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31.
Acosta D Athanas M Masek G Paar H Bean A Gronberg J Kutschke R Menary S Morrison RJ Nakanishi S Nelson HN Nelson TK Richman JD Ryd A Tajima H Schmidt D Sperka D Witherell MS Procario M Yang S Balest R Cho K Daoudi M Ford WT Johnson DR Lingel K Lohner M Rankin P Smith JG Alexander JP Bebek C Berkelman K Besson D Browder TE Cassel DG Cho HA Coffman DM Drell PS Ehrlich R Galik RS Garcia-Sciveres M Geiser B Gittelman B Gray SW Hartill DL Heltsley BK Jones CD Jones SL Kandaswamy J Katayama N Kim PC 《Physical review D: Particles and fields》1994,49(11):5690-5700
32.
33.
Asner DM Athanas M Bliss DW Brower WS Masek G Paar HP Gronberg J Korte CM Kutschke R Menary S Morrison RJ Nakanishi S Nelson HN Nelson TK Qiao C Richman JD Roberts D Ryd A Tajima H Witherell MS Balest R Cho K Ford WT Lohner M Park H Rankin P Smith JG Alexander JP Bebek C Berger BE Berkelman K Bloom K Browder TE Cassel DG Cho HA Coffman DM Crowcroft DS Dickson M Drell PS Dumas DJ Ehrlich R Elia R Gaidarev P Garcia-Sciveres M Gittelman B Gray SW Hartill DL Heltsley BK Henderson S Jones CD 《Physical review D: Particles and fields》1996,53(3):1039-1050
34.
Bean A Gronberg J Kutschke R Menary S Morrison RJ Nelson H Richman J Tajima H Schmidt D Sperka D Witherell M Procario M Yang S Daoudi M Ford WT Johnson DR Lingel K Lohner M Rankin P Smith JG Alexander JP Bebek C Berkelman K Besson D Browder TE Cassel DG Coffman DM Drell PS Ehrlich R Galik RS Garcia-Sciveres M Geiser B Gittelman B Gray SW Hartill DL Heltsley BK Honscheid K Jones C Kandaswamy J Katayama N Kim PC Kreinick DL Ludwig GS Masui J Mevissen J Mistry NB Ng CR Nordberg E O'Grady C 《Physical review letters》1993,70(2):138-142
35.
Based on the formalism of Miller, Schwartz, and Tromp [J. Chem. Phys. 79, 4889(1983)], we derive a new expression for the thermal rate constant for a chemical reaction. The expression involves an unperturbed, i.e., reactant or product channel Boltzmann operator for the imaginary time propagation, making it possible to compute efficiently the rate constant for a range of temperatures. We illustrate numerical aspects with an extensive study of the one-dimensional Eckart barrier problem, as well as a study of the three-dimensional (J = 0) D + H2 problem. 相似文献
36.
Haas P Hempstead M Jensen T Kagan H Kass R Behrends S Gentile T Guida JM Guida JA Morrow F Poling R Rosenfeld C Thorndike EH Tipton P Besson D Green J Namjoshi R Sannes F Skubic P Stone R Bortoletto D Chen A Goldberg M Horwitz N Jawahery A Lubrano P Moneti GC Trahern CG van Hecke H Csorna SE Garren L Mestayer MD Panvini RS Word GB Yi X Alam MS Bean A Ferguson T Avery P Bebek C Berkelman K Blucher E Cassel DG Copie T DeSalvo R DeWire JW Ehrlich R Galik RS Gilchriese MG Gittelman B Gray SW 《Physical review letters》1985,55(12):1248-1251
37.
Beltrami I Bylsma BG DeBonte R Gan KK Koltick D Loeffler FJ Low EH McIlwain RL Miller DH Ng CR Ong PP Rangan LK Shibata EI Wilson RJ Derrick M Fernandez E Fries R Hyman L Kooijman P Loos JS Musgrave B Price LE Schlereth J Sugano K Weiss JM Wood DE Baranko G Baringer P Blockus D Brabson B Forden GE Gray SW Jung C Neal H Ogren H Rust DR Valdata-Nappi M Akerlof C Bonvicini G Chapman J Errede D Harnew N Kesten P Kooijman S Meyer DI Nitz D Rubin D Seidl AA Thun R Trinko T Willutzky W Cork B Keller L 《Physical review letters》1985,54(16):1775-1778
38.
Second-order perturbation theory is used to calculate spherical harmonic coefficients of the angular pair correlation function g(rω1ω2) for a liquid in which the molecules interact with a pair potential that is the sum of Lennard-Jones and quadrupole-quadrupole parts. The theory is compared with both molecular dynamics results and with the predictions of the GMF ≡ LHNC, QHNC and first-order perturbation theories. Second-order perturbation theory gives excellent results for the harmonic coefficient g(224,r), but is poorer for g(222,r) and g(202,r). 相似文献
39.
Brittain DE Gray BL Schreiber SL 《Chemistry (Weinheim an der Bergstrasse, Germany)》2005,11(17):5086-5093
A crossover in the ability of two distinct ruthenium-based metathesis pre-catalysts to effect the synthesis of dialkenylboronic esters in solution and on the solid-phase was observed. Specifically, while the Grubbs 2nd generation pre-catalyst 3 affords a greater degree of conversion to product than the Hoveyda-Grubbs pre-catalyst 2 in a solution-phase enyne-metathesis reaction, this trend is reversed in the solid-phase variant. Systematic investigation showed this trend to be general, regardless of variations in the homoallylic alcohol and alkynylboronic ester components of the reaction, as well as in the type of solid support employed. Experiments to determine a mechanistic hypothesis for this trend highlighted the significance of the ruthenium remaining bound to the substrate after metathetic rearrangement and found the presence of phosphine ligand to be detrimental to the success of the solid-phase reaction. Therefore, these results suggest an expanded role for phosphine-free pre-catalysts, such as 2, in challenging solid-phase metathesis reactions. 相似文献
40.
The pair correlation function g(R), giving the probability that the centers of two nonspherical molecules are a distance R apart irrespective of their orientations, has been studied by the Monte Carlo method. The pair potential model studied is of the type uo + ua, where uo is the isotropic Lennard-Jones (12,6) potential and ua is either a dipole-dipole, quadrupole-quadrupole, or anisotropic overlap interaction. Dipolar and quadrupolar forces are found to have a small effect on g(R), whereas anisotropic overlap forces have a large effect. 相似文献