Gerald Knizia

Gerald Knizia

Main Content

  • Assistant Professor of Chemistry
401A Chemistry Building
University Park, PA 16802
(814) 867-6198

Mailing Address:
104 Chemistry Building


  1. 2010 Dr.rer.nat. in Chemistry, Universität Stuttgart
  2. 2006 Dipl.-Phys., Technische Universität Dresden

Selected Publications:

Publications and Software Selected publications:

Research Interests:

Computational / Theoretical

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.