Year
2021-2022
Research Description
Relativistic quantum mechanics and spin-orbit coupling; GPU accelerated molecular dynamics calculations of polyacrylate adhesives.
Mentor
Paul Zimmerman, Chemistry
Year
2021-2022
Research Description
Charge transfer dynamics of the ferrocene-ferrocenium complex
Mentor
Eitan Geva, Chemistry
Year
2020-2021
Research Description
Charge transfer dynamics via mapping methods and generalized quantum master equation
Mentor
Prof. Eitan Geva, Chemistry
Graduation Year
2018
Current Job
Postdoctoral Researcher at Lawrence Livermore National Laboratory
Dominika Zgid is an Associate Professor in the Department of Chemistry and in the Department of Physics. Her group bridges the fields of chemistry, physics and material sciences seeking to explain and predict the electronic movement in finite molecular systems and infinite crystalline materials. They develop new theoretical approaches that will advance current theoretical tools in chemistry that can be applied to a variety of industrial applications.
From elementary chemical reactions to exciton dynamics in solar cells, chemistry is a particularly rich field for atomistic simulation. Research in the Zimmerman group develops and employs a broad spectrum of computational techniques to chemical problems. Special emphasis is taken on creating new, practical computational methods for application to problems that are considered out-of-reach to standard simulation methodologies. For instance, automated prediction of chemical reactions has long been considered impossible using quantum chemical simulation. To break this limitation, the Zimmerman group is creating new techniques for locating reaction paths and products of catalytic reactions, with the goal of predicting the outcome of reactions prior to experiment. These tools use a combination of chemical intuition, applied mathematics, and massively parallel computation to achieve an impressive level of automation and predictive value.
Automatically generated growth pattern of a chemical reaction network involving a hydrogen storage material, NH3BH3.