Publications [LaTeX]

Papers

International Journals

1 - 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)

2 - 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)

3 - 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)

4 - 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)

5 - 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)

6 - 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)

7 - 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)

8 - 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)

9 - 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)

10 - 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)

11 - Materials Design On-the-Fly
Tiago F. T. Cerqueira, Rafael Sarmiento-Pérez, Maximilian Amsler, F. Nogueira, Silvana Botti, Miguel A. L. Marques
J. Chem. Theory Comput. 11, 3955-3960 (2015)

12 - 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)

13 - 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)

14 - 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)

15 - 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)

16 - 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)

17 - Density-based mixing parameter for hybrid functionals
M.A.L. Marques, J. Vidal, M.J.T. Oliveira, L. Reining, S. Botti
Phys. Rev. B 83, 035119 (2011)

18 - Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations
M.J.T. Oliveira, S. Botti, and M.A.L. Marques
Phys. Chem. Chem. Phys. 13, 15055-15061 (2011)

19 - Excitonic effects in the optical properties of CdSe nanowires
J.G. Vilhena, S. Botti, and M.A.L. Marques
accepted for publication in Appl. Phys. Lett. (2010)

20 - Optical and magnetic properties of boron fullerenes
S. Botti, A. Castro, N.N. Lathiotakis, X. Andrade, and M.A.L. Marques
Phys. Chem. Chem. Phys. 11, 4523-4527 (2009)

21 - Alloying effects on the optical properties of Ge_1-xSi_x nanocrystals from TDDFT and comparison with effective-medium theory
S. Botti, H.-C. Weissker, and M.A.L. Marques
Phys. Rev. B 79, 155440 (2009)

22 - Ab initio calculation and modelling of van der Waals interactions between nanostructures and surfaces
S. Botti, A. Castro, X. Andrade, A. Rubio, and M.A.L. Marques
Phys. Rev. B 78, 035333 (2008)

23 - Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons
M.A.L. Marques, A. Castro, G. Malloci, G. Mulas, and S. Botti
J. Chem. Phys. 127, 014107 (2007)

24 - Identification of CdSe fullerene-like nanoparticles from optical spectroscopy calculations
S. Botti and M.A.L. Marques
Phys. Rev. B 75, 035311 (2007)

25 - A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
Xavier Andrade, Silvana Botti, M.A.L. Marques, and Angel Rubio
J. Chem. Phys. 126, 184106 (2007)

26 - The planar-to-tubular structural transition in boron clusters from optical absorption
M.A.L. Marques, Silvana Botti
J. Chem. Phys. 123, 014310 (2005)

Portuguese Journals

27 - O que É a Teoria dos Funcionais da Densidade?
Miguel A. L. Marques e Silvana Botti
Gazeta de Física 29-4, 10-15 (2006)

Communications

Poster

28 - Modeling van der Waals interactions between proteins and inorganic surfaces from ab-initio calculations
M.J.T. Oliveira, S. Botti, and M.A.L. Marques
ETSF Workshop 2010 Berlin, Germany, October 12-15 (2010)

29 - Modeling van der Waals interactions between proteins and inorganic surfaces from ab-initio calculations
M.J.T. Oliveira, S. Botti, and M.A.L. Marques
Psi-k Conference 2010 Berlin, Germany, September 12-16 (2010)