Our research focuses on theoretical electronic structure methods and
related methods for finding reaction mechanisms. This encompasses both
- New theoretical concepts of first-principles quantum chemistry methods, and their practical implementation in high-performance computational chemistry programs (Knizia is one of the main authors of Molpro, a widely used quantum chemistry package) and
- Interpretative methods for analyzing and interpreting chemical reaction mechanisms and reactive species with unusual bonding scenarios. To this end we develop IboView, a freely available program for chemical analysis.
Our current main focus are methods for predicting general reaction mechanisms, ex nihilo, by combining first-principles derived predictors of chemical reactivity (based on our intrinsic atomic orbital methodology) with machine learning techniques and specially designed high-performance density functional methods developed in-house.