Improvement of Theoretical Algorithm for Prediction of Carbon Nanotubes Catalytical Activity, Based on Quantum Chemical Semi-Empirical Approaches
CATALYSIS LETTERS（2024）
关键词
Heterogeneous catalysis,Cyclization,Computational chemistry,PM3-D3,PM6-D3H4,PM7,Prins reaction,Carbon nanotubes,Selective catalysis,Shape selectivity,Transition state
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