Fields of expertise
Mathematical, computational and simulation sciences that translate to the cutting edge of materials research. Developing and delivering theoretical frameworks that describe the underlying structure-property relationships to advance novel scientific endeavors. Facilitating the fusion of theory and experimentation by intelligent and intuitive software technologies.
My research lies at the intersection of Chemical Engineering, Computational Chemistry and Materials Science. I am well knowledgeable in using and linking multiscale simulations spanning the whole length/time spectrum ranging from detailed electronic structure calculations, to discrete atomistic/molecular simulations, to mesoscopic methods all the way to continuum scale calculations. Systems of interest comprise complex physicochemical systems at thermodynamic equilibrium and beyond, including, but not limited to, polymer melts and polymer matrix nanocomposites, biomolecules and mixed organic/inorganic frameworks applicable to catalysis & light harvesting devices. I am interested in applying modelling to promote, enhance and drive sustainable chemistry, circular economy, energy conversion and conservation.