High-throughput design of energetic molecules-Reference-Cited by-同舟云学术

High-throughput design of energetic molecules

Published:2023 Issue:45 Volume:11 Page:25031-25044
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Liu Jian¹^ORCID,Zhao Shicao²,Duan Bowen²,He Xudong¹,Yang Chunming³,Pu Xuemei⁴^ORCID,Zhang Xinben⁵,Xiao Yonghao²,Nie Fude¹,Qian Wen¹,Li Geng⁶^ORCID,Zhang Chaoyang¹⁷^ORCID

Affiliation:

1. Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-311, Mianyang, Sichuan 621999, China

2. Institute of Computer Applications, China Academy of Engineering Physics (CAEP), P. O. Box 919-1201, Mianyang, Sichuan 621900, China

3. School of Computer Science and Technology, Southwest University of Science & Technology, Mianyang, Sichuan 621010, China

4. College of Chemistry, Sichuan University, Chengdu 610064, China

5. Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201207, China

6. National Supercomputer Center in Tianjin, Tianjin 300450, China

7. Beijing Computational Science Research Center, Beijing 100048, China

Abstract

High-throughput design of energetic molecules implemented by molecular docking, AI-aided molecular design, an automated computation workflow, a structure−property database, deep learning QSPRs and an easy-to-use platform.

Funder

Science Challenge Project

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/TA/D3TA05002E

Reference78 articles.

1. Fused heterocycle-based energetic materials (2012–2019)

2. Polyazapolycyclics by condensation of aldehydes with amines. 2. Formation of 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.05.9.03,11]dodecanes from glyoxal and benzylamines

3. Design and Synthesis of Energetic Materials

4. Comprehensive End-To-End Design of Novel High Energy Density Materials: III. Fused Heterocyclic Energetic Compounds

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