Modeling

Efficient searches through chemical space with alchemy

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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: 

51. Karthikeyan Saravanan, John R. …

Improved modeling of chemical interactions in solvent phase

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Current Students: Mitch Groenenboom, Yasemin Basdogan, Ethan Henderson

Overview: Our work in this field aims to unravel complicated reaction mechanisms where processes are not only determined by chemical transformations of intermediates in solution, but also interactions between the intermediates, the solvent, and other species in the solvent (e.g. counter ions from the electrolyte).  

Atomistic potential development for nanoscale simulations

with John Kitchin (CMU)

Current Students: Mitch Groenenboom


Overview: Our work in this field aims to develop computational methods that are accurate at predictive for nanoscale materials modeling and chemical reactions on realistic nanostructured systems containing 10,000s of atoms.  

In collaboration with John Kitchin's (Carnegie Mellon University-ChemE) group, we have studied how ReaxFF and Behler–Parrinello neural network (BPNN) atomistic potentials should be trained to be accurate and tractable across multiple structural regimes of gold as a representative example of a single-component material. …