Publications [LaTeX]

Papers

International Journals

1 - 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 Comput. Mater. 10, 44 (2024)

2 - Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
M.L. Evans, J. Bergsma, A. Merkys, C.W. Andersen, O.B. Andersson, D. Beltran, E. Blokhin, T.M. Boland, R.C. Balderas, K. Choudhary, AD Diaz, RD Garcia, H Eckert, K Eimre, MEF Montero, AM Krajewski, JJ Mortensen, TFT Cerqueira, et al.
Digit. Discov. 3 (8), 1509-1533 (2024)

3 - 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
Mater. Today Phys. 48, 101560 (2024)

4 - High-refractive-index materials screening from machine learning and ab initio methods
Pedro J.M.A. Carriço, Márcio Ferreira, Tiago F.T. Cerqueira, Fernando Nogueira, Pedro Borlido
Phys. Rev. Mater. 8, 015201 (2024)

5 - Sampling the Materials Space for Conventional Superconducting Compounds
Tiago F.T. Cerqueira, Antonio Sanna, Miguel A.L. Marques
Adv. Mater. 36(1), 2307085 (2024)

6 - Searching Materials Space for Hydride Superconductors at Ambient Pressure
Tiago F.T. Cerqueira, Yue-Wen Fang, Ion Errea, Antonio Sanna, Miguel A.L. Marques
Adv. Funct. Mater. 34(40), 2404043 (2024)

7 - Machine-Learning-Assisted Determination of the Global Zero-Temperature Phase Diagram of Materials
J. Schmidt, N. Hoffmann, H.C. Wang, Pedro Borlido, Pedro J.M.A. Carriço, Tiago F.T. Cerqueira, Silvana Botti, Miguel A.L. Marques
Adv. Mater. 35(22), 2210788 (2023)

8 - Searching for ductile superconducting Heusler X2YZ compounds
N. Hoffmann, Tiago F.T. Cerqueira, Pedro Borlido, Antonio Sanna, J. Schmidt, Miguel A.L. Marques
NPJ Comput. Mater. 9(1), 138 (2023)

9 - A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals
Jonathan Schmidt, Hai-Chen Wang, Tiago F.T. Cerqueira, Silvana Botti, and Miguel A.L. Marques
Scientific Data 9, 1-8 (2022)

10 - Superconductivity in antiperovskites
Noah Hoffmann, Tiago F.T. Cerqueira, Jonathan Schmidt, Miguel A.L. Marques
npj Computational Materials 8, 150 (2022)

11 - High-pressure phases of VO2 from the combination of Raman scattering and ab initio structural search
Victor Balédent, Tiago F.T. Cerqueira, Rafael Sarmiento-Pérez, Abhay Shukla, Christophe Bellin, Marino Marsi, Jean-Paul Itié, Matteo Gatti, Miguel A.L. Marques, Silvana Botti, Jean-Pascal Rueff
Physical Review B 97, 024107 (2018)

12 - From mesoscale to nanoscale mechanics in single-wall carbon nanotubes
Abraao C Torres-Dias, Tiago F.T. Cerqueira, Wenwen Cui, Miguel A.L. Marques, Silvana Botti, Denis Machon, Markus A Hartmann, Yiwei Sun, David J Dunstan, Alfonso San-Miguel
Carbon 123, 145-150 (2017)

13 - High-throughput search of ternary chalcogenides for p-type transparent electrodes
Jingming Shi, Tiago F.T. Cerqueira, Wenwen Cui, Fernando Nogueira, Silvana Botti, Miguel A.L. Marques
Scientific Reports 7, 43179 (2017)

14 - Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study
RS Alencar, Wenwen Cui, AC Torres-Dias, Tiago F.T. Cerqueira, Silvana Botti, Miguel A.L. Marques, OP Ferreira, Ch Laurent, A Weibel, D Machon, DJ Dunstan, AG Souza Filho, A San-Miguel
Carbon 125, 429-436 (2017)

15 - Radial collapse of carbon nanotubes for conductivity optimized polymer composites
Félix Balima, Sylvie Le Floch, Christophe Adessi, Tiago F.T. Cerqueira, Nicholas Blanchard, Raúl Arenal, Annie Brûlet, Miguel A.L. Marques, Silvana Botti, Alfonso San-Miguel
Carbon 106, 64-73 (2016)

16 - Prediction and Synthesis of a Non-Zintl Silicon Clathrate
Tiago F.T. Cerqueira, Stéphane Pailhès, Régis Debord, Valentina M Giordano, Romain Viennois, Jingming Shi, Silvana Botti, Miguel A.L. Marques
Chemistry of Materials 28, 3711-3717 (2016)

17 - Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure
Wenwen Cui, Tiago F.T. Cerqueira, Silvana Botti, Miguel A.L. Marques, Alfonso San-Miguel
Physical Chemistry Chemical Physics 18, 19926-19932 (2016)

18 - Novel phases of lithium-aluminum binaries from first-principles structural search
Rafael Sarmiento-Pérez, Tiago F.T. Cerqueira, Irais Valencia-Jaime, Maximilian Amsler, Stefan Goedecker, Aldo H Romero, Silvana Botti, Miguel A.L. Marques
The Journal of Chemical Physics 142, 024710 (2015)

19 - Prediction of Stable Nitride Perovskites
Rafael Sarmiento-Pérez, Tiago F.T. Cerqueira, Sabine Körbel, Silvana Botti, Miguel A.L. Marques
Chemistry of Materials 27, 5957-5963 (2015)

20 - Materials design on-the-fly
Tiago F.T. Cerqueira, Rafael Sarmiento-Pérez, Maximilian Amsler, F. Nogueira, Silvana Botti, Miguel A.L. Marques
Journal of Chemical Theory and Computation 11, 3955-3960 (2015)

21 - Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction
Tiago F.T. Cerqueira, Sun Lin, Maximilian Amsler, Stefan Goedecker, Silvana Botti, Miguel A.L. Marques
Chemistry of Materials 27, 4562-4573 (2015)

22 - Benchmarking the AK13 Exchange Functional: Ionization Potentials and Electron Affinities
Tiago F.T. Cerqueira, M.J.T. Oliveira, M.A.L. Marques
J. Chem. Theory Comput. 10, 5625-5629 (2014)

23 - Density-functional tight-binding study of the collapse of carbon nanotubes under hydrostatic pressure
Tiago F.T. Cerqueira, Silvana Botti, Alfonso San-Miguel, Miguel A.L. Marques
Carbon 69, 355-360 (2014)

24 - Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural search
Rafael Sarmiento-Pérez, Tiago F.T. Cerqueira, Irais Valencia-Jaime, Maximilian Amsler, Stefan Goedecker, Silvana Botti, Miguel A.L. Marques, Aldo H Romero
New Journal of Physics 15, 115007 (2013)

25 - The crystal structure of p-type transparent conductive oxide CuBO2
Tiago F.T. Cerqueira, Rafael Sarmiento-Pérez, Fabio Trani, Maximilian Amsler, Stefan Goedecker, Miguel A.L. Marques, Silvana Botti
Mrs Communications 3, 157-160 (2013)

Communications

Poster

26 - Numeric local pseudopotentials through evolutionary optimisation
Fernando Nogueira, Tiago Cerqueira
CMD31-General Conference of the Condensed Matter Division of the European Physical Society (2024)

27 - High-throughput search of B-C-X superconductors
Pedro Borlido, Tiago F.T. Cerqueira, Fernando Nogueira
CMD31-General Conference of the Condensed Matter Division of the European Physical Society (2024)

28 - Polytypism in nanostructure AgBiSe2
J.N.Q. Oliveira, J. Batista, A. Fontes, Tiago F.T. Cerqueira, F. Nogueira, J.A. Paixão
2º Encontro Nacional de Cristalografia Lisboa, 15-16/7 (2022)

29 - First-principles calculation of superconducting transition temperature of Al-Li-Pd ternary materials
Josué Vermelo, Fernando Nogueira, Tiago F.T. Cerqueira
Física2022, 23ª Conferência Nacional de Física, 7-10/9 (2022)

30 - Phase diagrams of high-pressure ternary systems
João N.Q. Oliveira, Fernando Nogueira, Tiago F.T. Cerqueira
Física2022-23ª Conferência Nacional de Física, 7-10/9 (2022)

31 - Superconductivity in antiperovskites
Noah Hoffmann, Tiago F.T. Cerqueira, Jonathan Schmidt, Miguel A. L. Marques
Física2022, 23ª Conferência Nacional de Física, 7-10/9 (2022)

32 - Large scale screening of high refractive index materials
Pedro J.M.A. Carriço, Pedro Borlido, Márcio Ferreira, Tiago F.T. Cerqueira
Física2022, 23ª Conferência Nacional de Física, 7-10/9 (2022)

33 - Automated search for new I-V-VI(2) thermoelectric materials
Tiago F.T. Cerqueira, Fernando Nogueira
Towards understanding and modelling intense electronic excitation / CA17126, Working Group Meeting + MC Meeting + Core Group Meeting, 17 & 18 February 2020, Warsaw, Poland (2020)