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\begin{itemize}
\section*{Papers}

\subsection*{International Journals}

\item[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 \textbf{9}, 8501-8513 (2021).

\item[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. \textbf{12}, 4972-4979 (2021).

\item[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 \textbf{125}, 6298-6305 (2021).

\item[4] ``Two-dimensional binary metal-oxide quasicrystal approximants'', A.\,W. Huran, H.-C. Wang, and M.\,A.\,L. Marques, 2D Mater. \textbf{8}, 045002 (2021).

\item[5] ``Point defects in hexagonal silicon'', L. Sun, M.\,R.\,G. Marques, M.\,A.\,L. Marques, and S. Botti, Phys. Rev. Mater. \textbf{5}, 064605 (2021).

\item[6] ``Bishop hat silicene: a planar square silicon bilayer decorated with adatoms'', P. Borlido, M.\,A.\,L. Marques, Phys. Chem. Chem. Phys. \textbf{23}, 16942-16947 (2021).

\item[7] ``Authorship and co-citation cultural nature in Density Functional Theory'', M. Dumaz, M.\,A.\,L. Marques, and A.\,H. Romero, Scientometrics \textbf{126}, 6681-6695 (2021).

\item[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. \textbf{17}, 4746-4755 (2021).

\item[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, A. San-Miguel, Carbon \textbf{183}, 884-892 (2021).

\item[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 \textbf{104}, 064105 (2021).

\item[11] ``Structure, Magnetism, and Thermal Stability of La$_\textrm{2}$NiO$_\textrm{2.5}$F$_\textrm{3}$: A Ruddlesden–Popper Oxyfluoride Crystallizing in Space Group \textit{P42/nnm}'', J. Jacobs, M.\,A.\,L. Marques, H.-C. Wang, E. Dieterich, and S.\,G. Ebbinghaus, Inorg. Chem. \textbf{60}, 13646-13657 (2021).

\item[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. \textbf{155}, 104103 (2021).

\item[13] ``Finding new crystalline compounds using chemical similarity'', H.-C. Wang, S. Botti, and M.\,A.\,L. Marques, NPJ Comput. Mater. \textbf{7}, 12 (2021).

\item[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, F. Munoz, J. Phys. Chem. A \textbf{125}, 1325-1335 (2021).

\item[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. \textbf{12}, 811 (2021).

\item[16] ``Meta-local density functionals: a new rung on Jacobs ladder'', S. Lehtola and M.\,A.\,L. Marques, J. Chem. Theor. Comput. \textbf{17}, 943-948 (2021).

\item[17] ``Machine learning universal bosonic functionals'', J. Schmidt, M. Fadel, and C.\,L. Benavides-Riveros, Phys. Rev. Research \textbf{3}, L032063 (2021).

\item[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. \textbf{3}, 015011 (2021).

\item[19] ``Crystal-graph attention networks for the prediction of stable materials'', J. Schmidt, L. Pettersson, C. Verdozzi, S. Botti, M.\,A.\,L. Marques, Sci. Adv. \textbf{7}, eabi7948 (2021).

\item[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, A. San-Miguel, Phys. Chem. Chem. Phys. \textbf{23}, 3321-3326 (2021).

\item[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 \textbf{104}, 214511 (2021).

\section*{Thesis}

\item[22] ``Machine Learning the Derivative Discontinuity
of Density Functional Theory'', Johannes Gedeon, Master thesis, Martin-Luther University of Halle-Wittenberg (2021).

\item[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).

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

\item[25] ``Neural network force field model of Mo$_\textrm{x}$W$_\textrm{1-x}$S$_\textrm{2}$ alloys for mechanical and
thermal properties'', Martin Keller, Master thesis, Martin-Luther University of Halle-Wittenberg (2021).

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