Simplexity Simulations

Crystal Structure Prediction and Solid State Chemistry

Simulating the solid-state chemistry of materials has been a unique challenge to computational chemists for over the past few decades. At Simplexity Simulations, we strive to develop software to better predict crystal structures and related properties.


About the Company

Simplexity Simulations was founded in June 2016. The idea for Simplexity Simulations was conceived during the customer-discovery phase of i-Corps program, a National Science Foundation funded initiative. The startup is in its pre-seeding stages, and we are actively looking for industry-supported as well as government agency-supported grants. We are highly interested in collaborating on specific projects with the industry as well.


About the Founders

Lyudmila V. Slipchenko is an associate professor of Chemistry at Purdue University. She is an expert for over 15 years in the field of Computational Chemistry. Her research interests are in the areas of explicit solvation, hybrid QM/MM methods and photochemical investigations of complex systems.

Pradeep Gurunathan is a Ph.D. candidate in Chemistry at Purdue University. His research interests are in the areas of biomolecular simulations, photochemistry of atmospheric molecules, radicals and chromophores, and crystal structure prediction using multiscale QM/MM methods.