Journal of Chemical Physics

Journal of Chemical Physics, Vol.119, No.18 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (74 articles)

9333 - 9336	State-selected and state-to-state photoionization study of trichloroethene using the two-color infrared-vacuum ultraviolet scheme Woo HK, Wang P, Lau KC, Xing X, Chang C, Ng CY
9337 - 9340	Radical-radical reaction dynamics: The OH formation in the reaction of O(P-3) with propargyl radical, C3H3 Lee H, Joo SK, Kwon LK, Choi JH
9341 - 9343	Photodissociation of the OD radical at 226 and 243 nm Radenovic DC, van Roij AJA, Chestakov DA, Eppink ATJB, ter Meulen JJ, Parker DH, van der Loo MPJ, Groenenboom GC, Greenslade ME, Lester MI
9344 - 9354	Simulation algorithms for multidimensional nonlinear response of classical many-body systems Dellago C, Mukamel S
9355 - 9363	Bonding in the homologous series CsAu, CsAg, and CsCu studied at the 4-component density functional theory and coupled cluster levels Fossgaard O, Gropen O, Eliav E, Saue T
9364 - 9376	Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method Ivanic J
9377 - 9385	Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. II. Application to oxoMn(salen) and N2O4 Ivanic J
9386 - 9392	Geometry optimization in quantum Monte Carlo with solution mapping: Application to formaldehyde Schuetz CA, Frenklach M, Kollias AC, Lester WA
9393 - 9400	Relations among several nuclear and electronic density functional reactivity indexes Torrent-Sucarrat M, Luis JM, Duran M, Toro-Labbe A, Sola M
9401 - 9405	Fisher information in density functional theory Nagy A
9406 - 9411	An improved Monte Carlo method for direct calculation of the density of states Shell MS, Debenedetti PG, Panagiotopoulos AZ
9412 - 9427	Coarse-grained stochastic processes and kinetic Monte Carlo simulators for the diffusion of interacting particles Katsoulakis MA, Vlachos DG
9428 - 9443	A spectroscopy oriented configuration interaction procedure Neese F
9444 - 9454	Theoretical study of the structure of lithium clusters Fournier R, Cheng JBY, Wong A
9455 - 9460	Comparison of quantum and mixed quantum-classical semirigid vibrating rotor target studies for isotopic reactions H(D,T)+CH4 -> HH(D,T)+CH3 Cui Q, He X, Wang ML, Zhang JZH
9461 - 9468	Effect of collisions on one-color polarization spectroscopy of OH A (2)Sigma(+)-X (2)Pi Crichton HJ, Costen ML, McKendrick KG
9469 - 9475	Statistical evaporation of rotating clusters. II. Angular momentum distribution Parneix P, Calvo F
9476 - 9485	Velocity map imaging of the photodissociation of CF3I+ in the (A)over-tilde <-(X)over-tilde band Aguirre F, Pratt ST
9486 - 9490	Conformationally induced vibronic transitions in S-0 <- S-1 spectra of n-propylbenzene Panja SS, Chakraborty T
9491 - 9495	Infrared laser spectroscopy of CCO radical in the region of the C-C stretching fundamental Abusara Z, Sorensen TS, Moazzen-Ahmadi N
9496 - 9503	The pure rotational spectrum of TiF (X (4)Phi(r)): 3d transition metal fluorides revisited Sheridan PM, McLamarrah SK, Ziurys LM
9504 - 9512	Ab initio study of the O(D-1)+CH4(X (1)A(1))-> OH(X (2)Pi)+CH3(X (2)A(2)'') reaction: Ground and excited potential energy surfaces Hernando J, Millan J, Sayos R, Gonzalez M
9513 - 9522	Influence of the aliphatic chain on the (hydrogen-bonded) p-aminobenzonitrile complexes with methanol and ethanol Alejandro E, Landajo C, Longarte A, Fernandez JA, Castano F
9523 - 9531	Extended ab initio quantum mechanical/molecular mechanical molecular dynamics simulations of hydrated Cu2+ Schwenk CF, Rode BM
9532 - 9537	Rydberg electron transfer to CH3NO2: Lifetimes and characteristics of the product CH3NO2- ions Suess L, Parthasarathy R, Dunning FB
9538 - 9548	On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model Ayala R, Martinez JM, Pappalardo RR, Marcos ES
9549 - 9558	Theoretical study of fine and hyperfine interactions in N-3(+), N-3(center dot), and N-3(-) Prasad R
9559 - 9567	Cl--C6H6, Br--C6H6, and I--C6H6 anion complexes: Infrared spectra and ab initio calculations Loh ZM, Wilson RL, Wild DA, Bieske EJ, Zehnacker A
9568 - 9575	The relative reactivity of CH3D molecules with excited symmetric and antisymmetric stretching vibrations Yoon S, Holiday RJ, Sibert EL, Crim FF
9576 - 9589	High resolution ion imaging study of BrCl photolysis in the wavelength range 330-570 nm Beckert M, Wouters ER, Ashfold MNR, Wrede E
9590 - 9600	Potential energy surfaces for the (3)A'' and (3)A' electronic states of the O(P-3) plus HCl system Ramachandran B, Peterson KA
9601 - 9608	Quantum calculations of the rate constant for the O(P-3) plus HCl reaction on new ab initio (3)A('') and (3)A' surfaces Xie T, Bowman JM, Peterson KA, Ramachandran B
9609 - 9616	A magnetic resonance study of pore filling processes during spontaneous imbibition in Berea sandstone Chen Q, Gingras MK, Balcom BJ
9617 - 9627	Molecular dynamics study of the melting of nitromethane Agrawal PM, Rice BM, Thompson DL
9628 - 9632	Low-energy electron-energy-loss spectroscopy of electronic transitions in solid carbon dioxide Deschamps MC, Michaud M, Sanche L
9633 - 9639	Bonded hard-sphere theory and computer simulation of the equation of state of linear fused-hard-sphere fluids Largo J, Maeso MJ, Solana JR, Vega C, MacDowell LG
9640 - 9650	A closed reduced description of the kinetics of phase transformation in a lattice system based on Glauber's master equation Berim GO, Ruckenstein E
9651 - 9660	Transport properties of liquid para-hydrogen: The path integral centroid molecular dynamics approach Yonetani Y, Kinugawa K
9661 - 9666	Negative tails in the velocity correlation function of supercooled liquids De Santis A, Ercoli A, Rocca D
9667 - 9672	Particle packing in soft- and hard-potential liquids Vieira PA, Lacks DJ
9673 - 9685	A many-body interatomic potential for ionic systems: Application to MgO Tangney P, Scandolo S
9686 - 9702	Theory of solutions in the energy representation. III. Treatment of the molecular flexibility Matubayasi N, Nakahara M
9703 - 9709	Electronic absorption spectra of B-3 and B-3(-) in neon matrices and ab initio analysis of the vibronic structure Wyss M, Riaplov E, Batalov A, Maier JP, Weber T, Meyer W, Rosmus P
9710 - 9718	Effects of vibrational relaxation on the photodesorption of NO from Pt(111): A density matrix study Abe A, Yamashita K
9719 - 9728	Molecular dynamics simulations of the adsorption of industrial relevant silane molecules at a zinc oxide surface Kornherr A, Hansal S, Hansal WEG, Besenhard JO, Kronberger H, Nauer GE, Zifferer G
9729 - 9736	Interaction of CO with the stoichiometric RuO2(110) surface Kim SH, Paulus UA, Wang Y, Wintterlin J, Jacobi K, Ertl G
9737 - 9744	Oxygen ion migration in orthorhombic LaMnO3-delta Woodley SM, Gale JD, Battle PD, Catlow CRA
9745 - 9754	Molecular-dynamics simulation of forces between nanoparticles in a Lennard-Jones liquid Qin Y, Fichthorn KA
9755 - 9764	Nucleation of liquid bridges and bubbles in nanoscale capillaries Vishnyakov A, Neimark AV
9765 - 9770	On configuration of exchanged La3+ on ZSM-5: A theoretical approach to the improvement in hydrothermal stability of La-modified ZSM-5 zeolite Yang G, Wang Y, Zhou DH, Zhuang JQ, Liu XC, Han XW, Bao XH
9771 - 9776	Local clusters and defects in one-dimensional gold wires Hui L, Pederiva F, Wang GH, Wang BL
9777 - 9782	Temperature effects on the vibronic spectra of BEH-PPV conjugated polymer films Oliveira FAC, Cury LA, Righi A, Moreira RL, Guimaraes PSS, Matinaga FM, Pimenta MA, Nogueira RA
9783 - 9794	A density functional view of transition state theory: Simulating the rates at which Si adatoms hop on a silicon surface Somasi S, Khomami B, Lovett R
9795 - 9803	Photoinduced charge-transfer reaction at surfaces. II. HBr center dot center dot center dot Na-n/LiF(001)+hv(610 nm)-> Br-Nan+/LiF(001)+H(g) Dobrin S, He H, Naumkin FY, Polanyi JC, Raspopov SA
9804 - 9808	Ordered binary monolayer composed of two organic molecules: Copper-phthalocyanine and 3,4,9,10-perylene-tetra-carboxylic-dianhydride on Cu(111) Bobisch C, Wagner T, Bannani A, Moller R
9809 - 9817	Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies Senthilkumar K, Grozema FC, Bickelhaupt FM, Siebbeles LDA
9818 - 9828	Direct and precursor-mediated hyperthermal abstractive chemisorption of Cl-2/Al(111) Poon GC, Grassman TJ, Gumy JC, Kummel AC
9829 - 9841	CO2 desorption dynamics on specified sites and surface phase transitions of Pt(110) in steady-state CO oxidation Rzeznicka I, Moula MG, de la Garza LM, Ohno Y, Matsushima T
9842 - 9850	Theoretical analysis for the determination of surface composition in molten Ga-Bi metal alloys by rare gas scattering Dai JZ, Manson JR
9851 - 9857	Many-body interactions in liquid methanol and its liquid/vapor interface: A molecular dynamics study Dang LX, Chang TM
9858 - 9870	Criteria for formation of metallic glasses: The role of atomic size ratio Lee HJ, Cagin T, Johnson WL, Goddard WA
9871 - 9876	Time-dependent diffusion coefficient as a probe of the permeability of the pore wall Sen PN
9877 - 9887	Homogeneous nucleation in inhomogeneous media. I. Nucleation in a temperature gradient Reguera D, Rubi JM
9888 - 9893	Homogeneous nucleation in inhomogeneous media. II. Nucleation in a shear flow Reguera D, Rubi JM
9894 - 9902	Influence of monomer sequence on microstructure of nonadditive hard chain copolymers: Simulation and equation of state Alsunaidi A, Abu-Sharkh BF
9903 - 9913	Mode structure of diffusive transport in hydroxypropylcellulose : water Phillies GDJ, O'Connell R, Whitford P, Streletzky KA
9914 - 9919	Hydrodynamic properties of rodlike and disklike particles in dilute solution Ortega A, de la Torre JG
9920 - 9924	Maximum likelihood trajectories from single molecule fluorescence resonance energy transfer experiments Schroder GF, Grubmuller H
9925 - 9932	Equilibrium properties of confined single-chain homopolymers Maury-Evertsz JR, Estevez LA, Lopez GE
9933 - 9946	A Monte Carlo study of the chiral columnar organizations of dissymmetric discotic mesogens Berardi R, Cecchini M, Zannoni C
9947 - 9955	The free energy landscape and dynamics of met-enkephalin Evans DA, Wales DJ
9956 - 9965	Segmental and terminal dynamics in miscible polymer mixtures: Tests of the Lodge-McLeish model He YY, Lutz TR, Ediger MD
9966 - 9967	Electron transfer through interfacial water layer studied by scanning tunneling microscopy (vol 108, pg 4367, 1998) Hong YA, Hahn JR, Kang H
9968 - 9968	Correlation function-based finite-difference time-domain method for simulating ultrashort pulse propagation. I. Formalism (vol 119, pg 1590, 2003) Gruetzmacher JA