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....
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
KeAi Communications Co. Ltd.
2021-12-01
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| Series: | Energetic Materials Frontiers |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666647221000750 |
| _version_ | 1797936351340920832 |
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| author | Shi-tai Guo Jian Liu Wen Qian Wei-hua Zhu Chao-yang Zhang |
| author_facet | Shi-tai Guo Jian Liu Wen Qian Wei-hua Zhu Chao-yang Zhang |
| author_sort | Shi-tai Guo |
| collection | DOAJ |
| description | 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. They generally include the Hartree-Fock method, semi-empirical QC methods, density functional theory (DFT), and high-accuracy ab initio methods. This study includes a detailed discussion about the application scope and accuracy of the descriptions of the geometric structure, electronic structure, thermodynamic property, and reactivity of energetic molecules. Additionally, this study stresses machine learning combined with DFT calculations that becomes increasingly popular as an important way to establish models for accurate property predictions. This work is expected to be instructive and constructive for the use of QC methods in EM study. |
| first_indexed | 2024-04-10T18:28:25Z |
| format | Article |
| id | doaj.art-0a733a4dd07b4baa8bed0c2987732cb5 |
| institution | Directory Open Access Journal |
| issn | 2666-6472 |
| language | English |
| last_indexed | 2024-04-10T18:28:25Z |
| publishDate | 2021-12-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | Energetic Materials Frontiers |
| spelling | doaj.art-0a733a4dd07b4baa8bed0c2987732cb52023-02-02T04:50:11ZengKeAi Communications Co. Ltd.Energetic Materials Frontiers2666-64722021-12-0124292305A review of quantum chemical methods for treating energetic moleculesShi-tai Guo0Jian Liu1Wen Qian2Wei-hua Zhu3Chao-yang Zhang4School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China; Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621999, ChinaInstitute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621999, ChinaInstitute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621999, ChinaSchool of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, ChinaInstitute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621999, China; Beijing Computational Science Research Center, Beijing, 100048, China; Corresponding author. Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, 621999, China.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. They generally include the Hartree-Fock method, semi-empirical QC methods, density functional theory (DFT), and high-accuracy ab initio methods. This study includes a detailed discussion about the application scope and accuracy of the descriptions of the geometric structure, electronic structure, thermodynamic property, and reactivity of energetic molecules. Additionally, this study stresses machine learning combined with DFT calculations that becomes increasingly popular as an important way to establish models for accurate property predictions. This work is expected to be instructive and constructive for the use of QC methods in EM study.http://www.sciencedirect.com/science/article/pii/S2666647221000750Quantum chemical methodsEnergetic moleculesDensity functional theoryThermodynamic propertyMachine learning |
| spellingShingle | Shi-tai Guo Jian Liu Wen Qian Wei-hua Zhu Chao-yang Zhang A review of quantum chemical methods for treating energetic molecules Energetic Materials Frontiers Quantum chemical methods Energetic molecules Density functional theory Thermodynamic property Machine learning |
| title | A review of quantum chemical methods for treating energetic molecules |
| title_full | A review of quantum chemical methods for treating energetic molecules |
| title_fullStr | A review of quantum chemical methods for treating energetic molecules |
| title_full_unstemmed | A review of quantum chemical methods for treating energetic molecules |
| title_short | A review of quantum chemical methods for treating energetic molecules |
| title_sort | review of quantum chemical methods for treating energetic molecules |
| topic | Quantum chemical methods Energetic molecules Density functional theory Thermodynamic property Machine learning |
| url | http://www.sciencedirect.com/science/article/pii/S2666647221000750 |
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