Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction by Lin Sun, Miguel A. L. Marques, Silvana Botti

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Superconductivity in antiperovskites by Noah Hoffmann, Tiago F. T. Cerqueira, Jonathan Schmidt, Miguel A. L. Marques

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Machine learning guided high-throughput search of non-oxide garnets by Jonathan Schmidt, Hai-Chen Wang, Georg Schmidt, Miguel A. L. Marques

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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

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The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining by Henning Glawe, Antonio Sanna, E K U Gross, Miguel A L Marques

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Computational screening of materials with extreme gap deformation potentials by Pedro Borlido, Jonathan Schmidt, Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques

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Homogeneous electron liquid in arbitrary dimensions beyond the random phase approximation by L V Duc Pham, Pascal Sattler, Miguel A L Marques, Carlos L Benavides-Riveros

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Searching for ductile superconducting Heusler X2YZ compounds by Noah Hoffmann, Tiago F. T. Cerqueira, Pedro Borlido, Antonio Sanna, Jonathan Schmidt, Miguel A. L. Marques

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Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds by Antonio Sanna, Tiago F. T. Cerqueira, Yue-Wen Fang, Ion Errea, Alfred Ludwig, Miguel A. L. Marques

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Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural search by Rafael Sarmiento-Pérez, Tiago F T Cerqueira, Irais Valencia-Jaime, Maximilian Amsler, Stefan Goedecker, Silvana Botti, Miguel A L Marques, Aldo H Romero

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