Journal of Chemical Physics

Journal of Chemical Physics, Vol.121, No.12 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (62 articles)

5563 - 5566	On the role of van der Waals interaction in chemical reactions at low temperatures Balakrishnan N
5567 - 5578	Optical properties of singly charged conjugated oligomers: A coupled-cluster equation of motion study Ye A, Shuai Z, Kwon O, Bredas JL, Beljonne D
5579 - 5589	Phase-space invariants for aggregates of particles: Hyperangular momenta and partitions of the classical kinetic energy Aquilanti V, Lombardi A, Sevryuk MB
5590 - 5601	Generalized simulated tempering realized on expanded ensembles of non-Boltzmann weights Kim JG, Fukunishi Y, Kidera A, Nakamura H
5602 - 5610	Geometric view of the thermodynamics of adsorption at a line of three-phase contact Djikaev Y, Widom B
5611 - 5617	Finite size scaling for the atomic Shannon-information entropy Shi QC, Kais S
5618 - 5622	Relativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theory Filatov M, Cremer D
5623 - 5628	Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approach van Harrevelt R, Manthe U
5629 - 5634	Truncation of the correlation consistent basis sets: An effective approach to the reduction of computational cost? Mintz B, Lennox KP, Wilson AK
5635 - 5645	Using molecular similarity to construct accurate semiempirical electronic structure theories Janesko BG, Yaron D
5646 - 5653	Normal mode analysis using the driven molecular dynamics method. II. An application to biological macromolecules Kaledin M, Brown A, Kaledin AL, Bowman JM
5654 - 5660	A semiempirical generalized gradient approximation exchange-correlation functional Keal TW, Tozer DJ
5661 - 5675	Ab initio study of AmCl+: f-f spectroscopy and chemical binding Tilson JL, Naleway C, Seth M, Shepard R, Wagner AF, Ermler WC
5676 - 5687	Femtosecond study of Cu(H2O) dynamics Muntean F, Taylor MS, McCoy AB, Lineberger WC
5688 - 5699	A theoretical and computational study of the anion, neutral, and cation Cu(H2O) complexes Taylor MS, Muntean F, Lineberger WC, McCoy AB
5700 - 5708	Dissociative recombination cross section and branching ratios of protonated dimethyl disulfide and N-methylacetamide Al-Khalili A, Thomas R, Ehlerding A, Hellberg F, Geppert WD, Zhaunerchyk V, af Ugglas M, Larsson M, Uggerud E, Vedde J, Adlhart C, Semaniak J, Kaminska M, Zubarev RA, Kjeldsen F, Andersson PU, Osterdahl F, Bednarska VA, Paal A
5709 - 5719	Structure of the NaxClx+1- (x=1-4) clusters via ab initio genetic algorithm and photoelectron spectroscopy Alexandrova AN, Boldyrev AI, Fu YJ, Yang X, Wang XB, Wang LS
5720 - 5727	High level ab initio study of the structure and vibrational spectra of HO2NO2 Matthews J, Sinha A, Francisco JS
5728 - 5732	A computational study of the dihydrogen bonded complexes HBeH center dot center dot center dot HArF and HBeH center dot center dot center dot HKrF McDowell SAC
5733 - 5739	Core excitations of naphthalene: Vibrational structure versus chemical shifts Minkov I, Gel'mukhanov F, Friedlein R, Osikowicz W, Suess C, Ohrwall G, Sorensen SL, Braun S, Murdey R, Salaneck WR, Agren H
5740 - 5753	A time-dependent wave packet study of the vibronic and spin-orbit interactions in the dynamics of Cl(P-2)+H-2 -> HCl(X)over-tilde(1)Sigma(+)(g))+H(S-2) reaction Ghosal S, Mahapatra S
5754 - 5760	A regularized inverted perturbation approach method: Potential energy curve of the 4 (1)Sigma(+)(u) state in Na-2 Grochola A, Kowalczyk P, Jastrzebski W, Pashov A
5761 - 5766	Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing Ajitha D, Wierzbowska M, Lindh R, Malmqvist PA
5767 - 5776	Theoretical investigation of excited states of C-3 Terentyev A, Scholz R, Schreiber M, Seifert G
5777 - 5782	Ab initio study of the reactions of Ga(P-2, S-2, and P-2) with silane Pacheco-Sanchez JH, Luna-Garcia H, Castillo S
5783 - 5788	The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule Infante I, Visscher L
5789 - 5793	The transition-state region of the O(P-3)+O-2((3)Sigma(-)(g)) potential energy surface Schinke R, Fleurat-Lessard P
5794 - 5800	Vibrational energy relaxation of naphthalene in the S-1 state in various gases Kimura Y, Abe D, Terazima M
5801 - 5811	The laser-induced fluorescence spectrum, Renner-Teller effect, and molecular quantum beats in the (A)over-tilde(2)Pi(i)-(X)over-tilde(2)Pi(i) transition of the jet-cooled HCCSe free radical Hostutler DA, He SG, Clouthier DJ
5812 - 5820	Angular distributions for the F+H-2 -> HF+H reaction: The role of the F spin-orbit excited state and comparison with molecular beam experiments Tzeng YR, Alexander MH
5821 - 5827	Hyperfine structures of the 2 (3)Sigma(+)(g), 3 (3)Sigma(+)(g), and 4 (3)Sigma(+)(g) states of Na-2 Liu YM, Li L, Lazarov G, Lazoudis A, Lyyra AM, Field RW
5828 - 5835	Low-energy electron collisions with sulfur hexafluoride, SF6 Winstead C, McKoy V
5836 - 5844	Excitations in photoactive molecules from quantum Monte Carlo Schautz F, Buda F, Filippi C
5845 - 5851	Evidence for partial quenching of orbital angular momentum upon complex formation in the infrared spectrum of OH-acetylene Marshall MD, Davey JB, Greenslade ME, Lester MI
5852 - 5859	On the structure and physical origin of the interaction in H-2 center dot center dot center dot Cl- and H-2 center dot center dot center dot Br- van der Waals anion complexes Lukes V, Ilcin M, Laurinc V, Biskupic S
5860 - 5867	Vibrational spectroscopy and intramolecular dynamics of 1-butyne Portnov A, Rosenwaks S, Bar I
5868 - 5873	Photodissociation studies of CBr4+ and CBr3+ at 267 nm using ion velocity imaging Greene JR, Francisco JS, Huang JH, Xu DD, Jackson WM
5874 - 5884	Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N-2, F-2, and CO Ruden TA, Helgaker T, Jorgensen P, Olsen J
5885 - 5892	Modeling of configurations and third-order nonlinear optical properties of C-36 and C34X2 (X = B,N) Li XD, Cheng WD, Wu DS, Lan YZ, Zhang H, Gong YJ, Li FF, Shen J
5893 - 5898	Ab initio calculations for the photoelectron spectra of vanadium clusters Li S, Alemany MMG, Chelikowsky JR
5899 - 5907	Novel isomers of hexasulfur: Prediction of a stable prism isomer and implications for the thermal reactivity of elemental sulfur Wong MW, Steudel Y, Steudel R
5908 - 5919	Calculation of binary magnetic properties and potential energy curve in xenon dimer: Second virial coefficient of Xe-129 nuclear shielding Hanni M, Lantto P, Runeberg N, Jokisaari J, Vaara J
5920 - 5928	(B)over-tilde(2)A'-(X)over-tilde(2)A' detection of vibrationally excited HCO produced by the O(P-3)+C2H4 reaction Gardner JL, Miller SM
5929 - 5934	Sound attenuation, shear viscosity, and mutual diffusivity behavior in the nitroethane-cyclohexane critical mixture Behrends R, Iwanowski I, Kosmowska M, Szala A, Kaatze U
5935 - 5942	Double-resonance versus pulsed Fourier transform two-dimensional infrared spectroscopy: An experimental and theoretical comparison Cervetto V, Helbing J, Bredenbeck J, Hamm P
5943 - 5957	Transient two-dimensional infrared spectroscopy: Exploring the polarization dependence Bredenbeck J, Helbing J, Hamm P
5958 - 5976	Interrupted escape and the emergence of exponential relaxation Lubchenko V, Silbey RJ
5977 - 5984	Infrared absorptions of the H2O center dot center dot center dot center dot H-2 complex trapped in solid neon Forney D, Jacox ME, Thompson WE
5985 - 5991	Theoretical study on isotope and temperature effect in hydronium ion using ab initio path integral simulation Tachikawa M, Shiga M
5992 - 6002	Quantum effects in light and heavy liquid water: A rigid-body centroid molecular dynamics study de la Pena LH, Kusalik PG
6003 - 6010	The nucleation rate of crystalline ice in amorphous solid water Safarik DJ, Mullins CB
6011 - 6020	Template copolymerization near a patterned surface: Computer simulation Berezkin AV, Solov'ev MA, Khalatur PG, Khokhlov AR
6021 - 6025	Controlling of explicit internal signal stochastic resonance by external signal Li YP, Wang P, Li QS
6026 - 6033	Solvation dynamics in triton-X-100 and triton-X-165 micelles: Effect of micellar size and hydration Kumbhakar M, Nath S, Mukherjee T, Pal H
6034 - 6041	Electron hole formation in acidic zeolite catalysts Solans-Monfort X, Branchadell V, Sodupe M, Sierka M, Sauer J
6042 - 6051	Polymer translocation through a nanopore induced by adsorption: Monte Carlo simulation of a coarse-grained model Milchev A, Binder K, Bhattacharya A
6052 - 6063	Effect of hydrodynamic interactions on the evolution of chemically reactive ternary mixtures Good K, Kuksenok O, Buxton GA, Ginzburg VV, Balazs AC
6064 - 6077	Statistical mechanics of worm-like polymers from a new generating function Carri GA, Marucho M
6078 - 6085	Structural properties of charge-stabilized ferrofluids under a magnetic field: A Brownian dynamics study Meriguet G, Jardat M, Turq P
6086 - 6092	Wavelength dependence of first molecular hyperpolarizability of a dendrimer in solution Tai OYH, Wang CH, Ma H, Jen AKY
6093 - 6094	Observations on the eigenspectrum of the linearized Doi equation with application to numerical simulations of liquid crystal suspensions Gopinath A, Armstrong RC, Brown RA
6095 - 6096	Confirmation of the metastability of HF (v=1) in helium nanodroplets Lindsay CM, Lewis WK, Miller RE