Ruthenium and Molybdenum Complexes Bearing Redox-Active Ligands: C−H Activation, Oxidative Addition and Dyes

Abstract:

Redox-active ligands have demonstrated the ability to open up oxidative addition and reductive elimination reactions at formally redox-inactive metal centers. This talk will focus on systems that combine redox-active ligands and redox-active metal-centers that show rich oxidative addition chemistry and spectral properties. Unintended consequences of ligand design will be discussed, highlighted by evidence of a novel mode of reversible C−H activation.

Metal Chalcogenide Clusters for Energy Storage and Conversion

Abstract. The conversion of inert, energy-poor chemical pollutants into energy-rich chemical fuels represents an attractive solution for the generation of a secure and sustainable energy economy. To date, activation of these substrates is performed industrially via heterogeneous catalysis, often conducted at extreme temperatures and pressures, requiring dedicated facilities. A prominent class of materials invoked in small molecule activation are reducible metal chalcogenides. These materials are composed of metal centers capable of fluctuating between multiple oxidation states.

Rare-Earth and Actinide Organometallic Chemistry: A Computational Approach

Abstract:

Electronic structure calculations of rare-earth and actinide organometallic complexes are intrinsically challenging due to competition between metal oxidation states, near-degeneracies among 6s-, 5d-, and 4f-orbitals, and relativistic effects. In this talk, I will demonstrate that density functional approximations (DFAs), particularly (hybrid) meta-GGA functionals such as TPSS and TPSSh, can serve as effective and reliable tools for understanding and advancing rare-earth and actinide chemistry.

Current status of multi-site lambda dynamics, constant-pH molecular dynamics and the pyCHARMM/CHARMM simulation package”.

Professor Brooks is widely recognized as one of the pioneers of modern computational biophysics and biomolecular simulation. His work has profoundly shaped our understanding of protein and nucleic acid dynamics, folding, conformational transitions, free-energy landscapes, and drug-design, and has helped define the theoretical and computational foundations of biomolecular simulations. His group has also played a central role in the development and advancement of CHARMM, one of the most widely used biomolecular simulation programs. Professor Brooks received his Ph.D.

Artificial two-dimensional superlattices: synthesis and properties

Two-dimensional (2D) materials and their engineered lattices offer exciting opportunities for next-generation electronic, optoelectronic, and electrochemical devices. Yet, studies of high-quality heterostructures have been largely constrained to microscopic flakes. Here, we present scalable, controllable top-down methods that transform a wide range of van der Waals (vdW) single crystals into twisted moiré superlattices with high yield, exceptional uniformity, and macroscopic dimensions from millimeters to centimeters.

Towards developing spectroscopic tools to investigate amyloid fibril structures related to Alzheimer’s Disease and Cerebral Amyloid Angiopathy

Amyloid fibrils are insoluble, non-crystalline protein aggregates that are commonly associated with many diseases, such as Alzheimer's Disease (AD), Cerebral Amyloid Angiopathy (CAA), and Type II Diabetes. Amyloid fibrils exhibit structural polymorphism, which can influence their toxicity, how they grow, and propagate. Investigating how different fibril polymorphs aberrantly interact with their local biological environment is critical to understanding the clinical variations of diseases observed in patients.