Energy storage： Materials and processes

<正>Recent years have seen a significant surge in energy storage research and development across the globe.This is due to a number of factors including the increasingly grave environmental concerns,increased energy consumption,rising fuel prices,limited fossil fuel resources and the growing interest in the expansion of renewable     

In-silico guided discovery of novel CCR9 antagonists

Antagonism of CCR9 is a promising mechanism for treatment of inflammatory bowel disease, including ulcerative colitis and Crohn’s disease. There is limited experimental data on CCR9 and its ligands, complicating efforts to identify new small molecule antagonists. We present here results of a successful virtual screening and rational hit-to-lead campaign that led to the discovery and initial optimization of novel CCR9 antagonists. This work uses a novel data fusion strategy to integrate the output of multiple computational tools, such as 2D similarity search, shape similarity, pharmacophore searching, and molecular docking, as well as the identification and incorporation of privileged chemokine fragments. The application of various ranking strategies, which combined consensus and parallel selection methods to achieve a balance of enrichment and novelty, resulted in 198 virtual screening hits in total, with an overall hit rate of 18%. Several hits were developed into early leads through targeted synthesis and purchase of analogs.     

Study of a confined hydrogen‐like atom by the asymptotic iteration method

The asymptotic iteration method (AIM) is used to obtain both special exact solutions and general approximate solutions for a Hydrogen‐like atom confined in a spherical box of arbitrary radius R. Critical box radii, at which states are no longer bound, are also calculated. The results are compared with those in the literature. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009     

Synthesis of Poly(dialkylphosphazenes) from N-Silylphosphinimines

Many N-silylphosphinimines Me₃SiN?P(X) RR′ undergo facile thermal decomposition with elimination of substituted silanes Me₃SiX and formation of cyclic or polymeric phosphazenes (RR′PN). The process which is a new, general synthesis of phosphazenes has been used to prepare poly(dimethylphosphazene), (Me₂PN), in nearly quantitative yield from Me₃SiN?P(OCH₂CF₃)Me₂. Convenient synthetic routes to the necessary silicon-nitrogen-phosphorus precursors are described and the results of their decomposition reactions are reported.     

Presentations of some 3-transposition groups

We classify all 3-transposition groups which are generated by at most five of their 3-transpositions. Modulo a center these are 27 specific groups plus various quotients of a particular group of order 2(3⁴⁹). For each of the 27 groups at least one presentation is given. We also give presentations for many groups of importance in the recent classification of 3-transposition groups with trivial center. Our presentations include ones for the three sporadic 3-transposition groups of Fischer, each on a 3-transposition generating set of minimal size.