Theoretical evaluation of corrosion inhibition performance of six thiadiazole derivatives

IF 2.4 Q3 Computer Science

Journal of Theoretical & Computational Chemistry Pub Date : 2020-04-27 DOI:10.1142/s0219633620500108

Hongfu Mi, Wenhe Wang, Yaling Liu, Taiyang Wang

引用次数: 4

Abstract

Corrosion inhibition mechanism of six 2-amino-5-alkyl-1,3,4-thiadiazole compounds, for metal surface corrosion was studied by combining quantum chemistry, molecular mechanics and molecular dynamics...

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六种噻二唑衍生物缓蚀性能的理论评价

采用量子化学、分子力学和分子动力学相结合的方法，研究了6种2-氨基-5-烷基-1,3,4-噻二唑化合物对金属表面腐蚀的缓蚀机理。。。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Theoretical & Computational Chemistry 化学-化学综合

CiteScore

1.70

自引率

0.00%

发文量

审稿时长

3 months

期刊介绍： The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry. JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem. Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.