Dr. Johannes Carl Bertold Dietschreit

As a research assistant at the FU Berlin, I studied the effect of different self-avoiding polymer models when generating conformer ensembles. 

During my doctorate, I performed research with regards to several topics, which included simulating reaction mechanisms within enzymes, computing ensemble averages of spectroscopic observables for small organic radicals as well as large bimolecular complexes, and lastly the determination of free vibrational energy via the vibrational density of states function. The common denominator of all these projects was the importance of sampling to build models that are comparable with experiment. 

My current research interest focus on the accurate calculation of free energy differences for chemical reactions, the sampling of chemical reactions without prior determination of a CV (via differentiable simulations), and simulation of OLED degradation by means of neural force fields for excited states.