Publications
No. of Publications: 55
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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. 23, 8132-8180 (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."
Molecule–Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111)
Molecule–Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111)
Benedikt P. Klein, Juliana M. Morbec, Markus Franke, Katharina K. Greulich, Malte Sachs, Shayan Parhizkar, Francois C. Boquet, Martin Schmidt, Samuel J. Hall, Reinhard J. Maurer, Bernd Meyer, Ralf Tonner, Christian Kumpf, Peter Kratzer, and J. Michael Gottfried, J. Phys. Chem. C just accepted, DOI: 10.1021/acs.jpcc.9b08824 (2019)