Journal of Chemical Physics

Journal of Chemical Physics, Vol.119, No.5 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (51 articles)

2481 - 2487	Massive thermostatting in isothermal density functional molecular dynamics simulations Windiks R, Delley B
2488 - 2501	Quantum-classical approximation beyond Redfield theory Neufeld AA
2502 - 2512	Molecular dynamics approach to vibrational energy relaxation: Quantum-classical versus purely classical nonequilibrium simulations Neufeld AA, Schwarzer D, Schroeder J, Troe J
2513 - 2522	Thermal electron emission from the hot electronic subsystem of vibrationally cold C-60 Hansen K, Hoffmann K, Campbell EEB
2523 - 2530	Conformations of indan and 2-indanol: A combined study by UV laser spectroscopy and quantum chemistry calculation Das A, Mahato KK, Panja SS, Chakraborty T
2531 - 2537	The interaction of oxygen with small gold clusters Varganov SA, Olson RM, Gordon MS, Metiu H
2538 - 2544	Crossed-beam scattering of F+CD4 -> DF+CD3(nu NK): The integral cross sections Zhou JG, Lin JJ, Shiu WC, Pu SC, Liu KP
2545 - 2556	Ab initio derived analytical fits of the two lowest triplet potential energy surfaces and theoretical rate constants for the N(S-4) plus NO(X (2)Pi) system Gamallo P, Gonzalez M, Sayos R
2557 - 2568	Laser-induced fluorescence, electronic absorption, infrared and Raman spectra, and ab initio calculations of 1,2-dihydronaphthalene: Investigation of the out-of-plane ring modes for the ground and S-1(pi,pi(*)) excited states Autrey D, Arp Z, Choo J, Laane J
2569 - 2576	Instantaneous nonvertical electronic transitions with shaped femtosecond laser pulses: Is it possible? Henriksen NE, Moller KB
2577 - 2589	Formation of ozone: Metastable states and anomalous isotope effect Babikov D, Kendrick BK, Walker RB, Pack RT, Fleurat-Lesard P, Schinke R
2590 - 2595	First determination of the NO2 (A)over-tilde B-2(2) stretching frequencies by jet cooled intracavity laser absorption spectroscopy around 11,000 cm(-1) Jost R, Vergniory MG, Campargue A
2596 - 2613	A realistic multi-sheeted potential energy surface for NO2((2)A') from the double many-body expansion method and a novel multiple energy-switching scheme Varandas AJC
2614 - 2617	Fluorescence spectra of NH2 (X)over-tilde B-2(1)<-(A)over-tilde (2)A(1) Sigma bands: Experiment and theory Petrongolo C, Fan HY, Ionescu I, Kuffel D, Reid SA
2618 - 2622	Examination of the correlation energy and second virial coefficients from accurate ab initio calculations of rare-gas dimers Giese TJ, Audette VM, York DM
2623 - 2637	Perturbational ab initio calculations of relativistic contributions to nuclear magnetic resonance shielding tensors Manninen P, Lantto P, Vaara J, Ruud K
2638 - 2657	Integral equation theories for orientionally ordered fluids Paci I, Cann NM
2658 - 2662	Condensed-phase effects on absolute cross sections for dissociative electron attachment to CFCs and HCFCs adsorbed on Kr Lu QB, Sanche L
2663 - 2668	Selectively observing the amplitude modulation under magic angle sample spinning Liu Y, Leu G, Singer S, Sen PN, Cory DG
2669 - 2679	Electronic transport in disordered n-alkanes: From fluid methane to amorphous polyethylene Cubero D, Quirke N, Coker DF
2680 - 2684	Experimental and theoretical characterization of a C2H2O2+ cation in solid argon Dong J, Miao L, Zhou MF
2685 - 2690	Nuclear magnetic shielding and chirality. I. The shielding tensor of Xe interacting with Ne helices Sears DN, Jameson CJ, Harris RA
2691 - 2693	Nuclear magnetic shielding and chirality. II. The shielding tensor of a naked spin in Ne helices Sears DN, Jameson CJ, Harris RA
2694 - 2701	Nuclear magnetic shielding and chirality. III. The single electron on a helix model Sears DN, Jameson CJ, Harris RA
2702 - 2708	Absolute hydration free energies of ions, ion-water clusters, and quasichemical theory Asthagiri D, Pratt LR, Ashbaugh HS
2709 - 2715	Two-dimensional vibrational spectroscopy of the amide I band of crystalline acetanilide: Fermi resonance, conformational substates, or vibrational self-trapping? Edler J, Hamm P
2716 - 2719	Equation of state for hard-spheres Miandehy M, Modarress H
2720 - 2731	Phase diagrams classification of the systems with thermoreversible alternating association (the Flory approach) Thamm MV, Erukhimovich IY
2732 - 2737	Spatial correlation in a Lotka-Volterra reaction diffusion mechanism Hansen JS, Toxvaerd S, Praestgaard EL
2738 - 2746	Conformational distribution functions extracted from residual dipolar couplings: A hybrid model based on maximum entropy and molecular field theory Stevensson B, Sandstrom D, Maliniak A
2747 - 2752	Intermolecular Fermi resonance Stride JA, Dallin PH, Jayasooriya UA
2753 - 2760	Theoretical study of electronic and solvent reorganization associated with a charging process of organic compounds. I. Molecular and atomic level description of solvent reorganization Sato H, Kobori Y, Tero-Kubota S, Hirata F
2761 - 2773	Modeling of ultrafast electron-transfer processes: Validity of multilevel Redfield theory Egorova D, Thoss M, Domcke W, Wang HB
2774 - 2779	Temperature-programmed time of flight secondary ion mass spectrometry study of hydration of ammonia and formic acid adsorbed on the water-ice surface Souda R
2780 - 2791	Kramers' turnover theory for diffusion of Na atoms on a Cu(001) surface measured by He scattering Guantes R, Vega JL, Miret-Artes S, Pollak E
2792 - 2800	Molecular dynamics simulations of crystallization under confinement at triple point conditions Camara LG, Bresme F
2801 - 2811	Knudsen self- and Fickian diffusion in rough nanoporous media Malek K, Coppens MO
2812 - 2819	Dielectric permittivity and electric modulus in Bi2Ti4O11 Liu JJ, Duan CG, Yin WG, Mei WN, Smith RW, Hardy JR
2820 - 2824	Adsorption structure of acetylene on Ge(001): A first-principles study Cho JH, Kleinman L
2825 - 2839	Constant-number Monte Carlo simulation of aggregating and fragmenting particles Friesen WI, Dabros T
2840 - 2848	Li ion transport in an intercalated polymer electrolyte Arun N, Vasudevan S, Ramanathan KV
2849 - 2853	Dynamics of Li ions in an intercalated polymer electrolyte: A Li-7 nuclear magnetic resonance study Arun N, Vasudevan S, Ramanathan KV
2854 - 2873	Eigenstates and transmission coefficients of finite-sized carbon nanotubes Compernolle S, Chibotaru L, Ceulemans A
2874 - 2885	Self-assembled aggregates in the gravitational field: Growth and nematic order Baulin VA
2886 - 2891	Conformation-assisted fluctuation of density and kinetics of nucleation in polymer melts Tan HG, Miao B, Yan DD
2892 - 2902	Two-chamber lattice model for thermodiffusion in polymer solutions Luettmer-Strathmann J
2903 - 2907	Towards an anisotropic bead-spring model for ribbonlike polymers: Monte Carlo simulations of liquid benzene Lorenz S, Walsh TR, Sutton AP
2908 - 2914	The configurational phase transitions of flexible polymers in planar mixed flows near simple shear Woo NJ, Shaqfeh ESG
2915 - 2922	Simulation of dense amorphous polymers by generating representative atomistic models Curco D, Aleman C
2923 - 2934	Conformational dynamics of phenylene rings in poly(p-phenylene vinylene) as revealed by C-13 magic-angle-spinning exchange nuclear magnetic resonance experiments deAzevedo ER, Franco RWA, Marletta A, Faria RM, Bonagamba TJ
2935 - 2937	Water's T-g-endotherm, sub-T-g peak of glasses and T-g of water Johari GP