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We have investigated the performance of the mono-layer MoS2 tunnel FET (TFET) through quantum transport simulations based on density functional theory (DFT). Two kinds of source/drain metal contact configurations namely the seamless contact and side contact are compared. It was found that ideal band bending control by seamless contact yields much better performance than the side contact, although the device performance is still far from the ITRS expectations of the future high performance (HP) and low power (LP) transistors. In the meanwhile, introduction of mid-gap defects near source channel interface was found to be effective performance booster. Such MoS2 TFET with Mo vacancy defects was found to outperform the ITRS HP requirement.

Network Calculus (NC) is a powerful means to provide deep insight for flow problems in network performance analysis. Multi-priority scheduling as one of the fundamental models in NC has become an active research topic recently. However, existing works consider neither the arrival interval of the flows nor their arrival orders; thus limiting their applications to only a few delicate scenarios. In this paper, we address these two issues and propose a novel multi-priority model based on the non-preemptive priority scheduling. We derive the theoretical formulation for the service curve under this model, and then obtain the upper bounds of delay and backlog for multi-priority scheduling. We also use two representative case studies to show the correctness and effectiveness of the proposed model. The theoretical analysis is further validated by the numerical experiments. In addition, we discuss the factors that may affect the delay and backlog bounds according to the numerical results.

The optical absorption spectra of Si n (n=2−7) clusters have been systematically calculated within the framework of time-dependent density functional theory (TDDFT). In addition, calculated dipole polarizabilities of Si n (n=2−7) clusters based on density functional theory (DFT) are very good agreement with other theoretical results. It is suggested that the geometry structure of clusters can be identified by optical absorption spectra and dipole polarizabilities.

The molecular docking was employed to study the binding of 37 phenyl acetamides derivatives to human α-thrombin. The results showed that hydrogen bonding interactions between Asp189 and basic group of P1 moiety of inhibitors, hydrophobic interactions between Tyr60A, Trp60D and benzene ring of P2 moiety, electrostatic interactions between His215 and negative-charged substituent of the benzene ring, hydrophobic interactions and steric hindrance between the binding site S3 and P3 moiety were the dominant factors affecting the binding affinities. Topomer comparative molecular field analysis (Topomer CoMFA) was then used to establish models for virtual screening, which resulted in a reliable computational model. The number of principal components, r2, q2 (leave-one-out, LOO), r2 pred of the optimal Topomer CoMFA model were 3, 0.869, 0.544 and 0.873, respectively. The results showed that the external predictive abilities of Topomer CoMFA model was much better than that of the traditional CoMFA and CoMSIA models. The structure-activity relationships obtained from Topomer CoMFA model were in agreement with the docking results.

To improve the utilization of government information resources, further promote e-government construction in China. The data of the enterprise fundamental information base were analyzed and treated with the clustering analysis in this paper. This analysis results provide decision support for the government leaders. Based on the enterprise fundamental data in Dalian, a k-means fast clustering model was constructed in this paper. It makes a number of strategies to promote the economic development of Dalian.