Concordant Mode Approach
Mitchell E. Lahm, Nathaniel L. Kitzmiller, Henry F. Mull, Wesley D. Allen, and Henry F. Schaefer III. Concordant Mode Approach for Molecular Vibrations. Journal of the American Chemical Society, 2022, 144(51), 23271-23274. DOI: 10.1021/jacs.2c11158
Tensor Decomposition Algorithms
Andy Jiang, Justin M. Turney, and Henry F. Schaefer III. Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory. Journal of Chemical Theory and Computation, 2023, 19(5), 1476-1486. DOI: 10.1021/acs.jctc.2c00996
Machine Learning
Adam S. Abbott, Justin M. Turney, Boyi Zhang, Daniel G. A. Smith, Doaa Altarawy, and Henry F. Schaefer III. PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces. Journal of Chemical Theory and Computation, 2019, 15(8), 4386-4398. DOI: 10.1021/acs.jctc.9b00312