- Chemical Theory and Computation: electronic structure theory, potential surfaces & force-fields, chemical reactivity
- Energy and Catalysis: simulation of homogenous catalysis and of carbon capture materials
- Inorganic & Organometallic Chemistry: simulation of electronic and magnetic properties of metal complexes and clusters
- Chemical Biology: modeling of metalloproteins
Research Interests
Development of multi-level correlated electronic structure algorithms; theory and simulation of molecules, materials and chemical processes with applications to quantum information science, carbon capture and storage, and metalloenzymatic and metallocluster catalysis.
Research Group Summary
The Boyn Group will utilize a combination of several approaches to develop new multi-level algorithms aimed at resolving simultaneously electronic structure effects, as well as those arising from extended structural and dynamic effects. Utilizing so-called multi-level embedding schemes, which partition systems into smaller fragments that may be treated with different levels of theory, we will combine enhanced sampling and machine-learning accelerated molecular dynamics simulations with reduced-density-matrix (RDM) based electronic structure algorithms.
Exploiting the reduced scaling that RDM and embedding theories offer over traditional algorithms, we aim to simulate systems and processes relevant to quantum information science, carbon capture and storage technologies, and metalloenzymatic or metallocluster-based catalysis. Boyn is interested in resolving the fundamental electronic and magnetic interactions in strongly correlated molecular systems and extended materials that are targets in the development of qubits, spintronic devices, and metalloclusters and metalloenzymes. His group will also aim to elucidate the atomic-level processes involved in promising CO2 capture technologies, particularly via metal-organic-framework and ionic-liquid based absorption.
