Publications [LaTeX]

Papers

International Journals

1 - Atomically thin Pythagorean tilings in two-dimensions
A.W. Huran, H.-C. Wang, A. San-Miguel, and M.A.L. Marques
J. Phys. Chem. Lett. 12, 4972-4979 (2021)

2 - Two-dimensional binary metal-oxide quasicrystal approximants
A.W. Huran, H.-C. Wang, and M.A.L. Marques
2D Mater. 8, 045002 (2021)

3 - Novel two-dimensional silicon–carbon binaries by crystal structure prediction
P. Borlido, A.W. Huran, M.A.L. Marques, and S. Botti
Phys. Chem. Chem. Phys. (selected as 2020 HOT PCCP Article) 22, 8442-8449 (2020)

4 - Exchange-correlation functionals for band gaps of solids: Benchmark, reparametrization and machine learning
P. Borlido, J. Schmidt, A.W. Huran, F. Tran, M.A.L. Marques, and S. Botti
NPJ Comput. Mater. 6, 96 (2020)

5 - Tight-binding parameterizations of Ti and Ba oxides and their application for the prediction of two-dimensional phases
A.W. Huran, and M.A.L. Marques
Phys. Status Solidi B 257, 1900634 (2019)

6 - Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
F. Tran, J. Doumont, L. Kalantari, A.W. Huran, M.A.L. Marques, and P. Blaha
J. Appl. Phys. 126, 110902 (2019)

7 - Structural prediction of stabilized atomically-thin tin layers
P. Borlido, A.W. Huran, M.A.L. Marques, and S. Botti
NPJ 2D Mater. Appl. 3, 21 (2019)

8 - Large-scale benchmark of exchange-correlation functionals for the determination of electronic band gaps of solids
P. Borlido, T. Aull, A.W. Huran, Fabien Tran, M.A.L. Marques, and S. Botti
J. Chem. Theor. Comput. 15, 5069-5079 (2019)

9 - Efficient automatized density-functional tight-binding parameterizations: Application to group IV elements
A. Huran, C. Steigemann, T. Frauenheim, B. Aradi, and M.A.L. Marques
J. Chem. Theory Comput. 14, 2947-2954 (2018)