First Principles Many-Body Theory and Quantum Dynamics for Materials Prediction  Materials prediction is the ultimate solution for ending blind experimental search within an expansive material parameter space. First-principles theory entirely based on quantum mechanics without prior input parameters is the perfect tool for new material design. In order to predict exotic quantum materials and out-of-equilibrium […]

“Nanostructured Nickel-Rich Cathode Materials for High-Capacity and Fast-Charging Lithium-Ion Batteries” ABSTRACT: Fast-charging lithium-ion batteries are desired for use in personal electronics and electric vehicles, potentially allowing systems to charge devices in minutes rather than hours. Fast-charging can be achieved by nanostructuring battery materials, which decreases lithium-ion diffusion lengths and can suppress slow, rate-limiting phase transitions. This […]

Harnessing Conformational Dynamics to Engineer New Enzymes Understanding how new enzyme functions evolve, either on existing scaffolds, or completely de novo on previously non-catalytic scaffolds, is of great interest both from a fundamental biochemistry perspective, and from a biotechnological perspective. Several hypotheses have been put forward to rationalize enzyme evolution, one of which is that their […]

The NSF Center for Integrated Catalysis is delighted to announce that it will be hosting a monthly webinar series. The Fourth day of this series will be held on Tuesday, December 15th at 1:00 PM.  We are pleased to invite all students, postdocs, faculty, and staff.

“Tuning the Reactivity Landscape of Metalloenzymes: From Active Site Modifications to Long-range Dynamic Effects” Abstract: Metalloenzymes rely on transition metals within the protein scaffold to perform a wide variety of molecular transformations in biology. Synthetic models of metalloenzyme intermediates, inspired by the enzyme active site and its secondary coordination sphere, have provided systems for studying bond-forming/breaking […]