This course will introduce and expand students' understanding of molecular modelling and computational chemistry methods with the emphasis on molecular-orbital theory. 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:

1. Critically analyse the theory, concepts and terminology of computational chemistry, with an emphasis on electronic structure calculations using the molecular-orbital model.
2. Analyse critically and synthesise complex information about the most commonly-used methods in molecular modelling and computational chemistry, such as Hartree-Fock and density-functional theory.
3. Demonstrate advanced and integrated understanding of the theory of electron correlation methods, and their strengths and weaknesses according to the chemical system considered.
4. Interpret and transmit specialised knowledge about the chemistry of excited states and different methods available to compute excited state properties
5. Communicate verbally and in writing complex information about the different experimental quantities that can be computed accurately using computational techniques including, for example, IR and UV/Vis spectra and NMR chemical shifts.
6. Expertly perform complex electronic structure calculations using computational chemistry softwares.

Research-Led Teaching

All lecturers are active researchers in spectroscopy, computational chemistry and molecular modelling. Lecturers will draw on research problems and techniques currently encountered in the field.

Field Trips

N/A

Additional Course Costs

N/A

Examination Material or equipment

TBA

Required Resources

N/A

Recommended Resources

Whether you are on campus or studying remotely, there are a variety of online platforms you will use to participate in your study program. These could include videos for lectures and other instruction, two-way video conferencing for interactive learning, email and other messaging tools for communication, interactive web apps for formative and collaborative activities, print and/or photo/scan for handwritten work and drawings, and home-based assessment.

ANU outlines recommended student system requirements to ensure you are able to participate fully in your learning. Other information is also available about the various Learning Platforms you may use.

Recommended textbooks are:

Introduction to computational chemistry - Frank Jensen, 2017

https://anu.primo.exlibrisgroup.com/permalink/61ANU_INST/1csbe8o/cdi_proquest_ebookcentral_EBC7104113

Molecular Modeling and simulation: an interdisciplinary guide - Tamar Schlick, 2013

https://anu.primo.exlibrisgroup.com/permalink/61ANU_INST/1csbe8o/cdi_askewsholts_vlebooks_9780387224640

Quantum Theory for Chemical Applications - From Basic Concepts to Advanced Topics - Jochen Autschbach, 2021

https:/ /anu.primo.exlibrisgroup.com/permalink/61ANU_INST/1csbe8o/cdi_askewsholts_vlebooks_9780197508343

Essentials of computational chemistry - Christopher Cramer, 2005

https:/ /anu.primo.exlibrisgroup.com/permalink/61ANU_INST/1csbe8o/cdi_askewsholts_vlebooks_9780470091838

Computational quantum chemistry: molecular structure and properties in silico - Joseph McDouall, 2013

https:/ /anu.primo.exlibrisgroup.com/permalink/61ANU_INST/1csbe8o/cdi_askewsholts_vlebooks_9781849737289

Staff Feedback

Students will be given feedback in the following forms in this course:

• written comments
• verbal comments
• feedback to whole class, groups, individuals, focus group etc

Student Feedback

ANU is committed to the demonstration of educational excellence and regularly seeks feedback from students. Students are encouraged to offer feedback directly to their Course Convener or through their College and Course representatives (if applicable). Feedback can also be provided to Course Conveners and teachers via the Student Experience of Learning & Teaching (SELT) feedback program. SELT surveys are confidential and also provide the Colleges and ANU Executive with opportunities to recognise excellent teaching, and opportunities for improvement.

Other Information

Summary of penalties for exceeding word limits. Some assessed items in this class may have a maximum word limit. If submissions exceed these maximum lengths then the following penalties will apply: (a) a 5% penalty if word limit exceeded by up to 5%; (b) 10% penalty if word limit exceeded by between 5% and 10%; (c) 10% penalty if word limit exceeded by >10%, and material beyond the 10% word limit will not be marked. 

Class Schedule

Week/Session	Summary of Activities	Assessment
1	Lectures by Nick Cox, workshop 1	Wattle quiz
2	Lectures by Nick Cox, workshop 2, laboratory 1	Wattle quiz
3	Lectures by Nick Cox, workshop 3	Wattle quiz, laboratory 1 due
4	Lectures by Nick Cox, workshop 4, laboratory 2	Wattle quiz
5	Lectures by Ben Corry	Laboratory 2 due
6	Lectures by Ben Corry, laboratory 3
7	Lectures by Nicholas Chilton	Mid-semester exam (Wattle, Cox and Corry), Laboratory 3 due
8	Lectures by Nicholas Chilton, laboratory 4
9	Lectures by Nicholas Chilton	Laboratory 4 due
10	Lectures by Nicholas Chilton, laboratory 5
11	Lectures by Alireza Ariafard, assignments 1+2	Laboratory 5 due
12	Lectures by Alireza Ariafard, laboratory 6

Tutorial Registration

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.

Assessment Summary

Assessment task	Value	Learning Outcomes
Mid-Semester Exam	26 %	1,4,5
Laboratory Reports	30 %	2,3,5
Final Exam	26 %	1,4,5
Quizzes	13 %	1,2,3,4,5
Assignments	5 %	1,2,3,4,5

* If the Due Date and Return of Assessment date are blank, see the Assessment Tab for specific Assessment Task details

Policies

ANU has educational policies, procedures and guidelines , which are designed to ensure that staff and students are aware of the University’s academic standards, and implement them. Students are expected to have read the Academic Integrity Rule before the commencement of their course. Other key policies and guidelines include:

• Academic Integrity Policy and Procedure
• Student Assessment (Coursework) Policy and Procedure
• Extenuating Circumstances Application
• Student Surveys and Evaluations
• Deferred Examinations
• Student Complaint Resolution Policy and Procedure
• Code of practice for teaching and learning

Assessment Requirements

The ANU is using 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. For additional information regarding Turnitin please visit the Academic Skills website. In rare cases where online submission using Turnitin software is not technically possible; or where not using Turnitin software has been justified by the Course Convener and approved by the Associate Dean (Education) on the basis of the teaching model being employed; students shall submit assessment online via ‘Wattle’ outside of Turnitin, or failing that in hard copy, or through a combination of submission methods as approved by the Associate Dean (Education). The submission method is detailed below.

Moderation of Assessment

Marks that are allocated during Semester are to be considered provisional until formalised by the College examiners meeting at the end of each Semester. If appropriate, some moderation of marks might be applied prior to final results being released.

Participation

Students are encouraged to read these texts in advance of the first lectures (or at least in the first week):

i) Introduction to computational chemistry - Frank Jensen, 2017. https://anu.primo.exlibrisgroup.com/permalink/61ANU_INST/1csbe8o/cdi_proquest_ebookcentral_EBC7104113

ii) Molecular Modeling and simulation: an interdisciplinary guide - Tamar Schlick, 2013. https://anu.primo.exlibrisgroup.com/permalink/61ANU_INST/1csbe8o/cdi_askewsholts_vlebooks_9780387224640

These additional texts serve as excellent references to more advanced topics touched on in the course:

iii) Quantum Theory for Chemical Applications - From Basic Concepts to Advanced Topics - Jochen Autschbach, 2021. https:/ /anu.primo.exlibrisgroup.com/permalink/61ANU_INST/1csbe8o/cdi_askewsholts_vlebooks_9780197508343

iv) Essentials of computational chemistry - Christopher Cramer, 2005. https:/ /anu.primo.exlibrisgroup.com/permalink/61ANU_INST/1csbe8o/cdi_askewsholts_vlebooks_9780470091838

v) Computational quantum chemistry: molecular structure and properties in silico - Joseph McDouall, 2013. https:/ /anu.primo.exlibrisgroup.com/permalink/61ANU_INST/1csbe8o/cdi_askewsholts_vlebooks_9781849737289

The Research School of Chemistry considers the laboratory component of all courses to be an integral part of each course and as such all laboratory sessions are compulsory. It is therefore the policy of the Research School of Chemistry that students will attend all laboratory classes scheduled for any course. Absences must be notified (in advance, if possible) to the course convenor, and accompanied by adequate and appropriate documentation justifying the absence.

Examination(s)

1 x mid-semester exam

1 x end of semester exam

Students should consult the course wattle site and the ANU final examination timetable to confirm the date, time and venue of the exam.

Assessment Task 1

Mid-Semester Exam

2 hour exam on Wattle will be given in week 7. This will be at a higher-level to the examination assessment for CHEM3208.

This exam will assess material covered in the lectures presented by Prof. Cox and Prof. Corry.

Please check the course Wattle site and the ANU Examination Timetable to confirm the date, time and location of the end of semester exam.

Assessment Task 2

Laboratory Reports

Attendance at all laboratory sessions and submission of all weekly reports is compulsory.

Laboratory reports will be due in 1 week after the labs.

The submission of all laboratory reports is compulsory. A pass in the prescribed laboratory work is required in order to gain a pass in Molecular Modelling and Computational Chemistry.

Laboratory reports are submitted via the course Wattle site. You will be required to electronically sign a declaration as part of the submission of your report. Please keep a hard copy of the laboratory report for your records. Hard copies of laboratory reports are not required.

Assessment Task 3

Final Exam

2 hour final exam, held in the November examination period, date TBA. This will be at a higher-level to the examination assessment for CHEM3208.

The final exam will assess lecture material from the lectures by Prof. Chilton and Dr Ariafard, and will be held in the November examination period.

Please check the ANU Final Examination Timetable http://www.anu.edu.au/students/programadministration/assessments-exams/examination-timetable to confirm the date, time and location exam.

Assessment Task 4

Quizzes

There will be Wattle quizzes in weeks 1-4 and week 6, consisting of approximately 5 questions each. The quiz will open on Wednesday and will be due the following Monday.

Assessment Task 5

Assignments

There will be two assignments for the section of Dr Alireza Ariafard.

Academic Integrity

Academic integrity is a core part of the ANU culture as a community of scholars. The University’s students are an integral part of that community. The academic integrity principle commits all students to engage in academic work in ways that are consistent with, and actively support, academic integrity, and to uphold this commitment by behaving honestly, responsibly and ethically, and with respect and fairness, in scholarly practice.

The University expects all staff and students to be familiar with the academic integrity principle, the Academic Integrity Rule 2021, the Policy: Student Academic Integrity and Procedure: Student Academic Integrity, and to uphold high standards of academic integrity to ensure the quality and value of our qualifications.

The Academic Integrity Rule 2021 is a legal document that the University uses to promote academic integrity, and manage breaches of the academic integrity principle. The Policy and Procedure support the Rule by outlining overarching principles, responsibilities and processes. The Academic Integrity Rule 2021 commences on 1 December 2021 and applies to courses commencing on or after that date, as well as to research conduct occurring on or after that date. Prior to this, the Academic Misconduct Rule 2015 applies.

 

The University commits to assisting all students to understand how to engage in academic work in ways that are consistent with, and actively support academic integrity. All coursework students must complete the online Academic Integrity Module (Epigeum), and Higher Degree Research (HDR) students are required to complete research integrity training. The Academic Integrity website provides information about services available to assist students with their assignments, examinations and other learning activities, as well as understanding and upholding academic integrity.

Online Submission

You will be required to electronically sign a declaration as part of the submission of your assignment. Please keep a copy of the assignment for your records. Unless an exemption has been approved by the Associate Dean (Education) submission must be through Turnitin.

Hardcopy Submission

For some forms of assessment (hand written assignments, art works, laboratory notes, etc.) hard copy submission is appropriate when approved by the Associate Dean (Education). Hard copy submissions must utilise the Assignment Cover Sheet. Please keep a copy of tasks completed for your records.

Late Submission

Individual assessment tasks may or may not allow for late submission. Policy regarding late submission is detailed below:

• Late submission not permitted. If submission of assessment tasks without an extension after the due date is not permitted, a mark of 0 will be awarded.
• Late submission permitted. Late submission of assessment tasks without an extension are penalised at the rate of 5% of the possible marks available per working day or part thereof. Late submission of assessment tasks is not accepted after 10 working days after the due date, or on or after the date specified in the course outline for the return of the assessment item. Late submission is not accepted for take-home examinations.

Referencing Requirements

The Academic Skills website has information to assist you with your writing and assessments. The website includes information about Academic Integrity including referencing requirements for different disciplines. There is also information on Plagiarism and different ways to use source material. Any use of artificial intelligence must be properly referenced. Failure to properly cite use of Generative AI will be considered a breach of academic integrity.

Returning Assignments

Marked laboratory reports will be available via Wattle two weeks after submission.

Extensions and Penalties

Extensions and late submission of assessment pieces are covered by the Student Assessment (Coursework) Policy and Procedure. Extensions may be granted for assessment pieces that are not examinations or take-home examinations. If you need an extension, you must request an extension in writing on or before the due date. If you have documented and appropriate medical evidence that demonstrates you were not able to request an extension on or before the due date, you may be able to request it after the due date.

Resubmission of Assignments

If the standard of a lab report is deemed unsatisfactory by the course convenor (on advice from the laboratory demonstrator), you may be asked to resubmit the report.

Privacy Notice

The ANU has made a number of third party, online, databases available for students to use. Use of each online database is conditional on student end users first agreeing to the database licensor’s terms of service and/or privacy policy. Students should read these carefully. In some cases student end users will be required to register an account with the database licensor and submit personal information, including their: first name; last name; ANU email address; and other information.
In cases where student end users are asked to submit ‘content’ to a database, such as an assignment or short answers, the database licensor may only use the student’s ‘content’ in accordance with the terms of service – including any (copyright) licence the student grants to the database licensor. Any personal information or content a student submits may be stored by the licensor, potentially offshore, and will be used to process the database service in accordance with the licensors terms of service and/or privacy policy.
If any student chooses not to agree to the database licensor’s terms of service or privacy policy, the student will not be able to access and use the database. In these circumstances students should contact their lecturer to enquire about alternative arrangements that are available.

Distribution of grades policy

Academic Quality Assurance Committee monitors the performance of students, including attrition, further study and employment rates and grade distribution, and College reports on quality assurance processes for assessment activities, including alignment with national and international disciplinary and interdisciplinary standards, as well as qualification type learning outcomes.

Since first semester 1994, ANU uses a grading scale for all courses. This grading scale is used by all academic areas of the University.

Support for students

The University offers students support through several different services. You may contact the services listed below directly or seek advice from your Course Convener, Student Administrators, or your College and Course representatives (if applicable).

• ANU Health, safety & wellbeing for medical services, counselling, mental health and spiritual support
• ANU Accessibility for students with a disability or ongoing or chronic illness
• ANU Dean of Students for confidential, impartial advice and help to resolve problems between students and the academic or administrative areas of the University
• ANU Academic Skills supports you make your own decisions about how you learn and manage your workload.
• ANU Counselling promotes, supports and enhances mental health and wellbeing within the University student community.
• ANUSA supports and represents all ANU students