Computational Nuclear Magnetic Resonance Spectroscopy

Currently, my research projects are focused on Nuclear Magnetic Resonance (NMR) chemical shift calculations in transition-metal complexes to interpret spectra that are ambiguous or difficult to assign. My interests involve the use of robust methodologies such as molecular dynamics simulations combined with fully relativistic (four-component) methods to accurately determine NMR parameters.

PhD-thesis: Computational Study of Nuclear Magnetic Resonance Chemical Shielding Constants