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2018 [LaTeX]

Books

Edited

1 - Special issue in honor of Eberhard K.U. Gross for his 65th birthday
M.A.L. Marques, F. Nogueira, A. Rubio, and C.A. Ullrich (Eds.)
Eur. Phys. J. B 91, 297 (2018)

Papers

International Journals

2 - Local hybrid density functional for interfaces
P. Borlido, M.A.L. Marques, and S. Botti
J. Chem. Theory Comput. 14, 939-947 (2018)

3 - High-pressure phases of VO2 from the combination of Raman scattering and ab initio structural search
V. Balédent, T.F.T. Cerqueira, R. Sarmiento-Pérez, A. Shukla, C. Bellin, M. Marsi, J.-P. Itié, M. Gatti, M.A.L. Marques, S. Botti, and J.-P. Rueff
Phys. Rev. B 97, 024107 (2018)

4 - Predicting the stability of ternary intermetallics with density functional theory and machine learning
J. Schmidt, L. Chen, S. Botti, and M.A.L. Marques
J. Chem. Phys. 148, 241728 (2018)

5 - Static correlated functionals for reduced density matrix functional theory
C.L. Benavides-Riveros, and M.A.L. Marques
Eur. Phys. J. B (special issue for the 65th birthday of Hardy Gross) 91, 133 (2018)

6 - 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)

7 - Size-dependent optical absorption of Cu2ZnSn(Se,S)4 quantum dot sensitizers from ab initio many-body methods
S. Körbel, P. Boulanger, X. Blase, M.A.L. Marques, and S. Botti
Eur. Phys. J. B (special issue for the 65th birthday of Hardy Gross) 91, 215 (2018)

8 - Recent developments in LIBXC - a comprehensive library of functionals for density functional theory
S. Lehtola, C. Steigemann, M.J.T. Oliveira, and M.A.L. Marques
Software X 7, 1-5 (2018)

9 - Stable hybrid organic-inorganic halide perovskites for photovoltaics from ab-initio high-throughput calculations
S. Körbel, M.A.L. Marques, and S. Botti
J. Mater. Chem. A 6, 6463-6475 (2018)

10 - Propagators for the time-dependent Kohn-Sham equations: multistep, Runge-Kutta, exponential Runge-Kutta, and commutator free Magnus methods
A. Gómez Pueyo, M.A.L. Marques, A. Rubio, and A. Castro
J. Chem. Theory Comput. 14, 3040-3052 (2018)

11 - Efficient first-principles prediction of solid stability: Towards chemical accuracy
Y. Zhang, D.A. Kitchaev, J. Yang, T. Chen, S.T. Dacek, R. Sarmiento-Pérez, M.A.L. Marques, H. Peng, G. Ceder, J.P. Perdew, and J. Sun
NPJ Comput. Mater. 4, 9 (2018)

12 - Nitrogen-hydrogen-oxygen ternary phase diagram: New phases at high pressure from structural prediction
J. Shi, W. Cui, S. Botti, and M.A.L. Marques
Phys. Rev. Mater. 2, 023604 (2018)

13 - The ground state of two-dimensional silicon
P. Borlido, C. Rödl, M.A.L. Marques, and S. Botti
2D Mater. 5, 035010 (2018)

Thesis

14 - Reduced Density Matrix Functional Theory for Superconductors
J. Schmidt
Master thesis, Martin-Luther University of Halle-Wittenberg (2018)

15 - Molecular Dynamics Simulations with Neural Network Force Fields
J. Wolff
Bachelor thesis, Martin-Luther University of Halle-Wittenberg (2018)

16 - Cluster Expansion for the Study of Vacancies in CuI
Stefan Jaschik
Bachelor thesis, Martin-Luther University of Halle-Wittenberg (2018)

17 - Application of Reinforcement Learning to the Quantum Optimal Control Problem
Kai-Hendrik Henk
Bachelor thesis, Martin-Luther University of Halle-Wittenberg (2018)

18 - Hybrid functional with selfconsistent density-dependent mixing
Thorsten Aull
Master thesis, Martin-Luther University of Halle-Wittenberg (2018)