Computation Team (Quantum Chemistry)
Computation
Application Deadline
6/27/2025
Use quantum chemistry simulations to optimize nanocar design and aid synthesis pathway.
Requirements
- Basic understanding of quantum mechanics or computational chemistry
- Basic understanding of the theory of analytical methods (FTIR, UV-VIS, NMR, etc.)
Preferred Qualifications
- Experience with quantum chemistry software (ORCA, Gaussian, etc.)
- Experience in organic chemistry
- Basic experience with python scripting
Position Overview
As a part of the Computation team, you’ll work with quantum chemistry simulations to design nanocars and support synthetic planning. This role involves modeling molecules of interest and predicting their electronic and spectroscopic properties to add computational insights to aid experimental efforts.
Key Responsibilities
- Perform quantum chemistry calculations to predict spectroscopic data (UV-VIS, FTIR, NMR)
- Use ORCA and our python interface to run calculations
- Analyze simulation results and compare with experimental data
- Create visualizations and reports of computational findings
What You’ll Learn
- Advanced quantum chemistry and computational methods
- Molecular visualization and modeling software
- Scientific programming and data analysis
- Research methodology and scientific communication
- High-performance computing and cluster usage