Research Topic

coupled cluster

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

2020

2020
cited 271

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

Smith J. S. , Zubatyuk R. , Nebgen B. , Lubbers N. , Barros K. , Roitberg A. E. , Isayev O. , Tretiak S.

Scientific Data , 7 (2020)

Ml Potentials
Quantum Chemistry
DOI

2019

2019
cited 571

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Smith J. S. , Nebgen B. T. , Zubatyuk R. , Lubbers N. , Devereux C. , Barros K. , Tretiak S. , Isayev O. , Roitberg A. E.

Nature Communications , 10 (2019)

Ml Potentials
Quantum Chemistry
DOI
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