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2021 [LaTeX]

Papers

International Journals

1 - A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites
H.-C. Wang, J. Schmidt, S. Botti, and M.A.L. Marques
J. Mater. Chem. A 9, 8501-8513 (2021)

2 - 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)

3 - A Global-optimization Study of the Phase Diagram of Free-standing Hydrogenated Two-dimensional Silicon
P. Borlido, M.A.L. Marques, and S. Botti
J. Phys. Chem. C 125, 6298-6305 (2021)

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

5 - Point defects in hexagonal silicon
L. Sun, M.R.G. Marques, M.A.L. Marques, and S. Botti
Phys. Rev. Mater. 5, 064605 (2021)

6 - Bishop hat silicene: a planar square silicon bilayer decorated with adatoms
P. Borlido, and M.A.L. Marques
Phys. Chem. Chem. Phys. 23, 16942-16947 (2021)

7 - Authorship and co-citation cultural nature in Density Functional Theory
M. Dumaz, M.A.L. Marques, and A.H. Romero
Scientometrics 126, 6681-6695 (2021)

8 - Electronic structure of molecules, surfaces, and molecules on surfaces with the local modified Becke-Johnson exchange-correlation potential
T. Rauch, M.A.L. Marques, and S. Botti
J. Chem. Theor. Comput. 17, 4746-4755 (2021)

9 - Superior carbon nanotube stability by molecular filling: a single-chirality study at extreme pressures. Carbon
C. Bousige, A. Stolz, S.D. Silva-Santos, J. Shi, W. Cui, C. Nie, M.A.L. Marques, E. Flahaut, M. Monthioux, and A. San-Miguel
Carbon 183, 884-892 (2021)

10 - Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials
T. Rauch, F. Munoz, M.A.L. Marques, and S. Botti
Phys. Rev. B 104, 064105 (2021)

11 - Structure, Magnetism, and Thermal Stability of La₂NiO_2.5F₃: A Ruddlesden–Popper Oxyfluoride Crystallizing in Space Group P42/nnm
J. Jacobs, M.A.L. Marques, H.-C. Wang, E. Dieterich, and S.G. Ebbinghaus
Inorg. Chem. 60, 13646-13657 (2021)

12 - Band gap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals
F. Tran, J. Doumont, L. Kalantari, P. Blaha, T. Rauch, P. Borlido, S. Botti, M.A.L. Marques, A. Patra, S. Jana, and P. Samal
J. Chem. Phys. 155, 104103 (2021)

13 - Finding new crystalline compounds using chemical similarity
H.-C. Wang, S. Botti, and M.A.L. Marques
NPJ Comput. Mater. 7, 12 (2021)

14 - First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride
C. Jara, T. Rauch, S. Botti, M.A.L. Marques, A. Norambuena, R. Coto, J.R. Maze, and F. Munoz
J. Phys. Chem. A 125, 1325-1335 (2021)

15 - Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction
L. Sun, M.A.L. Marques, and S. Botti
Nat. Comm. 12, 811 (2021)

16 - Meta-local density functionals: a new rung on Jacobs ladder
S. Lehtola, and M.A.L. Marques
J. Chem. Theor. Comput. 17, 943-948 (2021)

17 - Machine learning universal bosonic functionals
J. Schmidt, M. Fadel, and C.L. Benavides-Riveros
Phys. Rev. Research 3, L032063 (2021)

18 - Machine learning the derivative discontinuity of density-functional theory
J. Gedeon, J. Schmidt, M.J.P. Hodgson, J. Wetherell, C.L. Benavides-Riveros, and M.A.L. Marques
Mach. Learn.: Sci. Technol. 3, 015011 (2021)

19 - Crystal-graph attention networks for the prediction of stable materials
J. Schmidt, L. Pettersson, C. Verdozzi, S. Botti, and M.A.L. Marques
Sci. Adv. 7, eabi7948 (2021)

20 - Iodine molecule modifications with high pressure
J. Shi, S. Botti, M.A.L. Marques, T. Shinmei, T. Irifune, E. Fonda, A.-M. Flank, P. Lagarde, O. Mathon, V. Pischedda, A. Polian, J.-P. Itié, and A. San-Miguel
Phys. Chem. Chem. Phys. 23, 3321-3326 (2021)

21 - Superconducting hydrogen tubes in hafnium hydrides at high pressure
K. Gao, W. Cui, J. Chen, Q. Wang, J. Hao, J. Shi S. Botti, M.A.L. Marques, and Y. Li
Phys. Rev. B 104, 214511 (2021)

Thesis

22 - Machine Learning the Derivative Discontinuity of Density Functional Theory
Johannes Gedeon
Master thesis, Martin-Luther University of Halle-Wittenberg (2021)

23 - Approximating the electron correlation energy of quasi-one-dimensional systems using STLS theory
Pascal Sattler
Bachelor thesis, Martin-Luther University of Halle-Wittenberg (2021)

24 - The STLS Theory for the Five-dimensional Homogeneous Electron Gas
Le Viet Duc Pham
Bachelor thesis, Martin-Luther University of Halle-Wittenberg (2021)

25 - Neural network force field model of Mo_xW_1-xS₂ alloys for mechanical and thermal properties
Martin Keller
Master thesis, Martin-Luther University of Halle-Wittenberg (2021)