《结构化学》（CN：35-1112/TQ）是一本有较高学术价值的大型月刊，自创刊以来，选题新奇而不失报道广度，服务大众而不失理论高度。颇受业界和广大读者的关注和好评。

《结构化学》主要报道晶体学，量子化学，药物、材料和催化剂等领域物质性能与结构关系的文章。

有机化学、无机化学、合成化学、结构化学、材料科学、药物化学、晶体学、理论化学等。

CA 化学文摘(美) SCI 科学引文索引(美) JST 日本科学技术振兴机构数据库(日) CSCD 中国科学引文数据库来源期刊(含扩展版) 上海图书馆馆藏 维普收录(中) 知网收录(中) 万方收录(中) 国家图书馆馆藏 中国期刊全文数据库（CJFD） 中国优秀期刊遴选数据库 中科双效期刊

1.摘要应具有独立性和自含性（也就是说，摘要就是一篇短文，看完摘要，就知道文章的内容，即解决的问题、所用方法、结果与结论等），不应出现图表、冗长的数学公式和非公知公用的符号、缩略词。

2.标题：请用小三黑体，标题应鲜明，一般不超过25个字，不使用外文缩写词。

3.本刊不办理退稿，对非采用稿件也不奉告评审意见，请作者自留底稿。

4.作者姓名用汉语拼音表示，姓氏的字母均大写，复姓连写；名字的首字母大写(其余均小写)，双名之间用“-”相连。

5.参考文献。本刊参考文献采用顺序编码制标注，参考文献不少于15篇，中文参考文献要求附英文译文。参考文献著录格式参见GB/T 7714—2015。

• 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

• 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

• 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

• 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

• 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