvated water spectra and hydration numbers Max JJ, Chapados C
2676 - 2680	Observation of heterogeneity in the nanosecond dynamics of a liquid Yang M, Richert R
2681 - 2694	Inelastic effects in electron tunneling through water layers Galperin M, Nitzan A
2695 - 2701	Vibrational self-consistent field approach to anharmonic spectroscopy of molecules in solids: Application to iodine in argon matrix Bihary Z, Gerber RB, Apkarian VA
2702 - 2708	Liquid-gas phase behavior of an argon-like fluid modelled by the hard-core two-Yukawa potential Pini D, Stell G, Wilding NB
2709 - 2720	Photoluminescence of poly(p-phenylenevinylene)-silica nanocomposites: Evidence for dual emission by Franck-Condon analysis Ho PKH, Kim JS, Tessler N, Friend RH
2721 - 2729	Self-assembly of ink molecules in dip-pen nanolithography: A diffusion model Jang JY, Hong SH, Schatz GC, Ratner MA
2730 - 2736	Phase transformations of nanometer size carbon particles in shocked hydrocarbons and explosives Viecelli JA, Bastea S, Glosli JN, Ree FH
2737 - 2742	Green's function embedding approach to quantum conductivity of single wall carbon nanotubes Andriotis AN, Menon M
2743 - 2756	Theory of ultrafast photoinduced heterogeneous electron transfer: Decay of vibrational coherence into a finite electronic-vibrational quasicontinuum Ramakrishna S, Willig F, May V
2757 - 2767	Low-energy dynamics of CO and NO chemisorbed on Rh(111) Witte G
2768 - 2775	Ethylene adsorption on Ge(100)-(2x1): A combined angle-resolved photoemission and thermal desorption spectroscopy study Fink A, Huber R, Widdra W
2776 - 2785	The effect of bond length on the structure of dense bead-spring polymer melts Abrams CF, Kremer K
2786 - 2793	Double-diamond phase in amphiphilic systems confined between parallel walls Babin V, Ciach A
2794 - 2804	Autophobic dewetting of homopolymer on a brush and entropic attraction between opposing brushes in a homopolymer matrix Matsen MW, Gardiner JM
2805 - 2817	A square-well model for the structural and thermodynamic properties of simple colloidal systems Acedo L, Santos A
2818 - 2826	Chain stretching effect on the morphology and kinetics of microphase separation of diblock copolymer under simple shear flow Luo KF, Yang YL
2827 - 2830	Molecular dynamics studies of the effects of branching characteristics on the crystalline structure of polyethylene Doran M, Choi P
2831 - 2840	Structure and properties of polymethylene melt surfaces from molecular dynamics simulations Chang J, Han J, Yang L, Jaffe RL, Yoon DY
2841 - 2845	Rate-determining moves in protein folding Dimitrievski K, Kasemo B, Zhdanov VP
2846 - 2859	Uncrossability constraints in mesoscopic polymer melt simulations: Non-Rouse behavior of C120H242 Padding JT, Briels WJ
2860 - 2875	A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene Zervopoulou E, Mavrantzas VG, Theodorou DN
2876 - 2881	Molecular modeling of electron traps in polymer insulators: Chemical defects and impurities Meunier M, Quirke N, Aslanides A
2882 - 2882	Non-Lorentzian zero-phonon holes and new insights on nonphotochemical hole burning: Al-phthalocyanine in hyperquenched glassy water (vol 114, pg 9105, 2001) Reinot T, Small GJ