Concepedia

Data-driven modeling of S<sub>0</sub> → S<sub>1</sub> excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design.

Amit Gupta, Sabyasachi Chakraborty, Debashree Ghosh, Raghunathan Ramakrishnan

PubMed · 2021 · 23 citations · 108 references

DOI

Concepts

Abstract

) molecules is demonstrated by inverse-designing candidates with desired target excitation energies.

References

108

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

, , +17

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Takeshi Yanai, David P. Tew, Nicholas C. Handy · Chemical Physics Letters · 2004 · 14.8K citations

, , +12

The ORCA program system

Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 13.1K citations

, , +17

Open Babel: An open chemical toolbox

Noel M. O’Boyle, Michael Banck, Craig A. James et al. · Journal of Cheminformatics · 2011 · 11.1K citations · Full text

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