This course will cover various aspects in computational chemistry, including: density-functional theory, molecular dynamics, multi-configurational wavefunction methods, an introduction to solid-state electronic structure theory, computation of reaction mechanisms, and an introduction to machine learning. A focus will be placed on the underlying chemical theory behind each method and its real world applications. The laboratory sessions provide students with experience in the computational chemistry techniques used to model the structures, properties and chemical reactivity of molecules.
Note: This course is co-taught with undergraduate students but assessed separately.
Learning Outcomes
Upon successful completion, students will have the knowledge and skills to:
- Critically analyse the theory of computational chemistry, with an emphasis on electronic structure calculations using quantum chemistry and classical molecular dynamics simulation techniques.
- Demonstrate advanced competence with computational chemistry software, with the ability to simulate chemical processes, quantify and rationalise reactivity, and study reaction mechanisms.
- Select the correct strategies and 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.
- Demonstrate an advanced understanding of the theory of electron correlation methods, and their strengths and weaknesses according to the chemical system considered.
- Use potential energy surfaces to critically analyse experimental outcomes (such as rate and equilibrium constants, substrate binding or protein/polymer conformations).
- Understand and demonstrate key knowledge of the limitations and practical challenges associated with computational chemistry.
Other Information
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.
Indicative Assessment
- Mid-semester exam (33) [LO 1,5,6]
- Computational laboratories and reports x 6 (hurdle) (30) [LO 1,2,3,4,5,6]
- Final exam (24) [LO 1,2,3,4,5,6]
- Quizzes, Assignments, Workshops (13) [LO 1,2,5,6]
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 20-24 hours of computer labs throughout the semester.
- Approximately 70 hours of self-study which will include preparation for lectures, presentations and other assessment tasks.
Inherent Requirements
No specific inherent requirements have been identified for this course.
Requisite and Incompatibility
Prescribed Texts
There are no prescribed texts for this course.
Preliminary Reading
- Introduction to computational chemistry; Frank Jensen, 2017
- Quantum Theory for Chemical Applications - From Basic Concepts to Advanced Topics; Jochen Autschbach, 2021
- Essentials of computational chemistry; Christopher Cramer, 2005
- Computational quantum chemistry: molecular structure and properties in silico; Joseph McDouall, 2013
Assumed Knowledge
A background knowledge in physical chemistry at the undergraduate second year level.
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 |
Offerings, Dates and Class Summary Links
ANU utilises MyTimetable to enable students to view the timetable for their enrolled courses, browse, then self-allocate to small teaching activities / tutorials so they can better plan their time. Find out more on the Timetable webpage.
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 |
|---|---|---|---|---|---|---|
| 8095 | 27 Jul 2026 | 03 Aug 2026 | 31 Aug 2026 | 30 Oct 2026 | In Person | N/A |