Journal of Chemical Physics

Journal of Chemical Physics, Vol.113, No.14 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (48 articles)

5587 - 5597	A detailed study on the symmetry breaking and its effect on the potential surface of NO3 Eisfeld W, Morokuma K
5598 - 5603	Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization Nemeth K, Coulaud O, Monard G, Angyan JG
5604 - 5613	Quantum mechanical/quantum mechanical methods. I. A divide and conquer strategy for solving the Schrodinger equation for large molecular systems using a composite density functional-semiempirical Hamiltonian Gogonea V, Westerhoff LM, Merz KM
5614 - 5623	Hydrodynamic approach to time-dependent density functional theory; Response properties of metal clusters Banerjee A, Harbola MK
5624 - 5631	An investigation of adatom bonding at metals by the electron localization function Bonini N, Trioni MI, Brivio GP
5632 - 5643	Diffusion coefficient for disordered systems with coupled coherent and incoherent transport in one dimension Pfluegl W, Palenberg MA, Silbey RJ
5644 - 5652	Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N-2 triple bond Kowalski K, Piecuch P
5653 - 5665	Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF Klene M, Robb MA, Frisch MJ, Celani P
5666 - 5674	C-H center dot center dot center dot O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces? Salvador P, Simon S, Duran M, Dannenberg JJ
5675 - 5685	On the contrast between the Lee-Low-Pines and the generalized Fulton-Gouterman transformation Rapp M, Wagner M
5686 - 5694	Retrieving interaction potentials from the topology of the electron density distribution: The case of hydrogen bonds Espinosa E, Molins E
5695 - 5704	Excited vibrational states and potential energy function for OCS determined using generalized internal coordinates Zuniga J, Bastida A, Alacid M, Requena A
5705 - 5715	The reaction of BF3 with H2O: Infrared spectrum of BF2OH trapped in solid neon Jacox ME, Irikura KK, Thompson WE
5716 - 5724	Determination of velocity distribution, angular distribution, and vector correlation of photofragments using sub-Doppler fluorescence-imaging method Chang J, Chen K, Lin W, Lee K, Chen YT
5725 - 5731	Rotational effects in the H-2+OH -> H+H2O reaction rate: Full-dimensional close-coupling results Manthe U, Matzkies F
5732 - 5735	Absolute measurement of the optical polarizability of C-60 Ballard A, Bonin K, Louderback J
5736 - 5749	Theoretical studies of the (X)over-tilde (2)Pi and (A)over-tilde (2)Sigma(+) states of the He center dot OH and Ne center dot OH complexes Lee HS, McCoy AB, Toczylowski RR, Cybulski SM
5750 - 5762	An ab initio direct-trajectory study of the photodissociation of ClOOCl Kaledin AL, Morokuma K
5763 - 5769	Ab initio investigation of the diaza-dicarbon CCNN molecule Hochlaf M
5770 - 5775	Oscillatory pump-probe signals from delocalized wave packets Ermoshin VA, Engel V, Meier C
5776 - 5783	Experimental and theoretical study of line mixing in methane spectra. IV. Influence of the temperature and of the band Pieroni D, Nguyen-Van-Thanh, Brodbeck C, Hartmann JM, Gabard T, Champion JP, Bermejo D, Domenech JL, Claveau C, Valentin A
5784 - 5790	Structure and stability of the N-hydroxyurea dimer: Post-Hartree-Fock quantum mechanical study Jabalameli A, Venkatraman R, Nowek A, Sullivan RH
5791 - 5803	A new method of calculation of Franck-Condon factors which includes allowance for anharmonicity and the Duschinsky effect: Simulation of the HeI photoelectron spectrum of ClO2 Mok DKW, Lee EPF, Chau FT, Wang DC, Dyke JM
5804 - 5811	Laser mass-resolved spectroscopy and theoretical study of methyl-p-aminobenzoate(H2O)(n) (n=2,3,4) complexes Fernandez JA, Longarte A, Unamuno I, Castano F
5812 - 5816	Potential energy curves and dipole transition moments to the ground state of the system Ar-*(3p(5)4s, P-3, P-1) plus Ne Petsalakis ID, Buenker RJ, Lieberman HP, Alekseyev AB, Devdariani AZ, Theodorakopoulos G
5817 - 5829	Phase equilibria in the polydisperse Zwanzig model of hard rods Clarke N, Cuesta JA, Sear R, Sollich P, Speranza A
5830 - 5835	Shift of the absorption spectrum of organic dyes due to saturation Marcano A, Melikechi N, Verde G
5836 - 5844	Dynamics of capillary evaporation. I. Effect of morphology of hydrophobic surfaces Luzar A, Leung K
5845 - 5852	Dynamics of capillary evaporation. II. Free energy barriers Leung K, Luzar A
5853 - 5867	Transition from simple to complex behavior of single molecule line shapes in disordered condensed phase Barkai E, Silbey R, Zumofen G
5868 - 5872	The frequency-dependent depolarization ratio of the low-frequency Raman scattering of two inorganic systems in their glassy, supercooled, and molten states Yannopoulos SN
5873 - 5878	The theory of chemically induced dynamic electron polarization for radical pair recombination in low dimensional space Shushin AI, Batchelor SN
5879 - 5890	Density functional theory analysis of the local chemical bonds in the periodic tantalum dichalcogenides TaX2 (X=S, Se, Te) Doublet ML, Remy S, Lemoigno F
5891 - 5900	Inelastic light scattering in B2O3 glasses with different thermal histories Surovtsev NV, Wiedersich J, Batalov AE, Novikov VN, Ramos MA, Rossler E
5901 - 5916	Rotational energy relaxation of individual rotational states in liquids Jang J, Stratt RM
5917 - 5923	Molecular dynamics investigation of thickness effect on liquid films Weng JG, Park S, Lukes JR, Tien CL
5924 - 5934	Ab initio determination of the melting point of aluminum by thermodynamic integration Jesson BJ, Madden PA
5935 - 5946	Structure and dynamics at the aluminum solid-liquid interface: An ab initio simulation Jesson BJ, Madden PA
5947 - 5953	The role of micro- and nanomorphology of rough silver surfaces of different nature in surface enhanced Raman scattering effect: A combined study of scanning force microscopy and low-frequency Raman modes Pignataro B, De Bonis A, Compagnini G, Sassi P, Cataliotti RS
5954 - 5957	Critical behavior of lattice polymers studied by Monte Carlo simulations Yan QL, de Pablo JJ
5958 - 5964	Unrestricted Hartree-Fock band structure calculations for polymers: Application to a cross-talk system Poulsen TD, Mikkelsen KV, Fripiat JG, Champagne B
5965 - 5970	Discotic amphiphiles Henderson JR
5971 - 5979	Do thermotropic biaxial nematics exist? A Monte Carlo study of biaxial Gay-Berne particles Berardi R, Zannoni C
5980 - 5985	Salt-induced volume phase transition of poly(N-isopropylacrylamide) gel Annaka M, Motokawa K, Sasaki S, Nakahira T, Kawasaki H, Maeda H, Amo Y, Tominaga Y
5986 - 5990	A density functional theory study of vibrational coupling between ribose and base rings of nucleic acids with ribosyl guanosine as a model system Pelmenschikov A, Hovorun DM, Shishkin OV, Leszczynski J
5991 - 6000	Fourier transform infrared study of the pressure and laser induced polymerization of solid acetylene Ceppatelli M, Santoro M, Bini R, Schettino V
6001 - 6010	Effect of electrostatic interactions on the dynamics of semiflexible monodisperse DNA fragments Liu H, Gapinski J, Skibinska L, Patkowski A, Pecora R
6011 - 6011	Two-parameter stochastic resonance in the absence of external signal for the photosensitive Belousov-Zhabotinsky reaction (vol 111, pg 9720, 1999) Zhong S, Jiang YJ, Xin HW