Publications
No. of Publications: 52
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First-principles calculations of hybrid inorganic-organic interfaces: From state-of-the-art to best practice
First-principles calculations of hybrid inorganic-organic interfaces: From state-of-the-art to best practice
Oliver T. Hofmann, Egbert Zojer, Lukas Hörmann, Andreas Jeindl, and R. J. Maurer, Phys. Chem. Chem. Phys. DOI: 10.1039/D0CP06605B (2021)
"In this review, we discuss how to choose appropriate atomistic representations for the simulation of hybrid inorganic-organic interfaces. We provide tips and tricks on how to efficiently converge the self-consistent field cycle and to obtain accurate geometries. We particularly focus on potentially unexpected pitfalls and the errors they incur. As a summary, we provide a list of best practice rules for interface simulations that should especially serve as a useful starting point for less experienced users and newcomers to the field."
The Nuts and Bolts of Ab-Initio Core-Hole Simulations for K-shell X-Ray Photoemission and Absorption Spectra
The Nuts and Bolts of Ab-Initio Core-Hole Simulations for K-shell X-Ray Photoemission and Absorption Spectra
B. Klein, S. J. Hall, R. J. Maurer, J. Phys. Condens. Matter 33, 154005 (2020)