Efficient searches through chemical space with alchemy

Current Students: Karthikeyan Saravanan

Ongoing work: We are working with Prof. Anatole von Lilienfeld (Uni-Basel) and Prof. John R. Kitchin (Carnegie Mellon University) assessing the performance of computational alchemy for predicting descriptors for catalysis. This approach is highly promising for highthroughput computational screening.  



51. Karthikeyan Saravanan, John R. Kitchin, O. Anatole von Lilienfeld, John A. Keith, “Alchemical Predictions for Computational Catalysis: Potential and Limitations”, J. Phys. Chem. Lett., 2017, 8, 5002-5007. DOI: 10.1021/acs.jpclett.7b01974.ing