Journal of Chemical Physics

Journal of Chemical Physics, Vol.119, No.21 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (57 articles)

11001 - 11004	Accurate polymer polarizabilities with exact exchange density-functional theory Mori-Sanchez P, Wu Q, Yang WT
11005 - 11010	On the effects of assuming flow profiles in nonequilibrium simulations Delhommelle J, Petravic J, Evans DJ
11011 - 11016	An extended Heisenberg model for conjugated hydrocarbons. II. Kekule basis Wu J, Schmalz TG, Klein DJ
11017 - 11023	Equilibrium and nonequilibrium molecular dynamics methods for determining solid-liquid phase coexistence at equilibrium Ge JL, Wu GW, Todd BD, Sadus RJ
11024 - 11034	Density functional theory of nonlinear triplet response properties with applications to phosphorescence Tunell I, Rinkevicius Z, Vahtras O, Salek P, Helgaker T, Agren H
11035 - 11047	A Poisson-Boltzmann dynamics method with nonperiodic boundary condition Lu Q, Luo R
11048 - 11057	Phase corrected higher-order expression for surface hopping transition amplitudes in nonadiabatic scattering problems Moody MP, Ding F, Herman MF
11058 - 11063	Optimization of the semiclassical initial value representation of the exact quantum-mechanical real time propagator Zhang SS, Pollak E
11064 - 11079	Jones birefringence in gases: Ab initio electron correlated results for atoms and linear molecules Rizzo A, Coriani S
11080 - 11087	New developments in the Fourier transform Coulomb method: Efficient and accurate localization of the filtered core functions and implementation of the Coulomb energy forces Fusti-Molnar L
11088 - 11094	Orbital optimization: Density matrix-based procedure versus energy minimization Guihery N, Malrieu JP, Evangelisti S
11095 - 11098	Multiply subtractive generalized Kramers-Kronig relations: Application on third-harmonic generation susceptibility on polysilane Lucarini V, Saarinen JJ, Peiponen KE
11099 - 11112	Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13-15 elements Peterson KA
11113 - 11123	Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements Peterson KA, Figgen D, Goll E, Stoll H, Dolg M
11124 - 11129	Unusual pickup statistics of high-spin alkali agglomerates on helium nanodroplets Vongehr S, Kresin VV
11130 - 11134	Density-functional calculations of the structures, binding energies, and spin multiplicities of Fe-C clusters Noya EG, Longo RC, Gallego LJ
11135 - 11145	Structural and electronic properties of iron monoxide clusters FenO and FenO- (n=2-6): A combined photoelectron spectroscopy and density functional theory study Gutsev GL, Bauschlicher CW, Zhai HJ, Wang LS
11146 - 11151	A theoretical study of the Al-(SiO)(1,2) compounds Alikhani ME
11152 - 11158	Mixed quantum-classical study of energy transfer between H2O and a dipeptide Wang ML, Zhang JZH
11159 - 11171	Motional states of magnetic molecules and their coherent superposition Mainos C, Baudon J, Karam JC, Perales F, Robert J, Pirani F, Aquilanti V
11172 - 11179	A theoretical investigation on the mechanism and kinetics for the reaction of atomic O(P-3) with CH3CHCl2 Zhang QZ, Wang SK, Gu YS
11180 - 11185	The infrared absorption spectrum of the gas phase neutral benzoic acid monomer and dimer Bakker JM, Mac Aleese L, von Helden G, Meijer G
11186 - 11191	An intrinsic reaction coordinate calculation of the torsional potential in ethane: Comparison of the computationally and experimentally derived torsional transitions and the rotational barrier Halpern AM, Glendening ED
11192 - 11211	Collisional energy transfer probabilities of highly excited molecules from KCSI. III. Azulene: P(E',E) and moments of energy transfer for energies up to 40 000 cm(-1) via self-calibrating experiments Hold U, Lenzer T, Luther K, Symonds AC
11212 - 11220	Modeling energy transfer in molecular collisions: Statistical theory versus experiment for highly excited toluene and azulene Nilsson D, Nordholm S
11221 - 11227	Chemically induced ferromagnetic spin coupling: Electronic and geometric structures of chromium-oxide cluster anions, Cr2On- (n=1-3), studied by photoelectron spectroscopy Tono K, Terasaki A, Ohta T, Kondow T
11228 - 11240	Combined multidimensional anharmonic and parity violating effects in CDBrClF Quack M, Stohner J
11241 - 11248	Accurate potential energy surfaces for the study of lithium-hydrogen ionic reactions Martinazzo R, Tantardini GF, Bodo E, Gianturco FA
11249 - 11252	Negative absolute electron mobility, Joule cooling, and the second law Robson RE, Petrovic ZL, Raspopovic ZM, Loffhagen D
11253 - 11262	Empirical modeling of the peptide amide I band IR intensity in water solution Bour P, Keiderling TA
11263 - 11277	The role of electronic symmetry in charge-transfer-to-solvent reactions: Quantum nonadiabatic computer simulation of photoexcited sodium anions Smallwood CJ, Bosma WB, Larsen RE, Schwartz BJ
11278 - 11284	Delayed formation dynamics of HArF and HKrF in rare-gas matrices Bihary Z, Chaban GM, Gerber RB
11285 - 11297	An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution Iftimie R, Salahub D, Schofield J
11298 - 11305	Large scale molecular dynamics simulation of nucleation in supercooled NaCl Koishi T, Yasuoka K, Ebisuzaki T
11306 - 11317	A theoretical study on the anomalous pressure dependence of the transport properties of ionic liquids: Comparison among lithium bromide, silica, and water Yamaguchi T, Nagao A, Matsuoka T, Koda S
11318 - 11328	Electron-phonon interactions in the monoanions of fluoroacenes Kato T, Yamabe T
11329 - 11334	Langevin equation in momentum space Antoniou D, Schwartz SD
11335 - 11341	The superfluid transition in helium clusters Jortner J
11342 - 11349	A Kirkwood-Buff derived force field for sodium chloride in water Weerasinghe S, Smith PE
11350 - 11358	Nonequilibrium molecular-dynamics study of the vibrational energy relaxation of peptides in water Nguyen PH, Stock G
11359 - 11366	Magnesium: Comparison of density functional theory calculations with electron and x-ray diffraction experiments Friis J, Madsen GKH, Larsen FK, Jiang B, Marthinsen K, Holmestad R
11367 - 11373	Critical properties of molecular fluids from the virial series MacDowell LG, Menduina C, Vega C, de Miguel E
11374 - 11379	Molecular dynamics simulation of ion transport in moderately dense gases in an electrostatic field Balla G, Koutselos AD
11380 - 11395	Dressed molecule theory for liquids and solutions: An exact charge renormalization formalism for molecules with arbitrary charge distributions Ramirez R, Kjellander R
11396 - 11407	A set of molecular models for carbon monoxide and halogenated hydrocarbons Stoll J, Vrabec J, Hasse H
11408 - 11414	Quantum chemical modeling of photoabsorption and photoluminescence of the [AlO4](0) defect in bulk SiO2 Zyubin AS, Mebel AM, Lin SH
11415 - 11419	A two-dimensional Raman spectroscopic study on the structural changes of a polythiophene film during the cooling process Shen Y, Chen FE, Wu PY, Shi GQ
11420 - 11428	Deposition kinetics of colloidal particles at an interface: Interplay of diffusion and gravity Faraudo J, Bafaluy J, Senger B, Voegel JC, Schaaf P
11429 - 11436	Group-theoretical analysis of the electronic structure data for molecular ions C-60(N +/-) (I-h) derived from multipole expansion of the Coulomb interelectronic interactions Plakhutin BN
11437 - 11444	The effect of surface roughness on the adhesion of elastic plates with application to biological systems Persson BNJ, Gorb S
11445 - 11450	Enhancement of tracer diffusion in polypropylene glycol Wang CH, Gong SS
11451 - 11457	Lamellar ordering in computer-simulated block copolymer melts by a variety of thermal treatments Banaszak M, Woloszczuk S, Jurga S, Pakula T
11458 - 11466	Microscopic calculation of the static electric susceptibility of polyethylene Eilmes A, Munn RW, Mavrantzas VG, Theodorou DN, Gora A
11467 - 11474	Microscopic calculation of the energetics of ions in polyethylene Eilmes A, Munn RW, Gora A
11475 - 11483	Translocation of a polymer chain across a nanopore: A Brownian dynamics simulation study Tian P, Smith GD
11484 - 11486	Excess chemical potential and entropy for pure fluids Bomont JM
11487 - 11487	Basis set dependent SC alpha exchange-only and exchange-correlation calculations (vol 118, pg 8161, 2003) Gonzalez I, Gonzalez C, Karasiev VV, Ludena EV, Hernandez AJ