Research Topic

semi-empirical methods

3 publications exploring this topic

2026

2026
cited 2

AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main-Group Elements

Chen Y., Hou Y., Zubatyuk R., Isayev O., Dral P. O.

Journal of Chemical Theory and Computation , 22 , 2232–2242 (2026)

Ml Potentials
Quantum Chemistry
Ai For Science
DOI

2023

2023
cited 18

Synergy of semiempirical models and machine learning in computational chemistry

Fedik N., Nebgen B., Lubbers N., Barros K., Kulichenko M., Li Y. W., Zubatyuk R., Messerly R., Isayev O., Tretiak S.

The Journal of Chemical Physics , 159 (2023)

Quantum Chemistry
Ml Potentials
Ai For Science
DOI

2021

2021
cited 130

Artificial intelligence-enhanced quantum chemical method with broad applicability

Zheng P., Zubatyuk R., Wu W., Isayev O., Dral P. O.

Nature Communications , 12 (2021)

Quantum Chemistry
Ai For Science
DOI
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