Journal of Chemical Physics

Journal of Chemical Physics, Vol.120, No.20 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (53 articles)

9445 - 9445	John A. Pople (1925-2004) - Remembrance Gill PMW, Gordon MS, Head-Gordon M, Radom L
9446 - 9449	Optimal control of ultrafast selection Yokoyama K, Teranishi Y, Toya Y, Shirai T, Fukuda Y, Aoyama M, Akahane Y, Inoue N, Ueda H, Yamakawa K, Yokoyama A, Yamada H, Yabushita A, Sugita A
9450 - 9453	Chaperoned alchemical free energy simulations: A general method for QM, MM, and QM/MM potentials Yang W, Bitetti-Putzer R, Karplus M
9454 - 9457	Unified treatment of multicenter integrals of integer and noninteger u Yukawa-type screened Coulomb type potentials and their derivatives over Slater orbitals Guseinov II
9458 - 9466	An efficient method for constructing nonorthogonal localized molecular orbitals Feng HS, Bian J, Li LM, Yang WT
9467 - 9472	A diradical mechanism for the addition of F-2 to ethene: A density functional theory study Wang BW, Chan L, Chan SP, Chen ZD, Liu ZF
9473 - 9486	Comparison of density functionals for energy and structural differences between the high-[T-5(2g):(t(2g))(4)(e(g))(2)] and low-[(1)A(1g):(t(2g))(6)(e(g))(0)] spin states of the hexaquoferrous cation [Fe(H2O)(6)](2+) Fouqueau A, Mer S, Casida ME, Daku LML, Hauser A, Mineva T, Neese F
9487 - 9498	Vibrational predissociation in the HCl dimer Vissers GWM, Oudejans L, Miller RE, Groenenboom GC, van der Avoird A
9499 - 9508	Use of the ultraviolet absorption spectrum of CF2 to determine the spatially resolved absolute CF2 density, rotational temperature, and vibrational distribution in a plasma etching reactor Bulcourt N, Booth JP, Hudson EA, Luque J, Mok DKW, Lee EP, Chau FT, Dyke JM
9509 - 9513	Product angular distributions in dissociative recombination Guberman SL
9514 - 9523	Structure of hydrated clusters of tetrahydroisoquinoline [THIQ-(H2O)(n=1,3)] investigated by jet spectroscopy Guchhait N, Banerjee S, Chakraborty A, Nath D, Naresh GP, Chowdhury M
9524 - 9535	Dissociation chemistry of hydrogen halides in water Odde S, Mhin BJ, Lee S, Lee HM, Kim KS
9536 - 9546	The diazocarbene (CNN) molecule: Characterization of the (X)over-tilde (3)Sigma(-) and (A)over-tilde (3)Pi electronic states Yamaguchi Y, Schaefer HF
9547 - 9555	Mass spectrometry study of the fragmentation of valence and core-shell (Cl 2p) excited CHCl3 and CDCl3 molecules Lago AF, Santos ACF, de Souza GGB
9556 - 9560	Calculation of the fourth-rank molecular hypermagnetizability of some small molecules Pagola GI, Caputo MC, Ferraro MB, Lazzeretti P
9561 - 9570	Single-photon vacuum-ultraviolet laser-pulsed-field ionization-photoelectron studies of trans- and cis-1-bromopropenes Woo HK, Wang P, Lau KC, Xing X, Ng CY
9571 - 9582	Crossed beam studies of the reactions of atomic oxygen in the ground P-3 and first electronically excited D-1 states with hydrogen sulfide Balucani N, Stranges D, Casavecchia P, Volpi GG
9583 - 9593	Converged quantum calculations of HO2 bound states and resonances for J=6 and 10 Zhang H, Smith SC
9594 - 9600	Adsorption energies of molecular oxygen on Au clusters Ding XL, Li ZY, Yang JL, Hou JG, Zhu QS
9601 - 9611	Photoinduced electron transfer and geminate recombination for photoexcited acceptors in a pure donor solvent Saik VO, Goun AA, Fayer MD
9612 - 9617	An ice phase of lowest thermal conductivity Andersson O, Johari GP, Suga H
9618 - 9623	Fluorescence quenching by reversible excimer formation: Kinetics and yield predictions for a classical potential association-dissociation model Naumann W
9624 - 9629	Selective excitation in spin systems with homogeneous broadening Fung BM, Ermakov VL
9630 - 9637	Low temperature extension of the generalized Zusman phase space equations for electron transfer Zhang ML, Zhang SS, Pollak E
9638 - 9647	Glass structure and ion dynamics of lead-cadmium fluorgermanate glasses Tambelli CC, Donoso JP, Magon CJ, Bueno LA, Messaddeq Y, Ribeiro SJL, de Oliveira LFC, Kosacki I
9648 - 9655	Relaxation of the electrical double layer after an electron transfer approached by Brownian dynamics simulation Grun F, Jardat M, Turq P, Amatore C
9656 - 9664	Conformational kinetics of disaccharides in aqueous solutions Hagen R, Kaatze U
9665 - 9678	Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew Horn HW, Swope WC, Pitera JW, Madura JD, Dick TJ, Hura GL, Head-Gordon T
9679 - 9683	Calculations of helical twisting powers from intermolecular torques Earl DJ, Wilson MR
9684 - 9689	On the premelting features in sodium clusters Calvo F, Spiegelman F
9690 - 9693	Control of Turing pattern by weak spatial perturbation Li QS, Ji L
9694 - 9702	Ab initio molecular-dynamics study of supercritical carbon dioxide Saharay M, Balasubramanian S
9703 - 9714	Solvation force, structure and thermodynamics of fluids confined in geometrically rough pores Ghatak C, Ayappa KG
9715 - 9719	The characteristic curve and site-selective laser excitation of local relaxation in glass Canning J
9720 - 9724	Thickness-dependent ordering of water layers at the NaCl(100) surface Arsic J, Kaminski DM, Radenovic N, Poodt P, Graswinckel WS, Cuppen HM, Vlieg E
9725 - 9728	A first-principles study on quasi-1D alkali metal chains within zeolite channels Li ZY, Yang JL, Hou JG, Zhu QS
9729 - 9744	The hydrophobic effect: Molecular dynamics simulations of water confined between extended hydrophobic and hydrophilic surfaces Jensen MO, Mouritsen OG, Peters GH
9745 - 9751	Adsorption of 3-pyrroline on Si(100) from first principles Romero AH, Sbraccia C, Silvestrelli PL
9752 - 9762	On the closure conjectures for the Gibbsian approximation model of a binary droplet Djikaev YS, Napari I, Laaksonen A
9763 - 9768	Photoluminescence studies of oligothiophene self-assembled monolayers at low excitation energy Mishina E, Tamura T, Sakaguchi H, Kulyuk L, Nakabayashi S
9769 - 9781	Application of density functional theory to capillary phenomena in cylindrical mesopores with radial and longitudinal density distributions Ustinov EA, Do DD
9782 - 9792	A new correlation effect in the Helmholtz and surface potentials of the electrical double layer Gonzalez-Tovar E, Jimenez-Angeles F, Messina R, Lozada-Cassou M
9793 - 9799	Density-functional study of the cycloaddition of acrylonitrile on the Si(100) surface Cobian M, Ilakovac V, Carniato S, Capron N, Boureau G, Hirschl R, Hafner J
9800 - 9808	Kinetics of phase transformation on a Bethe lattice in the presence of spin exchange Berim GO, Ruckenstein E
9809 - 9816	Nuclear magnetic resonance study of the vapor contribution to diffusion in silica glasses with micrometer pores partially filled with liquid cyclohexane or water Ardelean I, Farrher G, Mattea C, Kimmich R
9817 - 9821	Flexible polyelectrolyte simulations at the Poisson-Boltzmann level: A comparison of the kink-jump and multigrid configurational-bias Monte Carlo methods Tsonchev S, Coalson RD, Liu AP, Beck TL
9822 - 9830	Thermodynamic properties and aggregate formation of surfactant-like molecules from theory and simulation Herdes C, Pamies JC, Marcos RM, Vega LF
9831 - 9840	Concentration fluctuation effects on the phase behavior of compressible diblock copolymers Cho JH
9841 - 9847	Combined Monte Carlo and molecular dynamics simulation of hydrated 18 : 0 sphingomyelin-cholesterol lipid bilayers Khelashvili GA, Scott HL
9848 - 9858	Brownian dynamics simulations of needle chain and nugget chain polymer models - rigid constraint conditions versus infinitely stiff springs Adland HM, Mikkelsen A
9859 - 9869	Phase behavior of aqueous solutions containing dipolar proteins from second-order perturbation theory Tavares FW, Bratko D, Striolo A, Blanch HW, Prausnitz JM
9870 - 9885	Correlation of femtosecond wave packets and fluorescence interference in a conjugated polymer: Towards the measurement of site homogeneous dephasing Milota F, Sperling J, Szocs V, Tortschanoff A, Kauffmann HF
9886 - 9887	Comment on "An exact quantum Monte Carlo calculation of the helium-helium intermolecular potential" [J. Chem. Phys. 115, 4546 (2001)] Anderson JB