Molecules in quantum motion In order to fully understand the nature of chemical reactions and molecular properties, we need to simulate both the electronic and vibrational motion quantum mechanically. However, simulations of quantum many body systems, such as molecules, scale exponentially with system size. I will explain how to tame this ‘curse of dimensionality’ by […]

“ Exploring Metalloenzymes for Therapeutics and Sustainable Catalysis”  Abstract: Metalloenzymes are at the heart of numerous biological processes ranging from respiration and photosynthesis to natural product biosynthesis. Research in the Bhagi-Damodaran lab focuses on investigating structure, function and reaction mechanisms of metalloenzymes, and developing rational approaches to modulate their biological activities. Drawing from the core […]

"Structural Evidence for Dynamic Nitrogenase Metalloclusters" Abstract: Nitrogenase catalyzes dinitrogen reduction to ammonia and is the only enzyme capable of supplying the world with a reduced form of ‘N’ that can be directly incorporated into biomolecules such as DNA and proteins. The most well-studied nitrogenase, molybdenum nitrogenase, consists of two component proteins, the Fe protein […]

First-Principles Materials Prediction: From Sustainability to the Quantum Information Age Theory-guided materials design is vital to the advancement of sustainability and quantum information science. First-principles theory entirely based on quantum mechanics without prior input parameters is the perfect tool. In order to reliably predict exotic quantum materials and out-of-equilibrium processes, many-body physics and quantum kinetic […]

The NSF Center for Integrated Catalysis is delighted to announce that it will be hosting a monthly webinar series. The next webinar of this series will be held on Tuesday, February 9th, 2021 at 1:00 PM.  We are pleased to invite all students, postdocs, faculty, and staff.