منابع مشابه
Ab initio calculation of bowl, cage, and ring isomers of C20 and C20-.
High-level ab initio calculations have been carried out to reexamine relative stability of bowl, cage, and ring isomers of C(20) and C(20)(-). The total electronic energies of the three isomers show different energy orderings, strongly depending on the hybrid functionals selected. It is found that among three popular hybrid density-functional (DF) methods B3LYP, B3PW91, PBE1PBE, and a new hybri...
متن کاملNanoporous carbon structures based on C20
Rights: © 2011 American Physical Society (APS). This is the accepted version of the following article: Vehviläinen, T. T. & Ganchenkova, M. G. & Nieminen, Risto M. 2011. Nanoporous carbon structures based on C[sub 20]. Physical Review B. Volume 84, Issue 12. 125444/1-7. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.84.125444, which has been published in final form at http://journals.aps.or...
متن کاملExtended Hubbard model on a C20 molecule
The electronic correlations on a C20 molecule, as described by an extended Hubbard Hamiltonian with a nearest-neighbor Coulomb interaction of strength V , are studied using quantum Monte Carlo and exact diagonalization methods. For electron-doped C20, it is known that pair binding arising from a purely electronic mechanism is absent within the standard Hubbard model (V = 0). Here we show that t...
متن کاملLigand tuning in asymmetric hydrovinylation of 1,3-dienes: a stereoselective route to either steroid-C20 (S) or -C20 (R) derivatives.
1,3-Dienes derived from steroidal D-ring C 17-ketones undergo Ni(II)-catalyzed hydrovinylation to give 1,2- or 1,4-addition of ethylene. Using finely tuned phosphoramidite ligands, it is possible to synthesize either the C 20 ( R)- or ( S)-derivatives without mutual contamination. The proportion of the 1,4-adduct, which is also formed stereoselectively, can be minimized by optimizing the reacti...
متن کاملOn the Thermal Behaviour of the «.C13-«.C20 Rubidium Soaps
für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...
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ژورنال
عنوان ژورنال: Arthropod Management Tests
سال: 2012
ISSN: 2155-9856
DOI: 10.4182/amt.2012.c20