A non-orthogonal representation for materials based on chemical similarity

Tiago F.T. Cerqueira, Haichen Wang, Silvana Botti, Miguel Alexandre Lopes Marques:
npj Computational Materials (2026)

Universal machine learning potentials under pressure

Antoine Loew, Jonathan Schmidt, Silvana Botti, Miguel Alexandre Lopes Marques:
JPhys Materials (2026)

Accelerating point defect photo-emission calculations with machine learning interatomic potentials

Kartikeya Sharma, Antoine Loew, Haiyuan Wang, Fredrik Andreas Nilsson, Manjari Jain, Miguel Alexandre Lopes Marques, Kristian Sommer Thygesen:
npj Computational Materials (2025)

Ambient pressure high temperature superconductivity in RbPH3 facilitated by ionic anharmonicity

Đorđe Dangić, Yuewen Fang, Tiago F.T. Cerqueira, Antonio Sanna, Trinidad Novoa, Hao Gao, Miguel Alexandre Lopes Marques, Ion Errea:
Computational Materials Today (2025)

Enhanced Superconductivity in X4H15 Compounds via Hole-Doping at Ambient Pressure

Kun Gao, Wenwen Cui, Tiago F.T. Cerqueira, Haichen Wang, Silvana Botti, Miguel Alexandre Lopes Marques:
Advanced Science (2025)

Generative AI for crystal structures: a review

Pierre Paul Breuck, Haichen Wang, Gian Marco Rignanese, Silvana Botti, Miguel Alexandre Lopes Marques:
npj Computational Materials (2025)

High-throughput study of kagome compounds in the AV3Sb5 family

Thalis H.B. Silva, Tiago F.T. Cerqueira, Haichen Wang, Miguel Alexandre Lopes Marques:
Digital Discovery (2025)

In-Architecture X-ray Assisted C–Br Dissociation for On-Surface Fabrication of Nanodiamond Chains

Yan Wang, Niklas Grabicki, Hibiki Orio, José David Cojal González, Juan Li, Jie Gao, Xiaoxi Zhang, Tiago F.T. Cerqueira, Miguel Alexandre Lopes Marques, Zhaotan Jiang, Friedrich T. Reinert, Oliver Dumele, Carlos Andrés Palma:
ACS Applied Nano Materials (2025)

Machine-learning accelerated prediction of two-dimensional conventional superconductors

Thalis H. B. Silva, Théo Cavignac, Tiago F. T. Cerqueira, Hai-Chen Wang, Miguel A. L. Marques:
Materials Horizons (2025)

Structural and electronic tunability of Ruddlesden–Popper oxyfluorides through nickel–copper substitution in La2Ni1−xCuxO2.5F3 (0 ≤ x ≤ 1)

Jonas Jacobs, Clemens Ritter, Ke Xu, Jörn Günne, Haichen Wang, Miguel Alexandre Lopes Marques, Anja Hofmann, Roland Marschall, Stefan G. Ebbinghaus:
Journal of Materials Chemistry A (2025)

The maximum Tc of conventional superconductors at ambient pressure

Kun Gao, Tiago F.T. Cerqueira, Antonio Sanna, Yuewen Fang, Đorđe Dangić, Ion Errea, Haichen Wang, Silvana Botti, Miguel Alexandre Lopes Marques:
Nature Communications (2025)

Universal machine learning interatomic potentials are ready for phonons

Antoine Loew, Dewen Sun, Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques:
npj Computational Materials (2025)

Assessing Exchange-Correlation Functionals for Accurate Densities of Solids

Ayoub Aouina, Pedro Borlido, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2024)

Computational prediction and characterization of CuI-based ternary p-type transparent conductors

Michael Seifert, Tomáš Rauch, Miguel A. L. Marques, Silvana Botti:
Journal of Materials Chemistry C (2024)

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Matthew L. Evans, Johan Bergsma, Andrius Merkys, Casper W. Andersen, Oskar B. Andersson, Daniel Beltrán, Evgeny Blokhin, Tara M. Boland, Rubén Castañeda Balderas, Kamal Choudhary, Alberto Díaz Díaz, Rodrigo Domínguez García, Hagen Eckert, Kristjan Eimre, María Elena Fuentes Montero, Adam M. Krajewski, Jens Jørgen Mortensen, José Manuel Nápoles Duarte, Jacob Pietryga, Ji Qi, Felipe de Jesús Trejo Carrillo, Antanas Vaitkus, Jusong Yu, Adam Zettel, Pedro Baptista Castro, Johan Carlsson, Tiago F. T. Cerqueira, Simon Divilov, Hamidreza Hajiyani, Felix Hanke, Kevin Jose, Corey Oses, Janosh Riebesell, Jonathan Schmidt, Donald Winston, Christen Xie, Xiaoyu Yang, Sara Bonella, Silvana Botti, Stefano Curtarolo, Claudia Draxl, Luis Edmundo Fuentes Cobas, Adam Hospital, Zi-Kui Liu, Miguel A. L. Marques, Nicola Marzari, Andrew J. Morris, Shyue Ping Ong, Modesto Orozco, Kristin A. Persson, Kristian S. Thygesen, Chris Wolverton, Markus Scheidgen, Cormac Toher, Gareth J. Conduit, Giovanni Pizzi, Saulius Gražulis, Gian-Marco Rignanese, Rickard Armiento:
Digital Discovery (2024)

Exploring flat-band properties in two-dimensional M3QX7 compounds

Hai-Chen Wang, Tomáš Rauch, Andres Tellez-Mora, Ludger Wirtz, Aldo H. Romero, Miguel A. L. Marques:
Physical Chemistry Chemical Physics (2024)

Improving machine-learning models in materials science through large datasets

Jonathan Schmidt, Tiago F.T. Cerqueira, Aldo H. Romero, Antoine Loew, Fabian Jäger, Hai-Chen Wang, Silvana Botti, Miguel A.L. Marques:
Materials Today Physics (2024)

Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds

Antonio Sanna, Tiago F. T. Cerqueira, Yue-Wen Fang, Ion Errea, Alfred Ludwig, Miguel A. L. Marques:
npj Computational Materials (2024)

Prediction of high- Tc superconductivity in ternary actinium beryllium hydrides at low pressure

Kun Gao, Wenwen Cui, Jingming Shi, Artur P. Durajski, Jian Hao, Silvana Botti, Miguel A. L. Marques, Yinwei Li:
Physical Review B (2024)

Ruddlesden-Popper Oxyfluorides La2Ni1-xCuxO3F2 (0 ≤ x ≤ 1): Impact of the Ni/Cu Ratio on the Structure

Jonas Jacobs, Hai-Chen Wang, Miguel A. L. Marques, Ke Xu, Jörn Günne, Stefan G. Ebbinghaus:
Inorganic Chemistry (2024)

Ruddlesden-Popper Oxyfluorides La2Ni1-xCuxO3F2 (0 ≤ x ≤ 1): Impact of the Ni/Cu Ratio on the Thermal Stability and Magnetic Properties

Jonas Jacobs, Hai-Chen Wang, Miguel A. L. Marques, Stefan G. Ebbinghaus:
Inorganic Chemistry (2024)

Sampling the Materials Space for Conventional Superconducting Compounds

Tiago F. T. Cerqueira, Antonio Sanna, Miguel A. L. Marques:
Advanced Materials (2024)

Searching Materials Space for Hydride Superconductors at Ambient Pressure

Tiago F. T. Cerqueira, Yue-Wen Fang, Ion Errea, Antonio Sanna, Miguel A. L. Marques:
Advanced Functional Materials (2024)

Training machine learning interatomic potentials for accurate phonon properties

Antoine Loew, Hai-Chen Wang, Tiago F T Cerqueira, Miguel A L Marques:
Machine Learning: Science and Technology (2024)

Homogeneous electron liquid in arbitrary dimensions beyond the random phase approximation

L.V. Duc Pham, Pascal Sattler, Miguel A L Marques, Carlos L Benavides-Riveros:
New Journal of Physics (2023)