Computer simulations of molecular systems play a central role in chemistry, physics, biology, and related disciplines, and are being used in diverse areas of research. Research in our group focuses on the application of molecular modeling and computational chemistry methods to chemical and biological systems, where there is the potential to contribute to drug discovery and the development of novel materials.
Our research includes four major areas: Molecular Interactions, Nanomaterials, Reaction Force Analysis, and Energetic Materials.
A major challenge in the application of computational methods is the range of applicability and the extent to which accurate predictions can be made. To address these issues, we use theory-based principles and a mathematical and quantitative approach to develop new methodologies and applications to real and proposed systems. By following the scientific method, we ensure objectivity. We thoroughly test the validity of our hypotheses and results to ensure the consistency and reliability of our conclusions.
Past work involves extensive investigation of molecular properties and molecular interactions and development of methods and tools to predict molecular reactive behavior. We have tested and validated our methods in several systems and we continue to explore and expand the applications of the electrostatic potential and average localization energies. One of our major research efforts focuses on the further understanding of σ and π-hole interactions and their uses in the design of new materials and drugs.