wannier90: A tool for obtaining maximally-localised Wannier functions. - Arash A. Mostofi; Jonathan R. Yates; Young-Su Lee; Ivo Souza; David Vanderbilt; Nicola Marzari (Comput. Phys. Commun., 2008)

Automated quantum conductance calculations using maximally-localised Wannier functions. - Matthew Shelley; Nicolas Poilvert; Arash A. Mostofi; Nicola Marzari (Comput. Phys. Commun., 2011)

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions. - Arash A. Mostofi; Jonathan R. Yates; Giovanni Pizzi; Young-Su Lee; Ivo Souza; David Vanderbilt; Nicola Marzari (Comput. Phys. Commun., 2014)

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis. - Giovanni Pizzi; Dmitri Volja; Boris Kozinsky; Marco Fornari; Nicola Marzari (Comput. Phys. Commun., 2014)

An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis. - Giovanni Pizzi; Dmitri Volja; Boris Kozinsky; Marco Fornari; Nicola Marzari (Comput. Phys. Commun., 2014)

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)

Novel 2-D Materials for Tunneling FETs: an Ab-initio Study. - C. Klinkert; A. Szabo; D. Campi; C. Stieger; Nicola Marzari; Mathieu Luisier (DRC, 2018)

Bayesian Neural Networks at Finite Temperature. - Robert J. N. Baldock; Nicola Marzari (CoRR, 2019)

SIMPLE code: Optical properties with optimal basis functions. - Gianluca Prandini; Mario Galante; Nicola Marzari; Paolo Umari (Comput. Phys. Commun., 2019)

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)

Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows. - Martin Uhrin; Sebastiaan P. Huber; Jusong Yu; Nicola Marzari; Giovanni Pizzi (CoRR, 2020)

On the design of solid-state Li-ion batteries. - Sokseiha Muy; Nicola Marzari (Nat. Comput. Sci., 2021)

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory. - Iurii Timrov; Nicola Marzari; Matteo Cococcioni (Comput. Phys. Commun., 2022)

Machine learning Hubbard parameters with equivariant neural networks. - Martin Uhrin; Austin Zadoks; Luca Binci; Nicola Marzari; Iurii Timrov (CoRR, 2024)

MaX - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results: Invited Paper. - Lubomir Riha; Ada Böhm; Ondrej Vysocky; Filip Vaverka; Elisabetta Boella; Daniele Gregori; Mattia Paladino; Pietro Delugas; Oscar Baseggio; Stefano Baroni; Francesco Andreucci; Kaveh Haghighi Mood; et al. (CF (Companion), 2025)

Quantum Geometry of Data. - Alexander G. Abanov; Luca Candelori; Harold C. Steinacker; Martin T. Wells; Jerome R. Busemeyer; Cameron J. Hogan; Vahagn Kirakosyan; Nicola Marzari; Sunil Pinnamaneni; Dario Villani; Mengjia Xu; Kharen Musaelian (CoRR, 2025)