Scientific Interests

Density Functional Theory, Carbon nanotubes

Publications [LaTeX]

Papers

International Journals

1 - Machine-Learning-Assisted Determination of the Global Zero-Temperature Phase Diagram of Materials
J. Schmidt, N. Hoffmann, H.-C. Wang, P. Borlido, P.J.M.A. Carriço, T.F.T. Cerqueira, S. Botti, and M.A.L. Marques
Adv. Mater. 35, 2210788 (2023)

2 - Searching for ductile superconducting Heusler X₂YZ compounds
N. Hoffmann, T.F.T. Cerqueira, P. Borlido, A. Sanna, J. Schmidt, and M.A.L. Marques
npj Comput. Mater. 9, 138 (2023)

3 - A new dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals
J. Schmidt, H.-C. Wang, T.F.T. Cerqueira, S. Botti, and M.A.L. Marques
Sci. Data 9, 64 (2022)

4 - Superconductivity in antiperovskites
N. Hoffmann, T.F.T. Cerqueira, J. Schmidt, and M.A.L. Marques
npj Comput. Mater. 8, 150 (2022)

5 - High-pressure phases of VO₂ from the combination of Raman scattering and ab initio structural search
V. Balédent, T.F.T. Cerqueira, R. Sarmiento-Pérez, A. Shukla, C. Bellin, M. Marsi, J.-P. Itié, M. Gatti, M.A.L. Marques, S. Botti, and J.-P. Rueff
Phys. Rev. B 97, 024107 (2018)

6 - From mesoscale to nanoscale mechanics in single-wall carbon nanotubes
A.C. Torres-Dias, T.F.T. Cerqueira, W. Cui, M.A.L. Marques, S. Botti, D. Machon, M.A. Hartmann, Y. Sun, D.J. Dunstan, and A. San-Miguel
Carbon 123, 145-150 (2017)

7 - High-throughput search of ternary chalcogenides for p-type transparent electrodes
J. Shi, T.F.T. Cerqueira, W. Cui, F. Nogueira, S. Botti, and M.A.L. Marques
Sci. Rep. 7, 43179 (2017)

8 - Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study
R.S. Alencar, W. Cui, A.C. Torres-Dias, T.F.T. Cerqueira, S. Botti, M.A.L. Marques, O.P. Ferreira, Ch. Laurent, A. Weibel, D. Machon, D.J. Dunstan, A.G. Souza Filho, and A. San-Miguel
Carbon 125, 429-436 (2017)

9 - Radial collapse of carbon nanotubes for conductivity optimized polymer composites
F. Balima, S. Le Floch, C. Adessi, T.F.T. Cerqueira, N. Blanchard, R. Arenal, A. Brûlet, M.A.L. Marques, S. Botti, and A. San-Miguel
Carbon 106, 64-73 (2016)

10 - Prediction and synthesis of a non-Zintl silicon clathrate
T.F.T. Cerqueira, Stéphane Pailhès, Régis Debord, Valentina M. Giordano, Romain Viennois, Jingming Shi, Silvana Botti, and M.A.L. Marques
Chem. Mater. 28, 3711-3717 (2016)

11 - Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure
W. Cui, T.F.T. Cerqueira, S. Botti, M.A.L. Marques, and A. San-Miguel
Phys. Chem. Chem. Phys. 18, 19926-19932 (2016)

12 - Novel phases of lithium-aluminum binaries from first-principles structural search
R. Sarmiento-Pérez, T.F.T. Cerqueira, I. Valencia-Jaime, M. Amsler, S. Goedecker, A.H. Romero, S. Botti, and M.A.L. Marques
J. Chem. Phys. 142, 024710 (2015)

13 - Prediction of Stable Nitride Perovskites
R. Sarmiento-Pérez, T.F.T. Cerqueira, Sabine Körbel, Silvana Botti, and M.A.L. Marques
Chem. Mater. 27, 5957-5963 (2015)

14 - Materials design on-the-fly
T.F.T. Cerqueira, R. Sarmiento-Pérez, M. Amsler, F. Nogueira, S. Botti, and M.A.L. Marques
J. Chem. Theory Comput. 11, 3955-3960 (2015)

15 - Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction
T.F.T. Cerqueira, Sun Lin, M. Amsler, S. Goedecker, S. Botti, and M.A.L. Marques
Chem. Mater. 27, 4562-4573 (2015)

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

17 - Density-functional tight-binding study of the collapse of Carbon Nanotubes under hydrostatic pressure
T.F.T. Cerqueira, S. Botti, A. San Miguel, and M.A.L. Marques
Carbon 69, 355-360 (2014)

18 - Sodium-gold binaries: novel structures for ionic compounds from ab initio structural search
R. Sarmiento-Pérez, T.F.T. Cerqueira, I. Valencia-Jaime, M. Amsler, S. Goedecker, S. Botti, M.A.L. Marques, and A.H. Romero
New J. of Phys. 15, 115007 (2013)

19 - The crystal structure of the p-type transparent conductive oxide CuBO₂
T.F.T. Cerqueira, R. Sarmiento-Pérez, F. Trani, M. Amsler, S. Goedecker, M.A.L. Marques, and S. Botti
MRS Communications 3, 157-160 (2013)