AiiDA: Automated Interactive Infrastructure and Database for Computational Science. - Giovanni Pizzi; Andrea Cepellotti; Riccardo Sabatini; Nicola Marzari; Boris Kozinsky (CoRR, 2015)

A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD. - Andrius Merkys; Nicolas Mounet; Andrea Cepellotti; Nicola Marzari; Saulius Grazulis; Giovanni Pizzi (J. Cheminformatics, 2017)

Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting. - Wei Hu 006; Meiyue Shao; Andrea Cepellotti; Felipe H. da Jornada; Lin Lin 001; Kyle Thicke; Chao Yang 001; Steven G. Louie (ICCS (2), 2018)

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance. - Sebastiaan P. Huber; Spyros Zoupanos; Martin Uhrin; Leopold Talirz; Leonid Kahle; Rico Häuselmann; Dominik Gresch; Tiziano Müller; Aliaksandr V. Yakutovich; Casper W. Andersen; Francisco F. Ramirez; Carl S. Adorf; et al. (CoRR, 2020)

Fast Bayesian Force Fields from Active Learning: Study of Inter-Dimensional Transformation of Stanene. - Yu Xie; Jonathan Vandermause; Lixin Sun; Andrea Cepellotti; Boris Kozinsky (CoRR, 2020)