Methods for first principles predictions on complex systems, with applications to catalysis, nanoelectronics, fuel cells, pharma and materials science

Advances in theoretical and computational chemistry are making it practical to consider fully first principles (de novo) predictions of important systems and processes in the Chemical, Biological, and Materials Sciences. Our approach to applying first principles to such systems is to build a hierarchy of models each based on the results of more fundamental methods but coarsened to make practical the consideration of much larger length and time scales. Connecting this hierarchy back to quantum mechanics enables the application of first principles to the coarse levels essential for practical simulations of complex systems. We will highlight some recent advances in methodology and will illustrate them with recent applications to materials problems involving Catalysis, Nanoelectronics, Fuel Cells, Pharma, and Materials Science selected from De novo Force Fields (from QM) to describe reactions and phase transitions (ReaxFF) Dynamics of Highly Excited electronic systems Mechanism Organometallic reactions for converting methane to methanol Mechanisms Heterogeneous catalysis: oxidation and ammoxidation on multimetal oxides Predictions of 3D structures of G Protein Coupled Receptors (GPCRs) Predictions of selective agonists and antagonists for GPCRs Mechanism of dioxygen reduction reaction on Pt alloy and non Pt cathodes The plaquette polaron theory of cuprate superconductors Predictions of thermoelectric power, electrical and thermal conductivity for nanowires.