College of Science & Engineering
This group investigates chemical systems and materials containing transition metals and even heavier atoms like lanthanides and actinides with quantum chemical methods. Over the years, these researchers have acquired an expertise in developing and applying quantum chemical methods for the study of such systems.
This work is strongly connected with experimental work in the sense that it both inspire possible future experiments and it confirms and/or refines existing experimental results. MSI resources are used for the following chemical- and material-related challenges:
- Actinide and lanthanide chemistry
- Catalysis in metal organic frameworks
- Gas separation in porous materials
- Discovery of novel materials for photovoltaic applications
- Modeling charge and exciton dynamics in solar cell material
- Discovery of new magnetic materials for quantum computing
- Development of novel multireference methods
The group employs various software packages available through MSI.
The researchers have recently started a project aimed at using machine learning to predict optimal active spaces in multireference calculations. They are generating training sets of data for the computers that involve different types of calculations. For example, diatomic molecule dissociation curve and electronic excitations of various organic and inorganic molecules. The generation of these data requires significant computational resources, as well as significant storage so that they can be used to train the machine.
This group's work was featured on the MSI website in October 2016: A New Method for Creating a Catalyst on a Metal-Organic Framework.