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Unit of study_

CHEM3923: Computational Chemistry (Advanced)

As the power of computers increases, so does their capacity to provide new tools for scientific analysis. Where once computational chemistry was the domain of specialists, computational methods are now commonly used across all areas of chemistry, both in chemical research and in the application of chemical knowledge in industry and society. For example, techniques of computational chemistry are today used for drug discovery, materials prediction, and the modelling of complex environmental systems. The object of this unit is to introduce students to the goals, methods and critical assessment of computer modelling in chemistry. The unit will address the four goals of modelling: explanation, prediction, interpretation and discovery. In exploring how computational methods meet these goals, you will cover topics in biomolecular modelling, molecular electronic structure, chemical kinetics, and experimental data interpretation. You will learn how to design and carry out computations for a range of chemical problems and engage in hands-on calculations. No prior knowledge of computers or programming is required. By doing this unit, you will develop an understanding of the variety of ways computers can be used and how to use sound criteria for judging the quality of computational results and the reliability of conclusions based on those results.Advanced students attend in addition an advanced seminar series to gain more in-depth disciplinary knowledge where they actively engage with a diverse range of contemporary chemical research problems and case studies. They gain additional opportunities to develop skills in collaborative work and enhance their written and oral communication skills.

Code CHEM3923
Academic unit Chemistry Academic Operations
Credit points 6
Prerequisites:
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A mark of 65 or greater in [(CHEM2401 or CHEM2911 or CHEM2915) and (CHEM2402 or CHEM2524 or CHEM2912 or CHEM2916 or CHEM2924)] or a mark of 65 or greater in (CHEM2521 or CHEM2921 or CHEM2991)
Corequisites:
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None
Prohibitions:
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CHEM3117 or CHEM3123 or CHEM3917

At the completion of this unit, you should be able to:

  • LO1. Explain how to design and carry out computations for a range of chemical problems .
  • LO2. Apply a range of computational methods and techniques for hands-on calculations​
  • LO3. Interpret computational results and critically assess their quality and realiability in context to methods used and approximations made while carrying out the calculations.​
  • LO4. Design computational methods to solve chemical problems in topics of biomolecular modelling, molecular electronic structure, chemical kinetics, and experimental data interpretation​
  • LO5. Carry out experimental work safely and competently in a chemical laboratory​
  • LO6. Develop skills to work collaboratively in responsible data collection, analysis and communication and advance chemical enquiry.​
  • LO7. Evaluate and interpret scientific information and experimental data and judge their reliability and significance​.
  • LO8. Communicate scientific information and laboratory findings appropriately both orally and through written work​ and engage in discussions on contemporary topics in chemistry​.

Unit outlines

Unit outlines will be available 1 week before the first day of teaching for the relevant session.