- Code CHEM3208
- Unit Value 6 units
In Sem 2 2022, this course is on campus with remote adjustments only for participants with unavoidable travel restrictions/visa delays.
This course will introduce students to molecular modeling, molecular dynamics and computational chemistry methods. A focus will be placed on the underlying chemical theory behind each methods and the applications. The laboratory sessions provide students with experience in the computational chemistry techniques used to model the structures, properties and chemical reactivity of molecules.
Upon successful completion, students will have the knowledge and skills to:
- Understand the theoretical foundation of computational chemistry, with an emphasis on electronic structure calculations using quantum chemistry and classical molecular dynamics simulation techniques.
- Use computational chemistry software to simulate chemical processes, quantify and rationalize reactivity, and study reaction mechanisms.
- Be able to accurately compute different experimental properties and spectra using computational techniques, including: IR and UV/Vis spectra, NMR chemical shifts, relative free energies and structural dynamics.
- Understand how to interpret potential energy surfaces and their application to experimental quantities (such as rate and equilibrium constants, substrate binding or protein/polymer conformations).
- Understand the limitations, theoretical and practical challenges associated with computational modeling and computational chemistry.
Computational chemistry and molecular modelling are growing areas of chemistry. The underlying techniques are increasingly used across many areas of chemistry, materials science, chemical biology and related fields, with applications in both industry and research. CHEM3208 will provide a basis in the theory and simulation packages used for both computational chemistry and molecular modelling. No programing knowledge is required.
- Mid-semester exam (30) [LO 1,4,5]
- Computational laboratories and reports x 5 (30) [LO 2,3,5]
- Final exam (30) [LO 1,4,5]
- Weekly quiz (10) [LO 1,2,3,4,5]
- This course has a hurdle requirement: Chemistry is an experimental discipline requiring the development of hands-on laboratory skills. It is expected that students will attend all laboratory sessions and submit all associated reports. Where there are extenuating circumstances that prevent a student from attending a lab, missed attendance has to be agreed with the course convener and appropriate supporting documentation submitted through the appropriate channels. There is a minimum lab attendance threshold of 80%. 100% of reports must be submitted and must demonstrate a reasonable attempt to satisfy the requirements of the assignment. (null) [LO null]
The ANU uses Turnitin to enhance student citation and referencing techniques, and to assess assignment submissions as a component of the University's approach to managing Academic Integrity. While the use of Turnitin is not mandatory, the ANU highly recommends Turnitin is used by both teaching staff and students. For additional information regarding Turnitin please visit the ANU Online website.
The expected workload will consist of approximately 130 hours throughout the semester including:
- Face-to face component which may consist of 3 x 1 hour lectures per week plus 24 hours of computer labs throughout the semester.
- Approximately 70 hours of self-study which will include preparation for lectures, presentations and other assessment tasks.
Attendance at ALL laboratory sessions and submission of ALL laboratory reports is compulsory.
To be determined
Requisite and Incompatibility
F. Jensen. Introductions to computational chemistry. Wiley, New York, 1999.
T Schlick. Molecular Modeling and Simulation: An Interdisciplinary Guide, 2nd Ed. Springer.
Tuition fees are for the academic year indicated at the top of the page.
Commonwealth Support (CSP) Students
If you have been offered a Commonwealth supported place, your fees are set by the Australian Government for each course. At ANU 1 EFTSL is 48 units (normally 8 x 6-unit courses). More information about your student contribution amount for each course at Fees.
- Student Contribution Band:
- Unit value:
- 6 units
If you are a domestic graduate coursework student with a Domestic Tuition Fee (DTF) place or international student you will be required to pay course tuition fees (see below). Course tuition fees are indexed annually. Further information for domestic and international students about tuition and other fees can be found at Fees.
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