Journal of Chemical Physics

Journal of Chemical Physics, Vol.110, No.6 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (62 articles)

2745 - 2748	Definitive evidence for the existence of a long-lived vinylidene radical cation, H2C = C+. Hayakawa S, Takahashi M, Arakawa K, Morishita N
2749 - 2752	High-order multiple quantum excitation in C-13 nuclear magnetic resonance spectroscopy of organic solids Antzutkin ON, Tycko R
2753 - 2756	Strict detailed balance is unnecessary in Monte Carlo simulation Manousiouthakis VI, Deem MW
2757 - 2760	High density adsorbed oxygen on Rh(111) and enhanced routes to metallic oxidation using atomic oxygen Gibson KD, Viste M, Sanchez EC, Sibener SJ
2761 - 2770	Cumulative reaction probability in terms of reactant-product wave packet correlation functions Garashchuk S, Tannor DJ
2771 - 2777	Extended symmetry-adapted discrete variable representation and accelerated evaluation of (H)over-cap psi Chen RQ, Guo H
2778 - 2784	A statistical rate constant calculation method based on Monte Carlo transition state theory and application to unimolecular dissociation of HFCO Okuno Y
2785 - 2799	Density- and density-matrix-based coupled Kohn-Sham methods for dynamic polarizabilities and excitation energies of molecules Gorling A, Heinze HH, Ruzankin SP, Staufer M, Rosch N
2800 - 2809	Cumulant expansion of the reduced density matrices Kutzelnigg W, Mukherjee D
2810 - 2821	A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters Martyna GJ, Tuckerman ME
2822 - 2827	A complete basis set model chemistry. VI. Use of density functional geometries and frequencies Montgomery JA, Frisch MJ, Ochterski JW, Petersson GA
2828 - 2835	Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory Colonna F, Savin A
2836 - 2843	Sum-over-states calculation of the nuclear spin-spin coupling constants Bour P, Budesinsky M
2844 - 2852	Simultaneous handling of dynamical and nondynamical correlation via reduced multireference coupled cluster method: Geometry and harmonic force field of ozone Li XZ, Paldus J
2853 - 2857	The microwave spectrum of the rubidium monoxide RbO radical Yamada C, Hirota E
2858 - 2861	Torsional potential of biphenyl: Ab initio calculations with the Dunning correlation consisted basis sets Tsuzuki S, Uchimaru T, Matsumura K, Mikami M, Tanabe K
2862 - 2871	The unimolecular dissociation of vinylcyanide: A theoretical investigation of a complex multichannel reaction Derecskei-Kovacs A, North SW
2872 - 2882	Ab initio calculation of the frequency-dependent interaction induced hyperpolarizability of Ar-2 Fernandez B, Hattig C, Koch H, Rizzo A
2883 - 2892	Coupled cluster response calculation of natural chiroptical spectra Pedersen TB, Koch H, Ruud K
2893 - 2902	Infrared transition intensities in acetylene: An algebraic approach Temsamani MA, Champion JM, Oss S
2903 - 2910	Formation of He* by ion-ion neutralization reactions of He+ with C6F5X- (X = F, Cl, Br, CF3) in a helium flowing afterglow Tsuji M, Nakamura M, Nishimura Y, Oda E, Oota H, Hisano M
2911 - 2921	Unimolecular reaction dynamics from kinetic energy release distributions. III. A comparative study of the halogenobenzene cations Urbain P, Leyh B, Remacle F, Lorquet AJ, Flammang R, Lorquet JC
2922 - 2927	Photodissociation of bromobenzene at 266 nm Zhang H, Zhu RS, Wang GJ, Han KL, He GZ, Lou NQ
2928 - 2935	Structure and stability of the AlX and AlX- species Gutsev GL, Jena P, Bartlett RJ
2936 - 2946	Theoretical study of the mechanism of electron transfer at photosynthetic reaction centers. I. Singlet excited states of free base porphin Kitao O, Ushiyama H, Miura N
2947 - 2962	Excitation and decay of N2(B-3 Pi g,v) states in a pulsed discharge: Kinetics of electrons and long-lived species De Benedictis S, Dilecce G, Simek M
2963 - 2970	Reactive and inelastic collisions of H atoms with vibrationally excited water molecules Lendvay G, Bradley KS, Schatz GC
2971 - 2982	Size dependence of transfer free energies: A hard-sphere-chain-based formalism Shimizu S, Ikeguchi M, Nakamura S, Shimizu K
2983 - 2990	Two-color three-pulse photon echoes as a probe of electronic coupling in molecular complexes Yang MN, Fleming GR
2991 - 3002	Computer simulation study of liquid CH2F2 with a new effective pair potential model Jedlovszky P, Mezei M
3003 - 3008	Effects of molecular association on mutual diffusion: A study of hydrogen bonding in dilute solutions Lu JG, Kong R, Chan TC
3009 - 3022	A theory for self-diffusion in liquids Vergeles M, Szamel G
3023 - 3025	Negative vibrational shift of nitrogen diluted in xenon at the fluid-solid transition Kooi ME, Michels JPJ, Schouten JA
3026 - 3036	Dielectric relaxation of water and heavy water in the whole fluid phase Okada K, Yao M, Hiejima Y, Kohno H, Kajihara Y
3037 - 3042	Self-diffusion in CD4 and ND3: With notes on the dynamic isotope effect in liquids Buchhauser J, Gross T, Karger N, Ludermann HD
3043 - 3048	Vapor-liquid equilibria of square-well spheres Elliott JR, Hu LG
3049 - 3055	Validation of molecular simulation by comparison with experiment: Rotational reorientation of tryptophan in water Daura X, Suter R, van Gunsteren WF
3056 - 3062	Kinetic transitions in diffusion-reaction space. II. Geometrical effects Kozak JJ
3063 - 3069	Chemical potential of model benzene fluids using expanded ensemble Monte Carlo simulations Khare AA, Rutledge GC
3070 - 3078	Structure of concentrated aqueous NaCl solution: A Monte Carlo study Degreve L, da Silva FLB
3079 - 3084	Closed-loop critical curves in simple hard-sphere vanderWaals fluid models consistent with the packing fraction limit Yelash LV, Kraska T, Deiters UK
3085 - 3099	The liquid-liquid phase transition in ionic solutions: Coexistence curves of tetra-n-butylammonium pricrate in alkyl alcohols Kleemeier M, Wiegand S, Schroer W, Weingartner H
3100 - 3112	A density matrix description of N-14 overtone nuclear magnetic resonance in static and spinning solids Marinelli L, Wi S, Frydman L
3113 - 3117	Asymmetric line shapes and surface enhanced infrared absorption of CO adsorbed on thin iron films on MgO(001) Krauth O, Fahsold G, Pucci A
3118 - 3128	Irreversible adsorption/deposition kinetics: A generalized approach Adamczyk Z, Senger B, Voegel JC, Schaaf P
3129 - 3137	Spreading of perfluoropolyalkylether films on amorphous carbon surfaces Ma X, Gui J, Smoliar L, Grannen K, Marchon B, Jhon MS, Bauer CL
3138 - 3147	Reaction of S-2 and SO2 with Pd/Rh(111) surfaces: Effects of metal-metal bonding on sulfur poisoning Rodriguez JA, Jirsak T, Chaturvedi S
3148 - 3152	Helfrich free energy for aggregation and adhesion Blokhuis EM, Sager WFC
3153 - 3167	Molecular dynamics simulations of collision-induced desorption. I. Low coverage N-2 on Ru(001) Romm L, Asscher M, Zeiri Y
3168 - 3175	Structure of ice multilayers on metals Witek H, Buch V
3176 - 3185	New boron based nanostructured materials Boustani I, Quandt A, Hernandez E, Rubio A
3186 - 3195	Formation of subsurface oxygen at Ru(0001) Bottcher A, Niehus H
3196 - 3199	Efficient approach to the numerical calculation of optical line shapes for molecular aggregates Makhov DV, Egorov VV, Bagatur'yants AA, Alfimov MV
3200 - 3206	Experimental and theoretical studies on the permeation of argon through matrices of acrylic polymers containing 1,3-dioxane groups in their structure Laguna MF, Guzman J, Saiz E, Riande E
3207 - 3214	Periodic surfaces and cubic phases in mixtures of oil, water, and surfactant Ciach A, Holyst R
3215 - 3219	Local volume fraction fluctuations in periodic heterogeneous media Quintanilla J, Torquato S
3220 - 3228	Recoil growth: An efficient simulation method for multi-polymer systems Consta S, Wilding NB, Frenkel D, Alexandrowicz Z
3229 - 3234	Conformational dynamics of a low temperature protein: Free base cytochrome-c Schlichter J, Fritsch KD, Friedrich J, Vanderkooi JM
3235 - 3240	Integral equation theory of single-chain polymers: Comparison with simulation data for hard-sphere and square-well chains Gan HH, Eu BC
3241 - 3250	Density functional calculation of structure and vibrational spectra of polyenes Schettino V, Gervasio FL, Cardini G, Salvi PR
3251 - 3255	Local stimulation induces long-range order in spatio-temporal disorder Baier G, Sahle S, Chen JP, Hoff AA
3256 - 3257	Third-order transport coefficients of ions in electrostatic fields Koutselos AD