Computational chemistry and materials science; virtual high-throughput and Big Data; machine learning; electronic structure theory and methods; quantum effects in catalysis and materials; rational design
S. A. Lopez, E. O. Pyzer-knapp, G. N. Simm, T. Lutzow, K. W. Li, L. R. Seress, J. Hachmann, A. Aspuru-Guzik, “The Harvard organic photovoltaic dataset”, Sci. Data3, UNSP 160086 (2016).