Special issue in honor of Eberhard K.U. Gross for his 65th birthday

Miguel A. L. Marques, Fernando Nogueira, Angel Rubio, Carsten A. Ullrich:
European Physical Journal B (2018)

Stable hybrid organic-inorganic halide perovskites for photovoltaics from: Ab initio high-throughput calculations

Sabine Körbel, Miguel A.L. Marques, Silvana Botti:
Journal of Materials Chemistry A (2018)

Static correlated functionals for reduced density matrix functional theory

Carlos L. Benavides-Riveros, Miguel A. L. Marques:
European Physical Journal B (2018)

The ground state of two-dimensional silicon

Pedro Borlido, Claudia Rödl, Miguel A L Marques, Silvana Botti:
2D Materials (2018)

Emergence of superconductivity in doped H2O ice at high pressure

José A. Flores-Livas, Antonio Sanna, Migle Graužinyte, Arkadiy Davydov, Stefan Goedecker, Miguel A. L. Marques:
Scientific Reports (2017)

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 (2017)

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 (2017)

Optimization of the ionization time of an atom with tailored laser pulses: a theoretical study

David Kammerlander, Alberto Castro, Miguel A. L. Marques:
European Physical Journal B (2017)

Predicting the Thermodynamic Stability of Solids Combining Density Functional Theory and Machine Learning

Jonathan Schmidt, Jingming Shi, Pedro Borlido, Liming Chen, Silvana Botti, Miguel A. L. Marques:
Chemistry of Materials (2017)

Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study

R.S. Alencar, Wenwen Cui, A.C. Torres-Dias, Tiago F.T. Cerqueira, Silvana Botti, Miguel A.L. Marques, O.P. Ferreira, Ch Laurent, A. Weibel, D. Machon, D.J. Dunstan, A.G. Souza Filho, A. San-Miguel:
Carbon (2017)

Relating correlation measures: The importance of the energy gap

Carlos L. Benavides-Riveros, Nektarios N. Lathiotakis, Christian Schilling, Miguel A. L. Marques:
Physical Review A (2017)

Structural prediction of two-dimensional materials under strain

Pedro Borlido, Conrad Steigemann, Nektarios N. Lathiotakis, Miguel A.L. Marques, Silvana Botti:
2D Materials (2017)

Towards a formal definition of static and dynamic electronic correlations

Carlos L. Benavides-Riveros, Nektarios N. Lathiotakis, Miguel A. L. Marques:
Physical Chemistry Chemical Physics (2017)

Erratum: Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent GW and the Bethe-Salpeter equation (Physical Review B - Condensed Matter and Materials Physics (2015) 91 (075134))

Sabine Körbel, David Kammerlander, Rafael Sarmiento-Pérez, Claudio Attaccalite, Miguel A.L. Marques, Silvana Botti:
Physical Review B (2016)

Investigation of new phases in the Ba-Si phase diagram under high pressure using ab initio structural search

Jingming Shi, Wenwen Cui, José A. Flores-Livas, Alfonso San-Miguel, Silvana Botti, Miguel A.L. Marques:
Physical Chemistry Chemical Physics (2016)

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 (2016)

Novel crystal structures for lithium-silicon alloy predicted by minima hopping method

Irais Valencia-Jaime, Rafael Sarmiento-Pérez, Silvana Botti, Miguel A.L. Marques, M. Amsler, S. Goedecker, Aldo H. Romero:
Journal of Alloys and Compounds (2016)

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 (2016)

Radial collapse of carbon nanotubes for conductivity optimized polymer composites

Felix 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 (2016)

Research Update: Stable single-phase Zn-rich Cu2ZnSnSe4 through in doping

Stefan Hartnauer, Sabine Körbel, Miguel A. L. Marques, Silvana Botti, Paul Pistor, Roland Scheer:
APL Materials (2016)

Stability and electronic properties of new inorganic perovskites from high-throughput: Ab initio calculations

Sabine Körbel, Miguel A. L. Marques, Silvana Botti:
Journal of Materials Chemistry C (2016)

The optimal one dimensional periodic table: A modified Pettifor chemical scale from data mining

Henning Glawe, Antonio Sanna, E.K.U. Gross, Miguel A.L. Marques:
New Journal of Physics (2016)

Topological Crystalline Insulator in a New Bi Semiconducting Phase

F. Munoz, M.G. Vergniory, T. Rauch, J. Henk, E.V. Chulkov, I. Mertig, S. Botti, M.A.L. Marques, A.H. Romero:
Scientific Reports (2016)

Detection of Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases in co-evaporated Cu2ZnSnSe4 thin-films

Torsten Schwarz, Miguel A. L. Marques, Silvana Botti, Marina Mousel, Alex Redinger, Susanne Siebentritt, Oana Cojocaru-Mirédin, Dierk Raabe, Pyuck-Pa Choi:
Applied Physics Letters (2015)

Erratum: Construction of the B88 Exchange-Energy Functional in Two Dimensions (J. Chem. Theory Comput. (2014) 10:5 (1837-1842) DOI: 10.1021/ct4010728)

J.G. Vilhena, E. Räsänen, M.A.L. Marques, S. Pittalis:
Journal of Chemical Theory and Computation (2015)