Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction

by Lin Sun, Miguel A. L. Marques, Silvana Botti
Published 2021-02-01

Predicting stable crystalline compounds using chemical similarity

by Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques
Published 2021-01-01

Recent developments in libxc — A comprehensive library of functionals for density functional theory

by Susi Lehtola, Conrad Steigemann, Micael J.T. Oliveira, Miguel A.L. Marques
Published 2018-01-01

Emergence of superconductivity in doped H2O ice at high pressure

by José A. Flores-Livas, Antonio Sanna, Miglė Graužinytė, Arkadiy Davydov, Stefan Goedecker, Miguel A. L. Marques
Published 2017-07-01