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Cerqueira, Tiago F.T [Author] ; Botti, Silvana [Other]; Draxl, Claudia [Other]; Rubio, Angel [Other]

Structural prediction and materials design : from high throughput to global minima optimization methods

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Jena: Friedrich-Schiller-Universität Jena, 2017
Cerqueira, Tiago F.T [Author] ; Friedrich-Schiller-Universität Jena

Structural prediction and materials design : from high throughput to global minima optimization methods

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Jena, 2016
Schmidt, Jonathan [Author]; Wang, Hai-Chen [Author]; Cerqueira, Tiago F.T [Author]; Botti, Silvana [Author]; Marques, Miguel [Author]

A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals

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2022

Published in: Scientific data ; 9(2022), 1, Artikel-ID 64
Hoffmann, Noah [Author]; Cerqueira, Tiago F.T [Author]; Borlido, Pedro [Author]; Sanna, Antonio [Author]; Schmidt, Jonathan [Author]; Marques, Miguel [Author]

Searching for ductile superconducting Heusler X2YZ compounds

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2023

Published in: npj computational materials ; 9(2023), Artikel-ID 138
Schmidt, Jonathan [Author]; Hoffmann, Noah [Author]; Wang, Hai-Chen [Author]; Borlido, Pedro [Author]; Carriço, Pedro J. M. A. [Author]; Cerqueira, Tiago F.T [Author]; Botti, Silvana [Author]; Marques, Miguel [Author]

Machine-learning-assisted determination of the global zero-temperature phase diagram of materials

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2023

Published in: Advanced materials ; 35(2023), 22, Artikel-ID 2210788, Seite 1-13
Cerqueira, Tiago F. T.; Sanna, Antonio; Marques, Miguel A. L.

Sampling the Materials Space for Conventional Superconducting Compounds

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Wiley, 2024

Published in: Advanced Materials
Carriço, Pedro J. M. A.; Ferreira, Márcio; Cerqueira, Tiago F. T.; Nogueira, Fernando; Borlido, Pedro

High-refractive-index materials screening from machine learning and ab initio methods

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American Physical Society (APS), 2024

Published in: Physical Review Materials
Hoffmann, Noah; Cerqueira, Tiago F. T.; Borlido, Pedro; Sanna, Antonio; Schmidt, Jonathan; Marques, Miguel A. L.

Searching for ductile superconducting Heusler X2YZ compounds

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Springer Science and Business Media LLC, 2023

Published in: npj Computational Materials
Schmidt, Jonathan; Wang, Hai-Chen; Cerqueira, Tiago F. T.; Botti, Silvana; Marques, Miguel A. L.

A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals

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Springer Science and Business Media LLC, 2022

Published in: Scientific Data
Hoffmann, Noah; Cerqueira, Tiago F. T.; Schmidt, Jonathan; Marques, Miguel A. L.

Superconductivity in antiperovskites

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Springer Science and Business Media LLC, 2022

Published in: npj Computational Materials
Shi, Jingming; Cerqueira, Tiago F. T.; Cui, Wenwen; Nogueira, Fernando; Botti, Silvana; Marques, Miguel A. L.

High-throughput search of ternary chalcogenides for p-type transparent electrodes

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Springer Science and Business Media LLC, 2017

Published in: Scientific Reports
Cui, Wenwen; Cerqueira, Tiago F. T.; Botti, Silvana; Marques, Miguel A. L.; San-Miguel, Alfonso

Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure

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Royal Society of Chemistry (RSC), 2016

Published in: Physical Chemistry Chemical Physics
Cerqueira, Tiago F. T.; Lin, Sun; Amsler, Maximilian; Goedecker, Stefan; Botti, Silvana; Marques, Miguel A. L.

ChemInform Abstract: Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction

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Wiley, 2015

Published in: ChemInform
Sarmiento‐Perez, Rafael; Cerqueira, Tiago F. T.; Koerbel, Sabine; Botti, Silvana; Marques, Miguel A. L.

ChemInform Abstract: Prediction of Stable Nitride Perovskites

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Wiley, 2015

Published in: ChemInform
Sarmiento-Pérez, Rafael; Cerqueira, Tiago F. T.; Körbel, Sabine; Botti, Silvana; Marques, Miguel A. L.

Correction to Prediction of Stable Nitride Perovskites

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American Chemical Society (ACS), 2015

Published in: Chemistry of Materials
Cerqueira, Tiago F. T.; Lin, Sun; Amsler, Maximilian; Goedecker, Stefan; Botti, Silvana; Marques, Miguel A. L.

Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction

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American Chemical Society (ACS), 2015

Published in: Chemistry of Materials
Sarmiento-Pérez, Rafael; Cerqueira, Tiago F. T.; Körbel, Sabine; Botti, Silvana; Marques, Miguel A. L.

Prediction of Stable Nitride Perovskites

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American Chemical Society (ACS), 2015

Published in: Chemistry of Materials
Cerqueira, Tiago F. T.; Oliveira, Micael J. T.; Marques, Miguel A. L.

Benchmarking the AK13 Exchange Functional: Ionization Potentials and Electron Affinities

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American Chemical Society (ACS), 2014

Published in: Journal of Chemical Theory and Computation
Sanna, Antonio; Cerqueira, Tiago F. T.; Fang, Yue-Wen; Errea, Ion; Ludwig, Alfred; Marques, Miguel A. L.

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

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Springer Science and Business Media LLC, 2024

Published in: npj Computational Materials
Cerqueira, Tiago F. T.; Sarmiento-Pérez, Rafael; Amsler, Maximilian; Nogueira, F.; Botti, Silvana; Marques, Miguel A. L.

Materials Design On-the-Fly

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American Chemical Society (ACS), 2015

Published in: Journal of Chemical Theory and Computation

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