Office: 45 Gilman Hall
Email: stauch AT berkeley.edu
Development of Quantum Chemical Methods for the Calculation of NMR Chemical Shifts and Scalar Couplings
NMR spectroscopy is arguably one of the most important spectroscopic techniques in (bio)chemistry. The measurement and interpretation of the most important observables in NMR spectroscopy (chemical shifts and scalar couplings) allow the determination of molecular connectivity and 3D structure. Hence, NMR is widely used in almost all branches of chemistry. However, as molecules get bigger, the spectra become more and more complex, thus necessitating quantum chemical calculations of the key quantities to help in the interpretation of the experimental findings. Unfortunately, there is no universally applicable method to calculate chemical shifts and scalar couplings reliably, especially in large molecules. Therefore, I chose to contribute to the development of more accurate methods for the calculation of NMR observables during my postdoctoral research in the Head-Gordon group. I focus on the development and application of new wave function based methods for this purpose, because such methods are systematically improvable and, especially in the case of molecules in strong magnetic fields, more rigorously justified than Density Functional Theory.
I gratefully acknowledge funding by the German Research Foundation (Deutsche Forschungsgemeinschaft, DFG, grant no. STA 1526/1-1).
I’m currently working on publications with the Head-Gordon group. For my publications on Quantum Mechanochemistry during my graduate studies, please consult the publication list in my CV.