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cond-mat.mes-hall2018★ 1.2k cited
The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
Sten Haastrup, Mikkel Strange, Mohnish Pandey +12
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around…
cond-mat.mtrl-sci2018
Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory
Per Simmendefeldt Schmidt, Kristian Sommer Thygesen
We present an extensive set of surface and chemisorption energies calculated using state of the art many-body perturbation theory. In the first part of the paper we consider ten su…