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 determine the detailed reaction mechanisms and free energy barriers<br/>for catalytic processes on surfaces and for soluble complexes in solution.<br/>Comparison of these mechanisms can provide new candidates for catalysis by soluble complexes based on reaction mechanism established for surface reaction and new candidates for catalysis on surfaces based on the molecules useful for homogenous catalysis. We will provide examples of both.

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

253rd National Meeting (2017)

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