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Original review of quantum chemistry and 3D modeling of artificial intelligence









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发表于 2023-6-7 10:03:19 | 显示全部楼层 |阅读模式
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Latest revised on 07/06/2023.

Article 13. Original review of quantum chemistry and 3D modeling of artificial intelligence
Author: Liu Huan (1983-), Master of Science (First Class Honours), The University of Auckland.
Key features:

In this paper, the basic theoretical knowledge related to quantum chemistry is fully summarized and reviewed, including atomic and molecular chemistry bond, the relationship between the strength of chemical bond and structural chemistry stability, the definition of thermo-chemistry and chemical bond energy, three representative methods to compute chemistry bond energy, including molecular orbital (ab initio) algorithm, density functional theory (DFT) algorithm, layered ONIOM (our own n-layered integrated molecular orbital and molecular mechanics), and electron cloud orbital theory. On the basis of full review, this paper combines the application of 3D simulation technology on chemical bond, chemical thermal bond energy and chemical reaction rate, which is designed by my previous article [1], to further discuss the application of three representative calculation methods of chemical bond energy reviewed above on this 3D simulation technology.

[1]. Liu Huan. (2021). Ancient Chinese Eight Diagrams and Application on Chemistry Reaction Rate. Journal of Environment and Health Science (ISSN 2314-1628), 2021(02).
[2]. 李鸿志. 量子化学与人工智能计算在分子键能中的应用. 吉林人民出版社. ISBN:9787206098956.

An original review essay is coming as the third study plan in this year (not less than 12 000 words in English)......


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