Publications

Found 13 results
Filters: Author is Alán Aspuru-Guzik  [Clear All Filters]
2020
R. Gómez-Bombarelli and Aspuru-Guzik, A., “Machine learning and big-data in computational chemistry”, Handbook of Materials Modeling: Methods: Theory and Modeling, pp. 1939–1962, 2020.
2019
R. Gómez-Bombarelli and Aspuru-Guzik, A., “Computational discovery of organic LED materials”, Comput. Mater. Disc, pp. 423–446, 2019.
D. P. Tabor, Gómez-Bombarelli, R., Tong, L., Gordon, R. G., Aziz, M. J., and Aspuru-Guzik, A., “Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries”, J. Mater. Chem. A, vol. 7, pp. 12833-12841, 2019.
2018
R. Gómez-Bombarelli, Wei, J. N., Duvenaud, D., Hernández-Lobato, J. Miguel, Sánchez-Lengeling, B., Sheberla, D., Aguilera-Iparraguirre, J., Hirzel, T. D., Adams, R. P., and Aspuru-Guzik, A., “Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules”, ACS Central Science, vol. 4, no. 2, pp. 268 - 276, 2018.
2017
S. - G. Ihn, Lee, N., Jeon, S. O., Sim, M., Kang, H., Jung, Y., Huh, D. H., Son, Y. M., Lee, S. Y., Numata, M., Miyazaki, H., Gómez-Bombarelli, R., Aguilera-Iparraguirre, J., Hirzel, T., Aspuru-Guzik, A., Kim, S., and Lee, S., “An Alternative Host Material for Long-Lifespan Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence”, Advanced Science, vol. 4, 2017.
M. R. Gerhardt, Tong, L., Gómez-Bombarelli, R., Chen, Q., Marshak, M. P., Galvin, C. J., Aspuru-Guzik, A., Gordon, R. G., and Aziz, M. J., “Anthraquinone Derivatives in Aqueous Flow Batteries”, Advanced Energy Materials, vol. 7, 2017.
L. Tong, Chen, Q., Wong, A. A., Gómez-Bombarelli, R., Aspuru-Guzik, A., Gordon, R. G., and Aziz, M. J., “UV-Vis spectrophotometry of quinone flow battery electrolyte for: In situ monitoring and improved electrochemical modeling of potential and quinhydrone formation”, Physical Chemistry Chemical Physics, vol. 19, 2017.
2016
R. Gómez-Bombarelli, Aguilera-Iparraguirre, J., Hirzel, T. D., Duvenaud, D., Maclaurin, D., Blood-Forsythe, M. A., Chae, H. S., Einzinger, M., Ha, D. - G., Wu, T., Markopoulos, G., Jeon, S., Kang, H., Miyazaki, H., Numata, M., Kim, S., Huang, W., Hong, S. I., Baldo, M., Adams, R. P., and Aspuru-Guzik, A., “Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach”, Nature Materials, vol. 15, 2016.
K. Lin, Gómez-Bombarelli, R., Beh, E. S., Tong, L., Chen, Q., Valle, A., Aspuru-Guzik, A., Aziz, M. J., and Gordon, R. G., “A redox-flow battery with an alloxazine-based organic electrolyte”, Nature Energy, vol. 1, 2016.
R. Gómez-Bombarelli, Aguilera-Iparraguirre, J., Hirzel, T. D., Ha, D. - G., Einzinger, M., Wu, T., Baldo, M. A., and Aspuru-Guzik, A., “Turbocharged molecular discovery of OLED emitters: From high-throughput quantum simulation to highly efficient TADF devices”, in Proceedings of SPIE - The International Society for Optical Engineering, 2016, vol. 9941.
2015
A. Aspuru-Guzik, Adams, R., Baldo, M., Aguilera-Iparraguirre, J., and Gómez-Bombarelli, R., “Combinatorial design of OLED-emitting materials”, in Digest of Technical Papers - SID International Symposium, 2015, vol. 46.
D. Duvenaud, Maclaurin, D., Aguilera-Iparraguirre, J., Gómez-Bombarelli, R., Hirzel, T., Aspuru-Guzik, A., and Adams, R. P., “Convolutional networks on graphs for learning molecular fingerprints”, in Advances in Neural Information Processing Systems, 2015, vol. 2015-Janua.
E. O. Pyzer-Knapp, Suh, C., Gómez-Bombarelli, R., Aguilera-Iparraguirre, J., and Aspuru-Guzik, A., What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery, vol. 45. 2015.