A review of quantum chemical methods for treating energetic molecules

A review of quantum chemical methods for treating energetic molecules

As a necessary tool for understanding, prediction, and design (especially on a microscopic scale), Quantum chemical (QC) methods have a profound impact on the field of energetic materials (EMs). This study focuses upon the QC methods applicable to energetic molecules and their related applications....

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Bibliographic Details
Main Authors: Shi-tai Guo, Jian Liu, Wen Qian, Wei-hua Zhu, Chao-yang Zhang
Format: Article
Language:English
Published: KeAi Communications Co. Ltd. 2021-12-01
Series:Energetic Materials Frontiers
Subjects:
Quantum chemical methods
Energetic molecules
Density functional theory
Thermodynamic property
Machine learning
Online Access:http://www.sciencedirect.com/science/article/pii/S2666647221000750

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http://www.sciencedirect.com/science/article/pii/S2666647221000750

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