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2022	Deep dive into machine learning density functional theory for materials science and chemistry Physical Review Materials L. Fiedler, K. Shah, M. Bussmann, A. Cangi
2021	MCSS-Based Predictions of Binding Mode and Selectivity of Nucleotide Ligands Journal of Chemical Theory and Computation Roy González-Alemán, Nicolas Chevrollier, Manuel Simoes, Luis Montero-Cabrera, Fabrice Leclerc
2020	PyShifts: A PyMOL Plugin for Chemical Shift-Based Analysis of Biomolecular Ensembles Journal of Chemical Information and Modeling Jingru Xie, Kexin Zhang, Aaron T. Frank
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