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Unit information: Chemical Models and Prediction in 2026/27

Please note: Programme and unit information may change as the relevant academic field develops. We may also make changes to the structure of programmes and assessments to improve the student experience.

Unit name Chemical Models and Prediction
Unit code CHEM20008
Credit points 20
Level of study I/5
Teaching block(s) Teaching Block 2 (weeks 13 - 24)
Unit director Professor. Allan
Open unit status Not open
Units you must take before you take this one (pre-requisite units)

Quantitative Chemistry I or II, or Introductory Mathematics for Physics

Building Blocks of Chemistry

Units you must take alongside this one (co-requisite units)

Core Chemistry

Units you may not take alongside this one

None

School/department School of Chemistry
Faculty Faculty of Science

Unit Information

This unit is designed for students in the second year of the Chemistry course. It is structured around three key topics in mathematics (Calculus, Vectors & Matrices, Statistics), allowing students to build their skills and explore the application of these topics in chemistry. The mathematical skills will be built through their application to problems in chemistry, developing problem-solving and numerical reasoning skills. Students will be able to deepen their understanding of Quantum Chemistry, Thermodynamics, Integrated Rate Equations in Kinetics, along with Chemical Equilibria, Phase changes, Statistical Mechanics and Intermolecular Interactions by investigating the underlying mathematical models. They will also explore the interactions between models/simulations and experimental observations.

The topics are:

  • Calculus, statistics: Thermodynamics, state functions, phase transitions, introduction to statistical thermodynamics, entropy and chemical equilibrium
  • Group theory: Orbitals, Spectroscopy
  • Integration, graphical analysis: Kinetics, collision theory, transition state theory, dynamics, trajectories, catalysis
  • Matrices, eigenfunctions, complex numbers, partial differential equations: quantum chemistry

Your learning on this unit

After completing this unit, students should be able to:

  • Investigate key mathematical models (from calculus, statistics, and group theory) and justify their application to a broad range of problems in chemistry
  • Apply ideas from thermodynamics, group theory and quantum chemistry to real life chemistry problems and challenges of practical relevance in chemistry
  • Run a modern quantum chemical code on a small molecule of their choice as part of an independent computational study
  • Explore and appraise the interactions between models/simulations and experimental observations.

How you will learn

The unit is taught through both synchronous/contact session sand a combination of asynchronous online material to introduce and reinforce the more mathematical or theoretical concepts, with structured asynchronous self-paced activities to allow students to develop understanding and put into practice what they have learnt. This will be supported by group workshops and office hours, important for those students not so confident with mathematics. We will make use of the course online forum. Feedback will be provided for formal assessments.

How you will be assessed

Formative assessment will be through a set of on-line exercises and quizzes.

Summative assessment will be through a written exam (65%, ILOs 1, 2, & 4), two online tests (10% in total, ILO’s 1, 2 & 3), a mini-computational project (25%, ILO 3). The mini computational project will draw together the concepts learned throughout the course and test student’s ability to apply the concepts introduced in the course. Assessment of the mini-project will require submission of a short report (1500-2000 words).

The re-assessment tasks will directly mirror those in the assessment tasks.

Resources

If this unit has a Resource List, you will normally find a link to it in the Blackboard area for the unit. Sometimes there will be a separate link for each weekly topic.

If you are unable to access a list through Blackboard, you can also find it via the Resource Lists homepage. Search for the list by the unit name or code (e.g. CHEM20008).

How much time the unit requires
Each credit equates to 10 hours of total student input. For example a 20 credit unit will take you 200 hours of study to complete. Your total learning time is made up of contact time, directed learning tasks, independent learning and assessment activity.

See the University Workload statement relating to this unit for more information.

Assessment
The Board of Examiners will consider all cases where students have failed or not completed the assessments required for credit. The Board considers each student's outcomes across all the units which contribute to each year's programme of study. For appropriate assessments, if you have self-certificated your absence, you will normally be required to complete it the next time it runs (for assessments at the end of TB1 and TB2 this is usually in the next re-assessment period).
The Board of Examiners will take into account any exceptional circumstances and operates within the Regulations and Code of Practice for Taught Programmes.

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