Ivano E. Castelli

The atomic simulation environment—a Python library for working with atoms

Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist et al. · Journal of Physics Condensed Matter · 2017 · 4.6K citations · Full text

Natural Sciences, Computer Science, Physics +14

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

Nicolas Mounet, Marco Gibertini, Philippe Schwaller et al. · Nature Nanotechnology · 2018 · 1.9K citations · Full text

Natural Sciences, Materials Engineering, Materials Science +14

Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman et al. · Science · 2016 · 1.6K citations · Full text

Natural Sciences, Chemistry, Physics +13

High-Entropy Alloys as a Discovery Platform for Electrocatalysis

Thomas A. A. Batchelor, Jack K. Pedersen, Simon H. Winther et al. · Joule · 2019 · 941 citations · Full text

Natural Sciences, Materials Engineering, Materials Science +14

Precision and efficiency in solid-state pseudopotential calculations

Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli et al. · npj Computational Materials · 2018 · 850 citations · Full text

Natural Sciences, Chemistry, Materials Science +17