Publications

Found 17 results
Filters: Author is Daniel Schwalbe-Koda  [Clear All Filters]
2023
D. Schwalbe-Koda and Gómez-Bombarelli, R., Generating, Managing, and Mining Big Data in Zeolite Simulations, in AI‐Guided Design and Property Prediction for Zeolites and Nanoporous Materials, John Wiley & Sons, Ltd, 2023, pp. 81-111.
2022
J. Peng, Schwalbe-Koda, D., Akkiraju, K., Xie, T., Giordano, L., Yu, Y., C. Eom, J., Lunger, J. R., Zheng, D. J., Rao, R. R., Muy, S., Grossman, J. C., Reuter, K., Gómez-Bombarelli, R., and Shao-Horn, Y., Human- and machine-centred designs of molecules and materials for sustainability and decarbonization, Nature Reviews Materials, 2022.
S. Axelrod, Schwalbe-Koda, D., Mohapatra, S., Damewood, J., Greenman, K. P., and Gómez-Bombarelli, R., Learning Matter: Materials Design with Machine Learning and Atomistic Simulations, Accounts of Materials Research, 2022.
A. A. Farghaly, Ferrandon, M., Schwalbe-Koda, D., Damewood, J., Karaguesian, J., Gómez-Bombarelli, R., and Myers, D. J., Machine Learning and High Throughput Synthesis Acceleration of the Discovery of Alkaline Electrolyte Oxygen Evolution Reaction Electrocatalysts, in ECS Meeting Abstracts, 2022.
D. Schwalbe-Koda, Santiago-Reyes, O. A., Corma, A., Román-Leshkov, Y., Moliner, M., and Gómez-Bombarelli, R., Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining, Chemistry of Materials, 2022.
J. Damewood, Schwalbe-Koda, D., and Gómez-Bombarelli, R., Sampling Lattices in Semi-Grand Canonical Ensemble with Autoregressive Machine Learning, npj Computational Materials, vol. 8, p. 61, 2022.
E. Bello-Jurado, Schwalbe-Koda, D., Nero, M., Paris, C., Uusimäki, T., Román-Leshkov, Y., Corma, A., Willhammar, T., Gómez-Bombarelli, R., and Moliner, M., Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure-Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx, Angewandte Chemie International Edition, 2022.