Journal of Chemical Physics

Journal of Chemical Physics, Vol.117, No.2 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (46 articles)

503 - 506	Evolution of populations in a multi-collision environment: Towards a quantum state resolved model of dis-equilibrium Marsh RJ, McCaffery AJ
507 - 517	Kinetics of reversible diffusion influenced reactions: The self-consistent relaxation time approximation Gopich IV, Szabo A
518 - 532	Theoretical investigations of I=5/2 quadrupolar spin dynamics in the sudden-passage regime Walls JD, Lim KH, Logan JW, Urban JT, Jerschow A, Pines A
533 - 540	Analysis of the molecular density: STO densities Rico JF, Lopez R, Ema I, Ramirez G
541 - 556	Electrostatics on particles: Phenomenological and orientational density functional theory approach HaDuong T, Phan S, Marchi M, Borgis D
557 - 566	On a debate over the simulation and mapping of physical clusters in small cells Reiss H, Djikaev Y, Bowles RK
567 - 580	Calculating electron current in a tight-binding model of a field-driven molecular wire: Application to xylyl-dithiol Tikhonov A, Coalson RD, Dahnovsky Y
581 - 592	Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules Autschbach J, Patchkovskii S, Ziegler T, van Gisbergen SJA, Baerends EJ
593 - 605	Flexible transition state theory for a variable reaction coordinate: Derivation of canonical and microcanonical forms with angular momentum conservation Robertson SH, Wardlaw DM, Wagner AF
606 - 614	Structural and electronic properties of Ge-n(m-) and KGen-Zintl anions (n=3-10; m=2-4) from density functional theory Li SD, Guo QL, Zhao XF, Wu HS, Jin ZH
615 - 627	The N-2-N-2 system: An experimental potential energy surface and calculated rotovibrational levels of the molecular nitrogen dimer Aquilanti V, Bartolomei M, Cappelletti D, Carmona-Novillo E, Pirani F
628 - 635	The lowest 1(P-3(J)) and 2(P-3(2)) ion-pair states of ClF: Nonadiabatic effects and emission spectra Kokh DB, Alekseyev AB, Li Y, Buenker RJ
636 - 646	Femtosecond laser pulse control of electron transfer processes Mancal T, Kleinekathofer U, May V
647 - 652	Free radicals in superfluid liquid helium nanodroplets: A pyrolysis source for the production of propargyl radical Kupper J, Merritt JM, Miller RE
653 - 665	Velocity map imaging of ion-molecule reaction products: Co+(F-3(4))+isobutane Reichert EL, Thurau G, Weisshaar JC
666 - 669	Vibrational energy levels of methyl cation Yu HG, Sears TJ
670 - 679	New analytical ((2)A',(4)A') surfaces and theoretical rate constants for the N(S-4)+O-2 reaction Sayos R, Oliva C, Gonzalez M
680 - 692	The lowest doublet and quartet potential energy surfaces involved in the N(S-4)+O-2 reaction. II. Ab initio study of the C-2v-symmetry insertion mechanism Gonzalez M, Oliva C, Sayos R
693 - 705	Observation and analysis of the infrared spectra of O-2-HF near 3950 cm(-1) and O-2-DF near 2900 cm(-1) Fawzy WM, Lovejoy CM, Nesbitt DJ, Hougen JT
706 - 708	Structure, electronic properties, and vibrational spectra of the water octamer with an extra electron: Ab initio study Lee HM, Kim KS
709 - 718	Cluster nucleation effects in CO(Ar)(n): A stochastic analysis Paesani F, Gianturco FA
719 - 726	Vibrational excitation and energy redistribution after ultrafast internal conversion in 4-nitroaniline Kozich V, Werncke W, Dreyer J, Brzezinka KW, Rini M, Kummrow A, Elsaesser T
727 - 739	Cumulative reaction probability by constrained dynamics: H transfer in HCN, H2CO, and H3CO Baloitcha E, Lasorne B, Lauvergnat D, Dive G, Justum Y, Desouter-Lecomte M
740 - 750	Amide I vibrational modes in glycine dipeptide analog: Ab initio calculation studies Cha SY, Ham SH, Cho MH
751 - 755	pi-hydrogen bonding between water and aromatic hydrocarbons at high temperatures and pressures Furutaka S, Ikawa S
756 - 765	Scaling for mixtures of hard ions and dipoles in the mean spherical approximation Blum L
766 - 778	Time-resolved scavenging and recombination dynamics from l : e(-) caged pairs Kloepfer JA, Vilchiz VH, Lenchenkov VA, Chen XY, Bradforth SE
779 - 787	Right and wrong near critical endpoints Fisher ME, Kim YC
788 - 799	Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies Margetis D, Kaxiras E, Elstner M, Frauenheim T, Manaa MR
800 - 807	Adsorption of water on the BaF2(111) surface Nutt DR, Stone AJ
808 - 818	Transport diffusion of liquid water and methanol through membranes Zhang QX, Zheng J, Shevade A, Zhang LZ, Gehrke SH, Heffelfinger GS, Jiang SY
819 - 824	Origin and consequences of aromatic back-bonding at a transition metal surface: Benzyne on Ir{100} Yamagishi S, Jenkins SJ, King DA
825 - 833	Structure and energetics of alkanethiol adsorption on the Au(111) surface Yourdshahyan Y, Rappe AM
834 - 841	Angular and energy distributions of D-2 molecules desorbing from sulfur and oxygen modified V(111) surfaces Eibl C, Winkler A
842 - 850	Excited-state dynamics of alizarin-sensitized TiO2 nanoparticles from resonance Raman spectroscopy Shoute LCT, Loppnow GR
851 - 856	What can a scanning tunneling microscope image do for the insulating alkanethiol molecules on Au(111) substrates? Zeng CG, Li B, Wang B, Wang HQ, Wang KD, Yang JL, Hou JG, Zhu QS
857 - 865	Quasielastic neutron scattering of propylene glycol and its 7-mer confined in clay Swenson J, Howells WS
866 - 871	Influence of protective layers on the blinking of fluorescent single molecules observed by confocal microscopy and scanning near field optical microscopy Vargas F, Hollricher O, Marti O, de Schaetzen G, Tarrach G
872 - 884	Ab initio molecular dynamics simulation of the H/InP(100)-water interface Gayathri N, Izvekov S, Voth GA
885 - 896	A vibrational spectroscopic investigation of the CO+O-2 reaction on Pt{110} Miners JH, Cerasari S, Efstathiou V, Kim M, Woodruff DP
897 - 901	Effect of polydispersity on Brownian-particle trapping by clusters of traps Makhnovskii YA, Sheu SY, Yang DY, Lin SH
902 - 908	Crossover between strong- and weak-field critical adsorption and the determination of the universal exponent eta(perpendicular to) Nickel B, Schlesener F, Donner W, Dosch H, Detlefs C
909 - 913	Excited-state absorption of Cr3+ in Cs2NaScCl6 Wenger OS, Gudel HU, Kuck S
914 - 924	Corrections to scaling in the hydrodynamic properties of dilute polymer solutions Dunweg B, Reith D, Steinhauser M, Kremer K
925 - 943	Time and length scales of polymer melts studied by coarse-grained molecular dynamics simulations Padding JT, Briels WJ
944 - 957	The effect of position along the chain on the dynamic properties of hard chain segments McCormick JA, Hall CK, Khan SA