Publicado 6 números por año
ISSN Imprimir: 2150-766X
ISSN En Línea: 2150-7678
Indexed in
APPLICATIONS OF ENERGETIC MATERIALS BY A THEORETICAL METHOD (DISCOVER ENERGETIC MATERIALS BY A THEORETICAL METHOD)
SINOPSIS
It has been shown that quantum chemical calculations can be used to Discover Energetic Materials by a Theoretical Method (DEMTM). The key quantity computed is the heat of formation. The computer program CHEETAH converts the heat of formation into calculated explosive properties. We test DEMTM for obtaining explosive properties against some 109 explosive materials and produce thereby their energetic characteristics. Thus, we have shown that DEMTM is appropriate to be used in a search across a database of materials to assess their usefulness as explosives.
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Chen Guang, Shen Zhiqiang, Iyer Akshay, Ghumman Umar Farooq, Tang Shan, Bi Jinbo, Chen Wei, Li Ying, Machine-Learning-Assisted De Novo Design of Organic Molecules and Polymers: Opportunities and Challenges, Polymers, 12, 1, 2020. Crossref
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Boukouvalas Zois, Puerto Monica, Elton Daniel C., Chung Peter W., Fuge Mark D., Independent Vector Analysis for Molecular Data Fusion: Application to Property Prediction and Knowledge Discovery of Energetic Materials, 2020 28th European Signal Processing Conference (EUSIPCO), 2021. Crossref
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Bier Imanuel, Marom Noa, Machine Learned Model for Solid Form Volume Estimation Based on Packing-Accessible Surface and Molecular Topological Fragments, The Journal of Physical Chemistry A, 124, 49, 2020. Crossref
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Nguyen Phan, Loveland Donald, Kim Joanne T., Karande Piyush, Hiszpanski Anna M., Han T. Yong-Jin, Predicting Energetics Materials’ Crystalline Density from Chemical Structure by Machine Learning, Journal of Chemical Information and Modeling, 61, 5, 2021. Crossref
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Balakrishnan Sangeeth, VanGessel Francis G., Boukouvalas Zois, Barnes Brian C., Fuge Mark D., Chung Peter W., Locally Optimizable Joint Embedding Framework to Design Nitrogen‐rich Molecules that are Similar but Improved, Molecular Informatics, 40, 7, 2021. Crossref
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Maan Anjali, Ghule Vikas D., Dharavath Srinivas, Computational Evaluation of Polycyclic Bis-Oxadiazolo-Pyrazine Backbone in Designing Potential Energetic Materials, Polycyclic Aromatic Compounds, 2022. Crossref