Concepedia

Switch on amine substrate reactivity towards hexaazaisowurtzitane cage: Insights from a tailored machine learning model

Kaile Dou, Weibo Zhao, Chenyue Wang, Yuanchen Fan, Chunlin He, Lei Zhang, Siping Pang

Chemical Engineering Journal · 2024 · 69 citations · 43 references

DOI

Concepts

References

43

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

, , +12

Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 27.1K citations

, , +10

C60: Buckminsterfullerene

Harold W. Kroto, J. R. Heath, Sean C. O’Brien et al. · Nature · 1985 · 15.9K citations

Bonded-atom fragments for describing molecular charge densities

F. L. Hirshfeld · Theoretical Chemistry Accounts · 1977 · 6.9K citations

, , +14

Predicting reaction performance in C–N cross-coupling using machine learning

Derek T. Ahneman, Jesús G. Estrada, Shishi Lin et al. · Science · 2018 · 1.1K citations

, , +17