“Beyond Traditional Superatom Ligands and Cores” Abstract: As technological development continues to advance at a rapid pace, there is an increasing need for next-generation materials. There are several fundamental challenges associated with developing these novel materials, including understanding the nature of the electronic contacts and tuning the specific properties of a material. In the context […]
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 […]
Abstract: Molecular evolution is a walk over a fitness landscape, in which populations explore sequence space through mutation and ‘climb’ up fitness peaks. The topography of the fitness landscape governs potential pathways for evolution and determines whether fitness can be optimized by natural selection. We are making exhaustive maps of fitness landscapes for catalytic RNA […]
Keaton Barr Chanfreau Group "Transcriptional Roadblocks Protect Against Pervasive Transcription, and the Regulation of a Manganese Transporter via the Endoribonuclease Rnt1p”
“Metallic and Covalent Bonding in Materials: Role in Properties, Structure, and Stability” Abstract: The search for new ultraincompressible, superhard materials has been performed largely through trial and error. Despite the difficulties in synthesizing such materials, interest in this field has blossomed with recent experimental and theoretical results. Such progress has led to the development of superhard […]
“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.
“Engineering qubits in silicon with atomic precision”
“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 […]
