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cond-mat.mtrl-sci2025
MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
Sebastiaan P. Huber, Michail Minotakis, Marnik Bercx +7
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, w…
cond-mat.mtrl-sci2019★ 1 cited
Band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
Nicolas G. Hörmann, Zhendong Guo, Francesco Ambrosio +3
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqu…