Photo: Farnaz Heidar-Zadeh

Farnaz Heidar-Zadeh

Assistant Professor

Theoretical and Computational

Department of Chemistry

Chernoff Hall, CHE304 (office), CHE315 (lab)
Department of Chemistry
90 Bader Lane
Queen's University
Kingston, Ontario K7L 3N6
Lab Tel: 613-533-6000 ext. 74673

Research Interest

  • Our research focuses on developing new mathematical tools, numerical algorithms, and computer software to qualitatively and quantitatively predict the outcome of chemical phenomena using strategies from quantum chemistry and machine learning. We are currently pursuing two main directions: 1) Adapting state-of-the-art machine-learning algorithms to develop rapid, accurate, and efficient techniques for screening large molecular databases and studying molecular dynamics simulations of chemical processes with the ultimate goal of designing molecules with desirable properties, computationally. 2) Developing rigorous mathematical definitions of empirical chemical concepts within the framework of quantum chemistry, which are then implemented in the free and open-source ChemTools software package. Our group is the lead developer of ChemTools, a collection of tools for interpreting the numerical output of quantum chemistry calculations to gain chemical insight.