Journal of Chemical Physics

Journal of Chemical Physics, Vol.117, No.1 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (56 articles)

1 - 4	Quantum chemical study of pi-pi stacking interactions of the bacteriochlorophyll dimer in the photosynthetic reaction center of Rhodobacter sphaeroides Wang YL, Hu XC
5 - 8	Depolarization as a probe for ultrafast reorientation of diatomics in condensed phase: ClF versus I-2 in rare gas solids Bargheer M, Guhr M, Schwentner N
9 - 12	Structure of the exact wave function. V. Iterative configuration interaction method for molecular systems within finite basis Nakatsuji H, Ehara M
13 - 26	A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation Cammi R, Frediani L, Mennucci B, Tomasi J, Ruud K, Mikkelsen KV
27 - 36	Bessel discrete variable representation bases Littlejohn RG, Cargo M
37 - 42	An Airy discrete variable representation basis Littlejohn RG, Cargo M
43 - 54	New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution Cossi M, Scalmani G, Rega N, Barone V
55 - 58	On the oscillator strength sums S(+/- 1) of atoms and ions Koga T, Matsuyama H
59 - 66	Tetrahedrally invariant discrete variable representation basis on the sphere Cargo M, Littlejohn RG
67 - 71	Variational density matrix functional theory calculations with the lowest-order Yasuda functional Cioslowski J, Pernal K
72 - 81	Correlation in time-dependent density-functional theory Hessler P, Maitra NT, Burke K
82 - 94	Theoretical and experimental studies of the structures of 12-, 13-, and 14-atom bimetallic nickel/aluminum clusters Rexer EF, Jellinek J, Krissinel EB, Parks EK, Riley SJ
95 - 99	Locating the Al atom in Ni14Al-Ni19Al clusters Parks EK, Rexer EF, Riley SJ
100 - 109	Stereodynamics and control effects in the ultraviolet photolysis of Ar-HBr Prosmiti R, Garcia-Vela A
110 - 117	The hydration structure of the lithium ion Loeffler HH, Rode BM
118 - 123	Electronic and rotational energy transfer in F(P-2(1/2))+H-2 collisions at ultracold temperatures Krems R, Dalgarno A
124 - 131	Dissociation dynamics of gauche and anti conformations of 1-iodopropane ions prepared selectively by vacuum-ultraviolet mass-analyzed threshold ionization spectrometry: Photodissociation at 426 and 355 nm Park ST, Kim MS
132 - 141	Guided ion beam studies of the reaction of Ni-n(+) (n=2-16) with D-2: Nickel cluster-deuteride bond energies Liu FY, Liyanage R, Armentrout PB
142 - 152	High-spin electronic interaction of small lithium and sodium cluster formation in the excited states Hotta S, Doi K, Nakamura K, Tachibana A
153 - 160	Photodissociation dynamics of cyclopropane at 157 nm Wang CC, Lee YT, Lin JJ, Shu J, Lee YY, Yang XM
161 - 165	Absolute cross sections for electron impact ionization of NO2 Jiao CQ, DeJoseph CA, Garscadden A
166 - 171	Resonance and reversibility of vibrational relaxation of HF in high temperature Ar bath gas Krems RV, Buchachenko AA, Markovic N, Nordholm S
172 - 176	Time-dependent quantum wave packet study of H+HCN -> H-2+CN reaction Ma WY, Han KL, Wang ML, Zhang JZH
177 - 186	Photoexcitation of LiH2+ from selected initial states: A time-dependent model Satta M, Bodo E, Martinazzo R, Gianturco FA
187 - 196	Perturbation-facilitated optical-optical double resonance spectroscopy of the h0(u)(-)(P-3(1)) and H1(u)(P-3(1)) ion-pair states of I-2 Motohiro S, Nakajima S, Ishiwata T
197 - 204	Electron impact ionization of water molecule Champion C, Hanssen J, Hervieux PA
205 - 219	Electronic structure and bonding in metal porphyrins, metal=Fe, Co, Ni, Cu, Zn Liao MS, Scheiner S
220 - 225	Near-criticality in dilute binary mixtures: Distribution of azulene between coexisting liquid and vapor carbon dioxide Bronstein L, Fernandez DP, Fernandez-Prini R
226 - 237	Reactivity of Ti(IV) sites in Ti-zeolites: An embedded cluster approach Damin A, Bordiga S, Zecchina A, Lamberti C
238 - 247	Broad Raman scattering and luminescence in beta-carotene solution Nakamura R, Yamamoto S, Nakahara J
248 - 257	Monte Carlo microsolvation simulations for excited states using a mixed-Hamiltonian model with polarizable and vibrating waters: Applications to the blueshift of the H2CO (1)(pi(*)<-n) excitation Kawashima Y, Dupuis M, Hirao K
258 - 265	Binary reaction of nonpassively advected particles immersed in turbulent flows Reigada R, Sagues F, Sancho JM
266 - 276	On the Chemla effect in molten alkali nitrates Ribeiro MCC
277 - 281	Three-body hypernetted-chain equation and its numerical solution Kim K, Munakata T
282 - 287	Phase relaxation in a many-body system of diffusing spins: Slow motional limit Nevzorov AA, Freed JH
288 - 296	Statistical mechanical models with effective potentials: Definitions, applications, and thermodynamic consequences Stillinger FH, Sakai H, Torquato S
297 - 307	Equi-g(r) sequence of systems derived from the square-well potential Sakai H, Stillinger FH, Torquato S
308 - 320	In situ structural properties of N-2-, O-2-, and air-clathrates by neutron diffraction Chazallon B, Kuhs WF
321 - 330	Spontaneous dissociation of a conjugated molecule on the Si(100) surface Lin R, Galili M, Quaade UJ, Brandbyge M, Bjornholm T, Esposti AD, Biscarini F, Stokbro K
331 - 336	Critical exponents of a two-reaction model between monomers da Costa EC, Figueiredo W
337 - 345	Canonical Monte Carlo simulations of the fluctuating-charge molecular water between charged surfaces Yang KL, Yiacoumi S, Tsouris C
346 - 352	Mechanism of low-energy electron stimulated desorption of O-from hydrogenated and hydrogen-free diamond surfaces exposed to activated oxygen Laikhtman A, Le Coat Y, Hamou MH, Azria R, Hoffman A
353 - 361	Small gold clusters on stoichiometric and defected TiO2 anatase (101) and their interaction with CO: A density functional study Vittadini A, Selloni A
362 - 368	Surface anchoring on layers of grafted liquid-crystalline chain molecules: A computer simulation Lange H, Schmid F
369 - 375	Confined water in the low hydration regime Gallo P, Rapinesi M, Rovere M
376 - 384	Effects of solute properties and concentrations on liquid crystals: N-(4-ethoxybenzylidene)-2,6-dideutero-4-n-butylaniline Syvitski RT, Pau MYM, Burnell EE
385 - 395	Crystal orbital calculation of coupled-perturbed Hartree-Fock dynamic (hyper)polarizabilities for polydiacetylene and polybutatriene Gu FL, Aoki Y, Bishop DM
396 - 406	A pulsed field gradient nuclear magnetic resonance study of a ternary homopolymer/diblock copolymer blend in the bicontinuous microemulsion phase Groger S, Rittig F, Stallmach F, Almdal K, Stepanek P, Papadakis CM
407 - 412	Electrostatic potential of mean force between charged bovine serum albumin molecules in aqueous NaCl solutions by hypernetted-chain integral equation Lin YZ, Li YG, Lu JF
413 - 426	Interparticle correlations due to electrostatic interactions: A small angle x-ray and dynamic light scattering study. I. Apoferritin Haussler W, Wilk A, Gapinski J, Patkowski A
427 - 440	Network viscoelastic behavior in poly(ethylene oxide) melts: Effects of temperature and dissolved LiClO4 on network structure and dynamic behavior Walter R, Selser JC, Smith M, Bogoslovov R, Piet G
441 - 447	Dynamic percolation theory for particle diffusion in a polymer network Durr O, Volz T, Dieterich W, Nitzan A
448 - 453	Stability of the nematic phase of 4-n-pentyl-4'-cyanobiphenyl studied by computer simulation using a hybrid model Cacelli I, Campanile S, Prampolini G, Tani A
454 - 461	The role of long-lived dark states in the photoluminescence dynamics of phenylene vinylene conjugated polymers Lim SH, Bjorklund TG, Gaab KM, Bardeen CJ
462 - 480	Association of two semiflexible polyelectrolytes by interchain linkers: Theory and simulations Borukhov I, Lee KC, Bruinsma RF, Gelbart WM, Liu AJ, Stevens MJ
481 - 500	Concentration fluctuation in binary polymer blends: chi parameter, spinodal and Ginzburg criterion Wang ZG