Sample interview questions: Have you used any computational chemistry methods for studying catalytic mechanisms?
Sample answer:
- Quantum chemical calculations: These methods can be used to calculate the electronic structure of molecules and their interactions with each other. This information can be used to understand the mechanisms of catalytic reactions and to design new catalysts.
- Molecular dynamics simulations: These methods can be used to simulate the behavior of molecules over time. This information can be used to understand the dynamics of catalytic reactions and to identify the key steps in the process.
- Machine learning: These methods can be used to develop models that can predict the outcomes of catalytic reactions. This information can be used to optimize the design of catalysts and to develop new catalytic processes.
In addition to these methods, I have also used a variety of other computational chemistry techniques to study catalytic mechanisms. These techniques include:
- Density functiona… Read full answer
Source: https://hireabo.com/job/5_2_14/Computational%20Chemist