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年度被引次数报告 (学术成果产出及被引变化趋势)

• Synthesis and Density Functional Theory (DFT) Calculation of Haptens for PAHs

  Five PAHs haptens 3a-3e were synthesized from naphthalene, anthracene, chrysene, pyrene and acenaphthene via two steps including Friedel-Crafts acylation and Wolff- Kishner-Huang reduction. The sixth hapten 4-(acenaphthylen-3-yl)butanoic acid (3f) was prepared from hapten 3e via three steps including esterification, ...

  作者：刘媛媛; 吕坤志; 李壹; 南秋利; 许金媛 刊期： 2019年第02期

• A First-principles Study on the Gas Sensitivity of Metal-loaded Graphene with an Atomic Vacancy to O2

  In this work, adsorption energies, geometrical and electronic structures for adsorption systems of O2 at metal-loaded graphene (M?Gra) and metal-loaded defective graphene (M-D-Gra)(M = Ni, Pd, Pt and Al) surfaces are studied using a GGA-PW91 method. Calculated results show that loaded M make the interaction between O...

  作者：卫河转; 王晓霞; 李磊; 龚志华; 章永凡; 贾桂霄 刊期： 2019年第02期

• Antioxidant Activity of Sesamol Derivatives and Their Drug Delivery via C60 Nanocage: a Theoretical Study

  The antioxidant activity of sesamol derivatives and their drug delivery via fullerene were investigated. Fullerene can interact with sesamol derivatives, and their adsorptions were possible from the energetic viewpoint. Adding the NH2 group to sesamol can improve the sensitivity of sesamol toward fullerene surface. T...

  作者：MEYSAM; Najafi 刊期： 2019年第02期

• 3D-QSAR Study of Melittin and Amoebapore Analogues by CoMFA and CoMSIA Methods

  Peptides are one of the indispensable substances in life. The use of computer aided drug design (CADD) methods to design peptides and peptiodmimetics can short the design cycle, save research funding, improve the level of whole research to a large extent and guide the discovery of new drugs. In this paper, Melittin a...

  作者：仝建波; 秦尚尚; 江国艳 刊期： 2019年第02期

• Adsorption and Decarbonylation Reaction of Furfural on the Pd(lll) and M/Pd(lll)(M = Ni, Cu and Ru) Surfaces

  By performing with density functional theory(DFT) method, the detailed adsorption process and the catalytic decarbonylation mechanisms of furfural over Pd(111) and M/Pd(111)(M = Ni, Cu, Ru) surfaces toward furan were clarified. The results of atomic size factor, formation energy and d-band center showed that Ru/Pd(11...

  作者：夏盛杰; 方镭; 钱梦丹; 孟跃; 倪哲明 刊期： 2019年第02期