First-principles based multiscale multiparadigm methods with applications to complex material

Abstract

Advances in theory and in computational materials science and physics and in supercomputers are making it practical to consider first principles (de novo) predictions to det. the detailed reaction mechanisms and free energy barriers for catalytic processes on surfaces and for sol. complexes in soln. Comparison of these mechanisms can provide new candidates for catalysis by sol. complexes based on reaction mechanism established for surface reaction and new candidates for catalysis on surfaces based on the mols. useful for homogenous catalysis. We will provide examples of both.