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.  

Publications: 

jz-2017-01974u_0006

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