• Offered by Research School of Chemistry
  • ANU College ANU Joint Colleges of Science
  • Course subject Chemistry
  • Areas of interest Chemistry
  • Academic career UGRD
  • Course convener
    • AsPr Megan O'Mara
  • Mode of delivery In Person
  • Co-taught Course
  • Offered in Second Semester 2023
    See Future Offerings

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.

Learning Outcomes

Upon successful completion, students will have the knowledge and skills to:

  1. Understand the theoretical foundation of computational chemistry, with an emphasis on electronic structure calculations using quantum chemistry and classical molecular dynamics simulation techniques.
  2. Use computational chemistry software to simulate chemical processes, quantify and rationalize reactivity, and study reaction mechanisms.
  3. 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.
  4. 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).
  5. Understand the limitations, theoretical and practical challenges associated with computational modeling and computational chemistry.

Other Information

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.

Indicative Assessment

  1. Mid-semester exam (30) [LO 1,4,5]
  2. Computational laboratories and reports x 5 (30) [LO 2,3,5]
  3. Final exam (30) [LO 1,4,5]
  4. Weekly quiz (10) [LO 1,2,3,4,5]
  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.

Workload

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.

Inherent Requirements

To be determined

Requisite and Incompatibility

To enrol in this course you must have completed CHEM2210 and either CHEM2202 or CHEM2211. Incompatible with CHEM6208.

Prescribed Texts

N/A

Preliminary Reading

F. Jensen. Introductions to computational chemistry. Wiley, New York, 1999.

T Schlick. Molecular Modeling and Simulation: An Interdisciplinary Guide, 2nd Ed. Springer.

Assumed Knowledge

A background knowledge in physical chemistry at the second year level is desirable. MATH1013/MATH1115 and MATH1014/MATH1116 are also recommended.

Fees

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:
2
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.

Where there is a unit range displayed for this course, not all unit options below may be available.

Units EFTSL
6.00 0.12500
Note: Please note that fee information is for current year only.

Offerings, Dates and Class Summary Links

The list of offerings for future years is indicative only.
Class summaries, if available, can be accessed by clicking on the View link for the relevant class number.

Second Semester

Class number Class start date Last day to enrol Census date Class end date Mode Of Delivery Class Summary
6006 24 Jul 2023 31 Jul 2023 31 Aug 2023 27 Oct 2023 In Person N/A

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