Density functional theory （DFT） calculations on two isomers of C68 with the minimal number of fused pentagon pairs, its anions and Sc3N as well as Sc3N@C68 （6140） metallofullerene were carded out at the B3LYP/6-3...Density functional theory （DFT） calculations on two isomers of C68 with the minimal number of fused pentagon pairs, its anions and Sc3N as well as Sc3N@C68 （6140） metallofullerene were carded out at the B3LYP/6-31G^＊ level. The optimized configurations and electrostatic potential distributions have been obtained. The calculated results show that the electrostatic potentials of C68 （6140） inside the sphere have three minima in the middle of the double bonds at fusion of two hexagonal rings. In contrast, potential minimum Vmin（r） of C68 （6275） inside the sphere occurs at the center of the sphere. Concerning the two isomers of C68, the largest regions with the most negative MEP outside the sphere are both localized in the neighborhood of pentagon-pentagon vertex fusions. They constitute the most probable active sites in chemical reactions. Our results present a reasonable explanation for the bonding between scandium atoms and fullerene cage.展开更多
Abstract This paper investigates the set partitioning containing kernels. This problem can also be considered as the identical machine scheduling problem with nonsimultaneous machine release times. That the algorithm ...Abstract This paper investigates the set partitioning containing kernels. This problem can also be considered as the identical machine scheduling problem with nonsimultaneous machine release times. That the algorithm MULTIFIT has a worst case bound of 6/5 is proved. Through combining MULTIFIT and LPT, an algorithm MULTILPT with a worst case bound of 7/6 has been obtained.展开更多
Coat color is an important characteristic of various breeds of domestic animal species.Variation in farm animal coat color is of considerable interest for concealment,communication and protection against solar radiat...Coat color is an important characteristic of various breeds of domestic animal species.Variation in farm animal coat color is of considerable interest for concealment,communication and protection against solar radiation（Slominski et al.,2004）.It also plays an important role in the regulation of physiological processes（Miyagi and Terai,2013）.展开更多
基金the Department of Education of Liaoning Province (No. 2024201057)
文摘Density functional theory （DFT） calculations on two isomers of C68 with the minimal number of fused pentagon pairs, its anions and Sc3N as well as Sc3N@C68 （6140） metallofullerene were carded out at the B3LYP/6-31G^＊ level. The optimized configurations and electrostatic potential distributions have been obtained. The calculated results show that the electrostatic potentials of C68 （6140） inside the sphere have three minima in the middle of the double bonds at fusion of two hexagonal rings. In contrast, potential minimum Vmin（r） of C68 （6275） inside the sphere occurs at the center of the sphere. Concerning the two isomers of C68, the largest regions with the most negative MEP outside the sphere are both localized in the neighborhood of pentagon-pentagon vertex fusions. They constitute the most probable active sites in chemical reactions. Our results present a reasonable explanation for the bonding between scandium atoms and fullerene cage.
文摘Abstract This paper investigates the set partitioning containing kernels. This problem can also be considered as the identical machine scheduling problem with nonsimultaneous machine release times. That the algorithm MULTIFIT has a worst case bound of 6/5 is proved. Through combining MULTIFIT and LPT, an algorithm MULTILPT with a worst case bound of 7/6 has been obtained.
基金supported by the National Basic Research Program of China (Nos. 2011CBA0100, 2011CB944100, 2011BAI15B02, and se2012BAI39B04)the National High Technology Research and Development Program of China (No. 2012AA020602)+1 种基金the Strategic Priority Research Program of CAS (Nos. XDA08000000 and XDA01030400)the National Natural Science Foundation of China (Nos. 31272440 and 81671274)
文摘Coat color is an important characteristic of various breeds of domestic animal species.Variation in farm animal coat color is of considerable interest for concealment,communication and protection against solar radiation（Slominski et al.,2004）.It also plays an important role in the regulation of physiological processes（Miyagi and Terai,2013）.
