K
Klaus Hermann
Researcher at Max Planck Society
Publications - 124
Citations - 4250
Klaus Hermann is an academic researcher from Max Planck Society. The author has contributed to research in topics: Ab initio & Density functional theory. The author has an hindex of 33, co-authored 121 publications receiving 3959 citations. Previous affiliations of Klaus Hermann include Fritz Haber Institute of the Max Planck Society.
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Nature of the N-Pd interaction in nitrogen-doped carbon nanotube catalysts
Rosa Arrigo,Manfred Erwin Schuster,Zailai Xie,Youngmi Yi,Gregor Wowsnick,Lili Sun,Klaus Hermann,Matthias Friedrich,Patrick Kast,Michael Hävecker,Axel Knop-Gericke,Robert Schlögl +11 more
TL;DR: In this article, the geometric and electronic structure of N species in N-doped carbon nanotubes (NCNTs) is derived by X-ray photoemission (XPS) and absorption spectroscopy (NEXAFS) of the N 1s core excitation.
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On the nature of the bonding of lone pair ligands to a transition metal
TL;DR: In this article, an analysis of the interaction of the closed shell, lone pair ligands CO, NH3 and PF3 with a Cu surface is presented, where charge rearrangements are divided into intra-unit polarization and interunit donation between the units.
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Size dependence of surface cluster models: CO adsorbed on Cu(100)
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Geometric and electronic structure of vanadium pentoxide: A density functional bulk and surface study
Aparna Chakrabarti,Klaus Hermann,Rok Druzinic,Malgorzata Witko,Friedrich E. Wagner,Max Petersen +5 more
TL;DR: In this article, the electronic properties of orthorhombic bulk slabs were investigated using the ab initio full-potential linear augmented plane wave (LPA) method.
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Self-metalation of 2H-tetraphenylporphyrin on Cu(111): An x-ray spectroscopy study
Katharina Diller,Florian Klappenberger,Matthias Marschall,Klaus Hermann,Alexei Nefedov,Christof Wöll,Johannes V. Barth +6 more
TL;DR: This systematic study provides an understanding of the changes of the spectroscopic signature during adsorption and metalation of 2H-tetraphenylporphyrin and indicates a reduced interaction of first-layer molecules with the substrate as demonstrated by the relaxed macrocycle geometry.