Corrosion inhibitors played important roles in the metal protection project,and they are becoming more and more important in the national economy constructi
G-protein-coupled receptors(GPCRs)are versatile signal regulators and pivotal targets for wide spectrum of diseases which third of marketed drugs act on.Exp
目前非甾体抗炎药是全球使用最多的药物种类之一,全世界大约每天有3000 万人在使用。传统的NSAIDs 都存在一定的副作用,如潜在的心血管和消化道出血风险。因此,开发安全性更
Different charged functional groups including-COO-and-NH3+with long aliphatic chain were added to entrance and interior of(15,15)armchair carbon nanotubes(C
Adenosine receptors are widely considered promising therapeutic targets,including four different subtypes,referred to as A1,A2A,A2B,and A3,which are widely
西北地区中药材资源丰富,因而具有中药开发的优势。然而由于受到产地、季节等自然环境的不同,以及采收期、存储、入药部位和炮制工艺等的差异,都直接影响中药的临床疗效和实
Recently,it is found that Mo tris(dithiolene)complexes show different reactivity towards olefins.1 In this study,we explored different dithiolene ligands(Ta
采用密度泛函理论和周期平板模型相结合的方法,对CH3OH 分子在Pt-Cr-Cu(111)表面top-Pt,top-Cr,top-Cu,bridge-Pt2,bridge-PtCr,bridge-PtCu,bridge-CrCu,hcp-Pt2Cr,hcp-
层间距是层状双金属氢氧化物类材料的重要性质。可控合成具有特定层间距的层状双金属氢氧化物材料是一个有意义的材料设计研究课题。在本工作中,采用相关向量机建立了预
化学反应分子动力学(ReaxFF MD)1,2可描述化学键的生成和断裂且不必预先定义反应位点或反应路径,成为有潜力研究复杂煤热解化学反应的新方法。针对ReaxFF MD可模拟的时空