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Chemical Theory & Computation - CHE00032M

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  • Department: Chemistry
  • Module co-ordinator: Dr. Martin Bates
  • Credit value: 10 credits
  • Credit level: M
  • Academic year of delivery: 2022-23

Module will run

Occurrence Teaching cycle
A Spring Term 2022-23 to Summer Term 2022-23

Module aims

This module provides an introduction to three popular theoretical and computational methods for studying the structure of chemical systems. Applications covering topics in solvation, structure of liquids, and quantum chemistry will be used to obtain information about individual molecules (molecular orbitals, molecular geometries, transition states) through to the structure of pure liquids and then onto mixed (solute-solvent) systems. Such theoretical and computational work has become an essential part of academic and industrial research, underpinning many practical studies to both explain results obtained in the lab, as well as to make predictions to be verified by further experiments.

Module learning outcomes

Students will gain an overview of:

  • electronic structure calculation methods, including the Hartree Fock approach, post Hartree Fock methods, density functional theory and ab initio methods.
  • statistical thermodynamics of liquids and solutions and an understanding the molecular basis of solvation.
  • static and dynamic simulation techniques used to investigate the structure of liquids.

Module content

Quantum Chemical calculations (PBK, 6 lectures, 1x2hr workshop)
- Introduction to electronic structure theory
- Hartree-Fock approach
- Density Functional theory
- Applications using Gaussian

Solubility and Solvent Design (SS, flipped course,4-hour online resources, two 1-hour support sessions)
- Statistical thermodynamics of liquids and solutions
- Molecular basis of solvation
- Solubility in solvent mixtures
- Industrial applications (biological, pharmaceutical, green, materials, food)

Computer simulation of molecular systems (MAB, 6 lectures, 1x2h workshop)
- Building models for molecules using a classical approach

- Monte Carlo simulation
- Molecular dynamics simulation
- Structure and dynamics of disordered and ordered liquids
- Chemical examples


Task Length % of module mark
Closed/in-person Exam
Closed exam : Chemical Theory & Computation
1.5 hours 70
Not-online take-home exam
Closed book assessed workshop : Chemical Theory & Computation
N/A 30

Special assessment rules


Additional assessment information

Exam: (1.5 hr) 2 compulsory 20 mark questions, on material drawn from the courses by SS and MAB

Assessed workshop: (1 hr) closed book assessment, on material drawn from the course by PAB.


Task Length % of module mark
Closed/in-person Exam
Closed exam : Chemical Theory & Computation
1.5 hours 70
Not-online take-home exam
Closed book assessed workshop : Chemical Theory & Computation
N/A 30

Module feedback

Workshops (formative): Oral feedback given during the workshops.

Workshop (assessed): general feedback via VLE. Marks via email.

Closed exam results with per-question breakdown are returned to the students via supervisors within 5 weeks (as per special approval by the University Teaching Committee). Outline answers are made available via the Chemistry web pages when the students receive their marks, so that they can assess their own detailed progress/achievement. The examiners’ reports for each question are made available to the students via the Chemistry web pages.

Indicative reading

Computational Chemistry (Oxford Chemistry Primers)

This is a research-led course so up-to-date scientific publications will form some of the reading.

The information on this page is indicative of the module that is currently on offer. The University is constantly exploring ways to enhance and improve its degree programmes and therefore reserves the right to make variations to the content and method of delivery of modules, and to discontinue modules, if such action is reasonably considered to be necessary by the University. Where appropriate, the University will notify and consult with affected students in advance about any changes that are required in line with the University's policy on the Approval of Modifications to Existing Taught Programmes of Study.