Computational Chemistry Faculty
The Alabugin research group focuses on the discovery of new chemical reactions, synthesis of unusual molecules, and stereoelectronic connections between structure and reactivity.
Our research focuses on determining the structures and interactions of macromolecules by ion mobility / mass spectrometry.
The DePrince group develops theories and algorithms for high-accuracy quantum chemical simulations.
Solid-state NMR of the periodic table, diffraction methods, and quantum chemical computations to study numerous materials, like pharmaceuticals, nanoparticles, porous solids, and catalysts.
We explore chemical self-organization at the mesoscale, materials synthesis far from the thermodynamic equilibrium, hierarchically ordered matter, and prebiotic chemistry.
Our research interest is in the development and application of state-of-art multi-spectrum atomistic simulation techniques to understand the hidden nature of complex biological phenomena.