6 citations · 6 across the 4 of their papers we have counts for
5 papers
Computationally guided modifications of CviUPO to improve catalytic activity
Hanna-Friederike Poggemann, Tim Dirks, Timo Jacob +1
Unspecific peroxygenases (UPOs) are promising biocatalysts that selectively oxyfunctionalize saturated hydrocarbons using only hydrogen peroxide as a co-substrate. Peroxide-induced…
Phenylalanine modification in plasma-driven biocatalysis revealed by solvent accessibility and reactive dynamics in combination with protein mass spectrometry
Hanna-Friederike Poggemann, Sabrina Klopsch, Simon Homann +5
Biocatalysis is an emerging field that provides an environmentally friendly alternative to conventional catalysis, but still it faces some challenges. One of the major difficulties…
In-Silico Characterization of Nanoparticle Catalysts
Björn Kirchhoff, Christoph Jung, Daniel Gaissmaier +3
Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from…
Simulations of the Electrochemical Oxidation of Pt Nanoparticles of Various Shapes
Björn Kirchhoff, Christoph Jung, Hannes Jónsson +2
The activity and stability of a platinum nanoparticle (NP) is not only affected by its size but additionally depends on its shape. To this end, simulations can identify structure-p…
Thermodynamic Description of Interfaces applying the 2PT method on ReaxFF Molecular Dynamics simulations
Christoph Karsten Jung, Laura Braunwarth, Andrey Sinyavskiy +1
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the Rea…