Castelli, Ivano E.

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Mounet, N., Gibertini, M., Schwaller, P., Campi, D., Merkys, A., Marrazzo, A., Sohier, T., Castelli, I. E., Cepellotti, A., Pizzi, G., et al. (2018) · Nature Nanotechnology

Machine Learning in Materials Science2D Materials and Applications

Cited by 1,863

Reproducibility in density functional theory calculations of solids

Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., et al. (2016) · Science

Advanced Chemical Physics StudiesMachine Learning in Materials Science

Cited by 1,649

High-Entropy Alloys as a Discovery Platform for Electrocatalysis

Batchelor, T. A. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W., & Rossmeisl, J. (2019) · Joule

Electrocatalysts for Energy ConversionHigh Entropy Alloys Studies

Cited by 982

Precision and efficiency in solid-state pseudopotential calculations

Prandini, G., Marrazzo, A., Castelli, I. E., Mounet, N., & Marzari, N. (2018) · npj Computational Materials

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 917

Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction

Lebedev, D., Povia, M., Waltar, K., Abdala, P. M., Castelli, I. E., Fabbri, E., Blanco, M. V., Fedorov, A., Copéret, C., Marzari, N., et al. (2017) · Chemistry of Materials

Electrocatalysts for Energy ConversionCatalytic Processes in Materials Science

Cited by 228

Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network

Saidi, W. A., Shadid, W., & Castelli, I. E. (2020) · npj Computational Materials

Machine Learning in Materials SciencePerovskite Materials and Applications

Cited by 164