Tiago Cerqueira
Tiago Cerqueira
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Prediction of stable nitride perovskites
R Sarmiento-Pérez, TFT Cerqueira, S Körbel, S Botti, MAL Marques
Chemistry of Materials 27 (17), 5957-5963, 2015
Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction
TFT Cerqueira, S Lin, M Amsler, S Goedecker, S Botti, MAL Marques
Chemistry of Materials 27 (13), 4562-4573, 2015
High-throughput search of ternary chalcogenides for p-type transparent electrodes
J Shi, TFT Cerqueira, W Cui, F Nogueira, S Botti, MAL Marques
Scientific reports 7 (1), 1-13, 2017
Density-functional tight-binding study of the collapse of carbon nanotubes under hydrostatic pressure
TFT Cerqueira, S Botti, A San-Miguel, MAL Marques
Carbon 69, 355-360, 2014
From mesoscale to nanoscale mechanics in single-wall carbon nanotubes
AC Torres-Dias, TFT Cerqueira, W Cui, MAL Marques, S Botti, D Machon, ...
Carbon 123, 145-150, 2017
Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study
RS Alencar, W Cui, AC Torres-Dias, TFT Cerqueira, S Botti, MAL Marques, ...
Carbon 125, 429-436, 2017
Radial collapse of carbon nanotubes for conductivity optimized polymer composites
F Balima, S Le Floch, C Adessi, TFT Cerqueira, N Blanchard, R Arenal, ...
Carbon 106, 64-73, 2016
Materials design on-the-fly
TFT Cerqueira, R Sarmiento-Pérez, M Amsler, F Nogueira, S Botti, ...
Journal of Chemical Theory and Computation 11 (8), 3955-3960, 2015
Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural search
R Sarmiento-Pérez, TFT Cerqueira, I Valencia-Jaime, M Amsler, ...
New Journal of Physics 15 (11), 115007, 2013
Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure
W Cui, TFT Cerqueira, S Botti, MAL Marques, A San-Miguel
Physical Chemistry Chemical Physics 18 (29), 19926-19932, 2016
Novel phases of lithium-aluminum binaries from first-principles structural search
R Sarmiento-Pérez, TFT Cerqueira, I Valencia-Jaime, M Amsler, ...
The Journal of Chemical Physics 142 (2), 024710, 2015
Benchmarking the AK13 Exchange Functional: Ionization Potentials and Electron Affinities
TFT Cerqueira, MJT Oliveira, MAL Marques
Journal of Chemical Theory and Computation 10 (12), 5625-5629, 2014
The crystal structure of p-type transparent conductive oxide CuBO2
TFT Cerqueira, R Sarmiento-Pérez, F Trani, M Amsler, S Goedecker, ...
Mrs Communications 3 (3), 157-160, 2013
Prediction and synthesis of a non-zintl silicon clathrate
TFT Cerqueira, S Pailhes, R Debord, VM Giordano, R Viennois, J Shi, ...
Chemistry of Materials 28 (11), 3711-3717, 2016
High-pressure phases of from the combination of Raman scattering and ab initio structural search
V Balédent, TTF Cerqueira, R Sarmiento-Pérez, A Shukla, C Bellin, ...
Physical Review B 97 (2), 024107, 2018
A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals
J Schmidt, HC Wang, TFT Cerqueira, S Botti, MAL Marques
Scientific Data 9 (1), 1-8, 2022
Superconductivity in antiperovskites
N Hoffmann, TFT Cerqueira, J Schmidt, MAL Marques
npj Computational Materials 8 (1), 1-10, 2022
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