articleJournal of Materials Chemistry AJan 1, 2025Closed access

Sequential construction of stable nitrogen–oxygen compounds using high-throughput quantum mechanical calculations and customized machine learning model

CWChenyue WangLZLei ZhangCCChuanyue ChenKDKaile DouJZJinya Zhang

Beijing Institute of Technology · Zhejiang Industry Polytechnic College · +2 more institutions

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Abstract

The machine learning-driven approach and sequential construction strategy enabled the design of 168 nitrogen–oxygen compounds. High-throughput calculations identified 106 stable candidates, some rivaling N 2 O 4 , with potential for space exploration.

Citation impact

61
total citations
FWCI
18.19
Percentile
100%
References
59
Citations per year

Authors

10

Topics & keywords

Topics
Keywords
  • Throughput
  • Quantum
  • Computer science
  • Oxygen
  • Nitrogen
  • Quantum chemical
  • Artificial intelligence
  • Machine learning
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