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Gn theory, , and . Wiley Interdisciplinary Reviews: Computational Molecular Science, 1 (5): 810--825 (September 2011)Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing., , , , , , , , , and 2 other author(s). MLHPC@SC, page 9-20. IEEE, (2021)6-31G* basis set for third-row atoms., , , , and . J. Comput. Chem., 22 (9): 976-984 (2001)