@article{HeinrichEhlertHatteretal.2018,
  author    = {Heinrich, Benjamin W. and Ehlert, Christopher and Hatter, Nino and Braun, Lukas and Lotze, Christian and Saalfrank, Peter and Franke, Katharina J.},
  title     = {Control of oxidation and spin state in a single-molecule junction},
  series = {ACS nano},
  volume    = {12},
  journal   = {ACS nano},
  number    = {4},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1936-0851},
  doi       = {10.1021/acsnano.8b00312},
  pages     = {3172 -- 3177},
  year      = {2018},
  abstract  = {The oxidation and spin state of a metal-organic molecule determine its chemical reactivity and magnetic properties. Here, we demonstrate the reversible control of the oxidation and spin state in a single Fe porphyrin molecule in the force field of the tip of a scanning electron tunneling microscope. Within the regimes of half-integer and integer spin state, we can further track the evolution of the magnetocrystalline anisotropy. Our experimental results are corroborated by density functional theory and wave function theory. This combined analysis allows us to draw a complete picture of the molecular states over a large range of intramolecular deformations.},
  language  = {en}
}
@article{KarKoerzdoerfer2020,
  author    = {Kar, Manaswita and K{\"o}rzd{\"o}rfer, Thomas},
  title     = {Computational high throughput screening of inorganic cation based halide perovskites for perovskite only tandem solar cells},
  series = {Materials Research Express},
  volume    = {7},
  journal   = {Materials Research Express},
  number    = {5},
  publisher = {IOP Publ. Ltd.},
  address   = {Bristol},
  issn      = {2053-1591},
  doi       = {10.1088/2053-1591/ab8c0d},
  pages     = {1 -- 10},
  year      = {2020},
  abstract  = {We search for homovalent alternatives for A, B, and X-ions in ABX(3) type inorganic halide perovskites suitable for tandem solar cell applications. We replace the conventional A-site organic cation CH3NH3, by 3 inorganic cations, Cs, K, and Rb, and the B site consists of metals; Cd, Hg, Ge, Pb, and Sn This work is built on our previous high throughput screening of hybrid perovskite materials (Kar et al 2018 J. Chem. Phys. 149, 214701). By performing a systematic screening study using Density Functional Theory (DFT) methods, we found 11 suitable candidates; 2 Cs-based, 3 K-based and 6 Rb-based that are suitable for tandem solar cell applications.},
  language  = {en}
}