Journal of Chemical Physics

Journal of Chemical Physics, Vol.112, No.6 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (62 articles)

2575 - 2578	The zero kinetic energy photoelectron spectrum of the propargyl radical, C3H3 Gilbert T, Pfab R, Fischer I, Chen P
2579 - 2585	Electrostatically driven electronic molecular bistability: Ab initio calculation for a model (LiF)(n) system Jagielska A, Piela L
2586 - 2597	Digitally filtered molecular dynamics: The frequency specific control of molecular dynamics simulations Phillips SC, Essex JW, Edge CM
2598 - 2604	Direct calculation of anharmonic vibrational states of polyatomic molecules using potential energy surfaces calculated from density functional theory Wright NJ, Gerber RB
2605 - 2614	Quantum mechanical canonical rate theory: A new approach based on the reactive flux and numerical analytic continuation methods Rabani E, Krilov G, Berne BJ
2615 - 2622	Three-dimensional quantum reactive scattering calculations for the nonadiabatic (D+H-2)(+) reaction system Takayanagi T, Kurosaki Y, Ichihara A
2623 - 2633	A transition state real wave packet approach for obtaining the cumulative reaction probability Forsythe KM, Gray SK
2634 - 2642	Signatures of non-Markovian relaxation in two-level atoms due to environmental perturbations Vemuri G, Kemple MD
2643 - 2649	The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional Adamo C, Ernzerhof M, Scuseria GE
2650 - 2654	Optimization of quantum Monte Carlo wave functions using analytical energy derivatives Lin X, Zhang HK, Rappe AM
2655 - 2667	Calculation of the vibrational wave function of polyatomic molecules Astrand PO, Ruud K, Taylor PR
2668 - 2683	An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules Ruud K, Astrand PO, Taylor PR
2684 - 2691	Spin-orbit effects on the transactinide p-block element monohydrides MH (M=element 113-118) Han YK, Bae C, Son SK, Lee YS
2692 - 2700	A nonequilibrium ensemble formalism: Criterion for truncation of description Ramos JG, Vasconcellos AR, Luzzi R
2701 - 2708	Multicanonical jump walk annealing: An efficient method for geometric optimization Xu HF, Berne BJ
2709 - 2717	Distributed polarizabilities derived from induction energies: A finite perturbation approach Celebi N, Angyan JG, Dehez F, Millot C, Chipot C
2718 - 2735	Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions Kim Y, Corchado JC, Villa J, Xing J, Truhlar DG
2736 - 2745	Electronic structure and dynamics of O(P-3)+CO((1)Sigma(+)) collisions Braunstein M, Duff JW
2746 - 2751	On phase factors and geometric phases in isotopes of H-3: A line integral study Xu ZR, Baer M, Varandas AJC
2752 - 2761	Photoinitiated H2CO unimolecular decomposition: Accessing H+HCO products via S-0 and T-1 pathways Valachovic LR, Tuchler MF, Dulligan M, Droz-Georget T, Zyrianov M, Kolessov A, Reisler H, Wittig C
2762 - 2768	Acetone n-radical cation internal rotation spectrum: The torsional potential surface Shea DA, Goodman L, White MG
2769 - 2780	Quantum-phase and information-entropy dynamics of a two-state molecular system interacting with strongly amplitude- and phase-squeezed fields Nakano M, Yamaguchi K
2781 - 2789	Ionization and fragmentation of C-60 with sub-50 fs laser pulses Tchaplyguine M, Hoffmann K, Duhr O, Hohmann H, Korn G, Rottke H, Wittmann M, Hertel IV, Campbell EEB
2790 - 2797	An ab initio study of spectroscopy and predissociation of ClO Toniolo A, Persico M, Pitea D
2798 - 2809	A theoretical study of the B-1(2u) and B-1(1u) vibronic bands in benzene Bernhardsson A, Forsberg N, Malmqvist PA, Roos BO, Serrano-Andres L
2810 - 2814	Effects of asymptotic interactions on the photodissociation of HCl Lee S, Jung KH
2815 - 2825	Double-resonance spectroscopy of autoionizing states of ammonia Raptis CA, Bacon JA, Pratt ST
2826 - 2833	Crystallization of a Yukawa fluid via a modified weighted density approximation with a solid reference state Wang DC, Gast AP
2834 - 2842	Systematic study of foreign-atom-doped fullerenes by using a nuclear recoil method and their MD simulation Ohtsuki T, Ohno K, Shiga K, Kawazoe Y, Maruyama Y, Masumoto K
2843 - 2848	A two-dimensional model of water: Theory and computer simulations Urbic T, Vlachy V, Kalyuzhnyi YV, Southall NT, Dill KA
2849 - 2862	Theoretical analysis of the influence of stochastic gating on the transient effect in fluorescence quenching by electron transfer Bandyopadhyay T, Seki K, Tachiya M
2863 - 2869	Exact long-time asymptotics for reversible binding in three dimensions Agmon N, Gopich IV
2870 - 2877	The phase behavior of a hard sphere chain model of a binary n-alkane mixture Malanoski AP, Monson PA
2878 - 2887	Femtosecond fluorescence upconversion studies of barrierless bond twisting of auramine in solution van der Meer MJ, Zhang H, Glasbeek M
2888 - 2908	Mechanisms of phase transitions in sodium clusters: From molecular to bulk behavior Calvo F, Spiegelmann F
2909 - 2915	Shear-induced changes of the potential energy landscape underlying n-butane liquids and glasses Frey MM, Lacks DJ
2916 - 2923	Steady state response of the nonlinear dielectric relaxation and birefringence in strong superimposed ac and dc bias electric fields: Polar and polarizable molecules Dejardin JL, Kalmykov YP
2924 - 2932	Hydrophobic hydration and molecular association in methanol-water mixtures studied by microwave dielectric analysis Sato T, Chiba A, Nozaki R
2933 - 2944	Lennard-Jones binary mixture: A thermodynamical approach to glass transition Coluzzi B, Parisi G, Verrocchio P
2945 - 2951	Dynamical heterogeneity in nanoconfined poly(styrene) chains Zax DB, Yang DK, Santos RA, Hegemann H, Giannelis EP, Manias E
2952 - 2957	De-wetting of lubricants on hard disks Xu L, Ogletree DF, Salmeron M, Tang HA, Gui J, Marchon B
2958 - 2966	Spin dynamics study in doped polyaniline by continuous wave and pulsed electron paramagnetic resonance Magon CJ, de Souza RR, Costa AJ, Vidoto EA, Faria RM, Nascimento OR
2967 - 2972	Diffusion and surface reaction in random fibrous media Strieder W
2973 - 2979	Calculation of the cadmium-water interface Price DL
2980 - 2986	Rigidity constants from mean-field models Oversteegen SM, Blokhuis EM
2987 - 2993	DNA-linked metal nanosphere materials: Fourier-transform solutions for the optical response Lazarides AA, Schatz GC
2994 - 3005	An ab initio cluster study of the structure of the Si(001) surface Shoemaker J, Burggraf LW, Gordon MS
3006 - 3013	Theory and simulation of adsorption in a templated porous material: Hard sphere systems Zhang LH, Van Tassel PR
3014 - 3022	LDA and GGA calculations of alkali metal adsorption at the (001) surface of MgO Snyder JA, Jaffe JE, Gutowski M, Lin ZJ, Hess AC
3023 - 3030	Absorption spectra of dipolar Frenkel excitons in two-dimensional lattices with configurational disorder: Long-range interaction and motional narrowing effects Dominguez-Adame F, Malyshev VA, Rodriguez A
3031 - 3039	Tracer diffusion of polyorganosiloxane nanoparticles in solution: Effects of tracer topology and particle concentration Graf C, Schartl W, Maskos M, Schmidt M
3040 - 3044	Recent nuclear magnetic resonance experiments on polymer melts: Comments Herman MF
3045 - 3050	Protein dynamics at low temperatures Schlichter J, Friedrich J, Herenyi L, Fidy J
3051 - 3062	Topologically induced glass transition in dense polymer systems Rosche M, Winkler RG, Reineker P, Schulz M
3063 - 3070	Designing new thermoreversible gels by molecular tailoring of hydrophilic-hydrophobic interactions Varghese S, Lele AK, Mashelkar RA
3071 - 3081	Structural and thermodynamic properties of freely-jointed hard-sphere rings and chains Lin CT, Stell G, Kalyuzhnyi YV
3082 - 3089	Pulse radiolysis studies on charge carriers in conjugated polymers Burrows HD, Miguel MD, Monkman AP, Horsburgh LE, Hamblett I, Navaratnam S
3090 - 3093	Density functional theory of simple polymers in a slit pore. I. Theory and efficient algorithm Hooper JB, McCoy JD, Curro JG
3094 - 3103	Density functional theory of simple polymers in a slit pore. II. The role of compressibility and field type Hooper JB, Pileggi MT, McCoy JD, Curro JG, Weinhold JD
3104 - 3105	Dephasing of an anharmonic vibration in solution Williams RB, Loring RF
3106 - 3107	Coupled cluster theory for high spin, open shell reference wave functions (vol 99, pg 5219, 1993) Knowles PJ, Hampel C, Werner HJ
3108 - 3108	The structure of the liquid-vapor interface of a gallium-tin binary alloy (vol 111, pg 2181, 1999) Zhao MS, Rice SA