Theory and Applications to Energy, Water, Catalysis, Materials Science, and Pharma

Advances in theoretical and computational chemistry are making it practical to consider first principles based 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 to make practical the consideration of 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 with illustrations from recent applications to problems involving Energy, Water, Catalysis, and materials science and pharma selected from


  • Nonadiabatic dynamics for highly excited systems (eFF) with application to materials at extreme conditions (warm dense matter)
  • The mechanisms underlying superconductivity in cuprates and FeAsLaO systems
  • Mechanism of dioxygen reduction reaction (ORR) on Pt alloy and non Pt cathodes
  • Mechanisms of Organometallic reactions for converting methane to methanol
  • Mechanism Heterogeneous catalysis: oxidation and ammoxidation on multimetal oxides
  • Predicted 3D structures of G-Protein Coupled Receptors (GPCRs) with agonists, antagonists
  • Dendrimer Enhanced Nanotechnology Filtration process for low pressure ultrafiltration (UF) and microfiltration for remediation of contaminated groundwater.



Slides (PDF)