Exploring Reaction Mechanisms Using Computational Chemistry
Overall Aims of Ogba's Computational Reaction Mechanisms Lab:
In Ogba's Computational Reaction Mechanisms Lab at HMC, we use state-of-the-art computational chemistry techniques and high-performance computing (HPC) power to understand the chemical interactions that govern the mechanism and outcomes of chemical reactions. Our end goal (or the “holy grail,” if you will) is to develop simple and robust models chemists can use to improve the efficiency of existing reactions and design new ones!
Current Research Projects
- Develop design principles for using s-block Lewis acids as catalysts to convert fluorinated compounds (potential environmental and health hazards) into easily degradable nitrogen-rich compounds of high societal value.
- Uncover reactivity models for using low-valent carbon Lewis bases as catalysts to "upcycling" carbon dioxide emissions from fossil fuel consumption into high-value chemicals.
- Develop a theoretical framework for using molybdenum catalysts in deoxydehydration processes, which convert diols (two carbon-hydroxyl bonds) into olefins (carbon-carbon double bonds).
- Develop a general and predictive model for linear peptide cyclization with therapeutic potential.
Tasks and Techniques Utilized
- Students in the program are exposed to various industry-standard computational chemistry software, including Schrödinger Macromodel and Gaussian for molecular mechanics and quantum mechanics calculations, as well as Gaussview and PyMOL for molecular visualization. Additionally, they extensively use spreadsheets for data analysis.
- Furthermore, students use Python scripts developed by the research advisor to process large datasets from their computations and have the opportunity to develop programming skills.
Student Participation
- Each student is a champion of their work.
Join the Lab
We engage in chemical research across organic and inorganic chemistry using a computational chemistry lens. We welcome students with various interests in chemistry and at different levels of their academic journeys (i.e., 1st, 2nd, and 3rd-year students).
- Research Website: Click here
- Publications: Click here
- Application Form (and Research Syllabus): Click here
Guiding Principles of Ogba's Computational Reaction Mechanisms Lab
- We use rigorous and robust computational approaches when tackling all research projects.
- We present our approach, data, and results clearly and completely to audiences within and beyond the theoretical and computational chemistry fields.
- We embrace research collaborations with experimentalists.
- We take pride in a research environment where all voices are heard, all ideas are taken seriously, and all group members feel supported.