CHEM 254A/B : Modelling Chemical Processes


2022 Semester One (1223) / Semester Two (1225) (15 POINTS)

Course Prescription

From quantum mechanics to enzyme active sites, statistical analysis to the greenhouse effect, models are essential to our understanding of chemical phenomena. But what makes a good model? How are they developed and tested? After exploring the concept of models and their relationship to the scientific method, students will investigate several currently accepted models used in the chemical sciences.

Course Overview

To begin the course we will take a brief look at the philosophy of modelling - exploring the underlying principles of modelling as a scientific endeavour. This will form the framework from which we can explore several different types of models used in the chemical sciences.
In semester 1 we will look at analytical vs numerical models, using environmental chemistry as a context, and compare and contrast these two modelling practices. We will then explore computational models derived primarily from quantum mechanics. In semester 2 we will compare the top-down (data driven) and bottom-up (quantum/computational) modelling from semester 2 as potential approaches to understanding intermolecular interactions. In the next unit we will look at reaction mechanisms as a particular form of chemical reasoning, and explore how these are built and tested. Finally we will look at models of small-molecule / enzyme interactions for probing bioactivity.
In addition, you will be given opportunities through the year to engage with the School of Chemical Sciences by attending events such as seminars, showcases and other School events, as well as contributing some data analysis to one of our current research projects.

This course is compulsory for all students in the BAdvSci, majoring in chemistry. It is strongly recommended for all students considering postgraduate studies in chemistry, medicinal chemistry or green chemical sciences. It will also be of interest to any students wishing to gain a deeper understanding of 'chemical reasoning' and how it is used to understand and expand the discipline of chemistry. 

Course Requirements

Prerequisite: CHEM 110, 120 and 15 points from MATHS 108, 110, 130, 150, PHYSICS 120 To complete this course students must enrol in CHEM 254 A and B, or CHEM 254

Capabilities Developed in this Course

Capability 1: Disciplinary Knowledge and Practice
Capability 2: Critical Thinking
Capability 3: Solution Seeking
Capability 4: Communication and Engagement
Capability 5: Independence and Integrity
Capability 6: Social and Environmental Responsibilities
Graduate Profile: Bachelor of Science

Learning Outcomes

By the end of this course, students will be able to:
  1. Describe the difference between observed facts, models, hypotheses and theories and describe how they relate to each other . (Capability 1 and 2)
  2. Outline the concept of a model and why are they are used for. (Capability 1 and 2)
  3. Explain historical examples of modelling in key chemical theories . (Capability 1 and 2)
  4. Construct and interpret various models. (Capability 1, 2, 3 and 4)
  5. Critically evaluate the use of model systems in chemistry. (Capability 1, 2, 4 and 5)
  6. Use models and scientific reasoning to evaluate different perspectives on chemistry, chemicals and chemical processes. (Capability 1, 2, 3 and 6)


Assessment Type Percentage Classification
Assignments 65% Group & Individual Coursework
Presentations 25% Group Coursework
Participation/preparation 10% Individual Coursework
Assessment Type Learning Outcome Addressed
1 2 3 4 5 6

This course is coursework only. There is no exam for this course.


Tuākana Science is a multi-faceted programme for our Māori and Pacific students. For this course, you will be paired with a tuakana instead of formal tutorials or workshops. For more information, please see or email

Key Topics

Introduction: Philosophy of models.
Unit 1: Models and Measurement - Modelling for Analytical Chemistry
Unit 2: Quantum Mechanics and Computational Models
Unit 3: Modelling Intermolecular Interactions
Unit 4: Mechanisms as Models of Reactivity
Unit 5: Structural Models for Drug Design

Special Requirements

This is a full year course. Students will not receive a final grade until they have completed both CHEM254A and CHEM254B. 

Lecture time slots will comprise a mixture of lecture and tutorial activities. Tutorial components will not be posted as lecture recordings. Participation and preparation for lectures contributes towards your final grade in this course.

Workload Expectations

This course is a full year 15 point course, split evenly between the two semesters (7.5 points per semester) and students are expected to spend 10 hours per week involved in each 15 point course that they are enrolled in.

For this course, you can expect 2-3 hours of lectures/tutorials, 1-2 hours of independent study and 2 hours of work on assignments per week.

Delivery Mode

Campus Experience

Attendance is expected at scheduled activities to complete components of the course.
Lectures will be available as recordings. Other learning activities including tutorials and labs may not be available as recordings.
The course will not include live online events.
The activities for the course are scheduled as a standard weekly timetable.

Learning Resources

Course materials are made available in a learning and collaboration tool called Canvas which also includes reading lists and lecture recordings (where available).

Please remember that the recording of any class on a personal device requires the permission of the instructor.

All required resources will be provided through Canvas. Students may need to bring a device to some sessions. Students who do not have access to an appropriate device can organise to borrow one through Libraries and Learning Services.

Student Feedback

During the course Class Representatives in each class can take feedback to the staff responsible for the course and staff-student consultative committees.

At the end of the course students will be invited to give feedback on the course and teaching through a tool called SET or Qualtrics. The lecturers and course co-ordinators will consider all feedback.

Your feedback helps to improve the course and its delivery for all students.

Academic Integrity

The University of Auckland will not tolerate cheating, or assisting others to cheat, and views cheating in coursework as a serious academic offence. The work that a student submits for grading must be the student's own work, reflecting their learning. Where work from other sources is used, it must be properly acknowledged and referenced. This requirement also applies to sources on the internet. A student's assessed work may be reviewed against online source material using computerised detection mechanisms.

Class Representatives

Class representatives are students tasked with representing student issues to departments, faculties, and the wider university. If you have a complaint about this course, please contact your class rep who will know how to raise it in the right channels. See your departmental noticeboard for contact details for your class reps.


The content and delivery of content in this course are protected by copyright. Material belonging to others may have been used in this course and copied by and solely for the educational purposes of the University under license.

You may copy the course content for the purposes of private study or research, but you may not upload onto any third party site, make a further copy or sell, alter or further reproduce or distribute any part of the course content to another person.

Inclusive Learning

All students are asked to discuss any impairment related requirements privately, face to face and/or in written form with the course coordinator, lecturer or tutor.

Student Disability Services also provides support for students with a wide range of impairments, both visible and invisible, to succeed and excel at the University. For more information and contact details, please visit the Student Disability Services’ website

Special Circumstances

If your ability to complete assessed coursework is affected by illness or other personal circumstances outside of your control, contact a member of teaching staff as soon as possible before the assessment is due.

If your personal circumstances significantly affect your performance, or preparation, for an exam or eligible written test, refer to the University’s aegrotat or compassionate consideration page

This should be done as soon as possible and no later than seven days after the affected test or exam date.

Learning Continuity

In the event of an unexpected disruption, we undertake to maintain the continuity and standard of teaching and learning in all your courses throughout the year. If there are unexpected disruptions the University has contingency plans to ensure that access to your course continues and course assessment continues to meet the principles of the University’s assessment policy. Some adjustments may need to be made in emergencies. You will be kept fully informed by your course co-ordinator/director, and if disruption occurs you should refer to the university website for information about how to proceed.

The delivery mode may change depending on COVID restrictions. Any changes will be communicated through Canvas.

Student Charter and Responsibilities

The Student Charter assumes and acknowledges that students are active participants in the learning process and that they have responsibilities to the institution and the international community of scholars. The University expects that students will act at all times in a way that demonstrates respect for the rights of other students and staff so that the learning environment is both safe and productive. For further information visit Student Charter


Elements of this outline may be subject to change. The latest information about the course will be available for enrolled students in Canvas.

In this course students may be asked to submit coursework assessments digitally. The University reserves the right to conduct scheduled tests and examinations for this course online or through the use of computers or other electronic devices. Where tests or examinations are conducted online remote invigilation arrangements may be used. In exceptional circumstances changes to elements of this course may be necessary at short notice. Students enrolled in this course will be informed of any such changes and the reasons for them, as soon as possible, through Canvas.

Published on 31/10/2021 12:54 p.m.