A one-year research stay at the University of California, Berkeley, to design advanced nanomaterials for CO2 adsorption and next generation batteries using molecular modeling techniques. Molecular Dynamics and Monte Carlo simulations are necessary to track the motion of lithium and CO2 and understand their behavior.
The project confronts experimental Electron Paramagnetic Resonance (EPR) and Electron Nuclear Double Resonance (ENDOR) results with their computational counterparts, obtained by Density Functional Theory (DFT).
integrated approach comprising in silico modelling, chemical synthesis and analysis using NMR of nucleic acids is further developed, expanded and subsequently applied for the development of small molecule binding aptamers and catalytic DNA structures or so called DNAzymes.