Journal of Chemical Physics

Journal of Chemical Physics, Vol.118, No.11 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (57 articles)

4775 - 4777	Natural transition orbitals Martin RL
4778 - 4780	On the determination of molecular orientation from polarized imaging in second-harmonic microscopy Bordo VG, Kato T
4781 - 4783	Comments on the quantum Monte Carlo method and the density matrix theory Politi JRD, Custodio R
4784 - 4790	An arbitrary Lagrangian-Eulerian approach to solving the quantum hydrodynamic equations of motion: Equidistribution with "smart" springs Trahan CJ, Wyatt RE
4791 - 4806	An initial value representation semiclassical approach for the study of molecular systems with geometric constraints Harland BB, Roy PN
4807 - 4818	The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals Shao YH, Head-Gordon M, Krylov AI
4819 - 4831	Molecular integrals over the gauge-including atomic orbitals Ishida K
4832 - 4848	Cumulant approach to the direct calculation of reduced density matrices: A critical analysis Nooijen M, Wladyslawski M, Hazra A
4849 - 4860	G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry Henry DJ, Sullivan MB, Radom L
4861 - 4871	Three electrons in a harmonic oscillator potential: Pairs versus single particles Taut M, Pernal K, Cioslowski J, Staemmler V
4872 - 4877	Charge transfer for the ground state O+(S-4) ion in collisions with H-2 molecules Pichl L, Li Y, Liebermann HP, Buenker RJ, Kimura M
4878 - 4895	Variation with the intermolecular distance of properties dependent on the electron density in cyclic dimers with two hydrogen bonds Galvez O, Gomez PC, Pacios LF
4896 - 4904	Calculating energy levels of isomerizing tetra-atomic molecules. I. The rovibrational bound states of Ar2HF Kozin IN, Law MM, Hutson JM, Tennyson J
4905 - 4912	Simple model potential and model wave functions for (Na, K, Rb, Cs)-H molecules Patil SH, Tang KT
4913 - 4919	Negative ion photoelectron spectra simulation of V3O from a density functional study Calaminici P, Koster AM, Salahub DR
4920 - 4928	Ab initio direct dynamics studies on the reactions of H atoms with CH3Cl and CH3Br Sheng L, Li ZS, Liu JY, Xiao JF, Sun CC
4929 - 4937	Mass analyzed threshold ionization spectroscopy of N-methylaniline, N-ethylaniline, and N,N-dimethylaniline cations: Influence of N-alkyl substitution on the ionization energy and molecular vibration Wu RH, Lin JL, Lin J, Yang SC, Tzeng WB
4938 - 4944	Reaction pathway and energy disposal of the CaH product in the reaction of Ca(4s4p P-1(1))+CH4 -> CaH(X (2)Sigma(+))+CH3 Chen JJ, Song YW, Lin KC, Hung YM
4945 - 4953	Dominant structural motifs of NO-center dot(H2O)(n) complexes: Infrared spectroscopic and ab initio studies Myshakin EM, Jordan KD, Robertson WH, Weddle GH, Johnson MA
4954 - 4969	Rotationally resolved (B)over-tilde-(X)over-tilde electronic spectra of both conformers of the 1-propoxy radical Gopalakrishnan S, Carter CC, Zu L, Stakhursky V, Tarczay G, Miller TA
4970 - 4975	An ab initio study of excited states of U and UF Fedorov DG, Nakajima T, Hirao K
4976 - 4983	The van der Waals potentials between all the rare gas atoms from He to Rn Tang KT, Toennies JP
4984 - 4986	On the dipole moment of the ground state X-3 Delta of iron carbide, FeC Tzeli D, Mavridis A
4987 - 4992	A quantum Monte Carlo and density functional theory study of the electronic structure of peroxynitrite anion Harkless JAW, Rodriguez JH, Mitas L, Lester WA
4993 - 4998	Phase transitions and tricriticality in the lattice restricted primitive model supplemented by short-range interactions Diehl A, Panagiotopoulos AZ
4999 - 5010	Stochastic chemical kinetics and the quasi-steady-state assumption: Application to the Gillespie algorithm Rao CV, Arkin AP
5011 - 5027	Effects of molecular rotation on densities in doped He-4 clusters Patel MV, Viel A, Paesani F, Huang P, Whaley KB
5028 - 5037	Calculation of vapor pressure isotope effects in the rare gases and their mixtures using an integral equation theory Lopes JNC, Padua AAH, Rebelo LPN, Bigeleisen J
5038 - 5044	A systematic study of spirals and spiral turbulence in a reaction-diffusion system Guo HY, Li L, Qi QY, Liu J, She ZS
5045 - 5052	Free-volume theory of the freezing of polydisperse hard-sphere mixtures: Initial preparation, fractionation, and terminal polydispersity Xu H, Baus M
5053 - 5064	Thermodynamic properties and structure of the liquid-vapor interface: A neoclassical Redlich-Kwong model Carey VP
5065 - 5070	Molecular dynamics simulations of Hg2+ in aqueous solution including N-body effects Kritayakornupong C, Rode BM
5071 - 5081	Secondary echoes in three-frequency nuclear quadrupole resonance of spin-1 nuclei Sauer KL, Suits BH, Garroway AN, Miller JB
5082 - 5086	An atomistic simulation study of a solid monolayer and trilayer of n-hexane on graphite Krishnan M, Balasubramanian S, Clarke S
5087 - 5093	State-specific photochemistry of SiCl4 condensed on Si(100) with synchrotron radiation Chen JM, Lu KT, Lee JM
5094 - 5097	Size dependent phase stability of carbon nanoparticles: Nanodiamond versus fullerenes Barnard AS, Russo SP, Snook IK
5098 - 5105	Theoretical study of the UV-induced desorption of molecular oxygen from the reduced TiO2 (110) surface de Lara-Castells MP, Krause JL
5106 - 5114	Heterogeneous nucleation and wetting of water thin films on a metal surface: A study by optical second harmonic generation Yang MC, Dai HL
5115 - 5131	The origin of soft vibrational modes of alkanes adsorbed on Cu: An experimental and theoretical investigation Fosser KA, Nuzzo RG, Bagus PS, Woll C
5132 - 5142	Interactions and structure of poly(dimethylsiloxane) at silicon dioxide surfaces: Electronic structure and molecular dynamics studies Tsige M, Soddemann T, Rempe SB, Grest GS, Kress JD, Robbins MO, Sides SW, Stevens MJ, Webb E
5143 - 5156	Long time dynamics of Met-enkephalin: Tests of mode-coupling theory and implicit solvent models Shen MY, Freed KF
5157 - 5161	The effects of added salt on the second virial coefficients of the complete proteome of E-coli Sear RP
5162 - 5166	Fluctuations in entanglements of polymer liquids Schieber JD
5167 - 5173	Liquidlike structures in dilute suspensions of charged liposomes Haro-Perez C, Quesada-Perez M, Callejas-Fernandez J, Casals E, Estelrich J, Hidalgo-Alvarez R
5174 - 5184	Polymer escape through a nanopore Muthukumar M
5185 - 5194	Effect of secondary structure on protein aggregation: A replica exchange simulation study Bratko D, Blanch HW
5195 - 5200	Quiescent and flow-induced transitional behavior of hydroxypropylcellulose solutions Grizzuti N, Maffettone PL
5201 - 5212	Design of toy proteins capable of rearranging conformations in a mechanical fashion Borovinskiy AL, Grosberg AY
5213 - 5223	Isotropic-nematic phase equilibria of polydisperse hard rods: The effect of fat tails in the length distribution Speranza A, Sollich P
5224 - 5240	Phonons in colloidal systems Penciu RS, Kriegs H, Petekidis G, Fytas G, Economou EN
5241 - 5247	Monte Carlo simulation on the glass transition of free-standing atactic polypropylene thin films on a high coordination lattice Xu GQ, Mattice WL
5248 - 5259	A boot-strap Poisson-Boltzmann theory for the structure and thermodynamics of charged colloidal solutions Petris SN, Chan DYC, Linse P
5260 - 5262	Absolute charge transfer cross sections for the state-selected reactions O+(D-2,P-2)+O-2 Li X, Ng CY
5263 - 5264	Comment on "Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids" [J. Chem. Phys. 116, 10297 (2002)] Doye JPK, Wales DJ
5265 - 5266	Reply to "Comment on'Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids' " [J. Chem. Phys. 118, 5263 (2002)] Angelani L, Di Leonardo R, Ruocco G, Scala A, Sciortino F
5267 - 5267	Photodissociation spectroscopy and dynamics of Mg+-formaldehyde (vol 117, pg 6970, 2002) Lu WY, Wong TH, Sheng Y, Kleiber PD
5268 - 5268	Pressure and temperature dependence of the melt segmental dynamics of cis-1,4-polyisoprene via time resolved optical spectroscopy (vol 117, pg 7774, 2002) Punchard BJ, Adolf DB