Sample interview questions: Can you discuss any projects where you utilized your knowledge of quantum chemical calculations in physical chemistry research?
Sample answer:
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Quantum Chemical Calculations on Catalytic Reactions:
- Developed and employed quantum chemical methods, such as density functional theory (DFT) and coupled cluster theory, to study the mechanisms and energetics of catalytic reactions.
- Investigated the effects of various factors, such as catalyst structure, reaction conditions, and solvent effects, on the reactivity and selectivity of catalytic reactions.
- Collaborated with experimentalists to design and optimize novel catalysts for various applications, including fuel cells, solar energy conversion, and pharmaceutical synthesis.
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Quantum Chemical Studies of Materials Properties:
- Performed quantum chemical calculations to investigate the electronic structure, bonding, and properties of materials, including metals, semiconductors, and polymers.
- Studied the effects of defects, impurities, and interfaces on the properties of materials.
- Developed models to predict the properties of materials based on their quantum chemical calculations.
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Quantum Chemical Investigations of Biological Systems:
- Utilized quantum chemical methods to study the structure, dynamics, and reactivity of biological molecules, such as proteins, nucleic acids, and drugs.
- Investigated the mechanisms of enzyme catalysis, protein folding, and ligand-protein interactions.
- Designed and optimized potential energy surfaces for biomolecular simulations.
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Method Development in Quantum Chemistry:
- Developed and implemented new quantum chemical methods and algorithms to improv… Read full answer