CH4P3-Advanced Techniques in Physical Chemistry

Module Provider: Chemistry
Number of credits: 10 [5 ECTS credits]
Terms in which taught: Spring term module
Non-modular pre-requisites:
Modules excluded:
Current from: 2019/0

Module Convenor: Prof Georg Held


Type of module:

Summary module description:

This module will cover a range of modern physico-chemical measurement and modelling techniques, and is taught entirely by experienced external practitioners (from industry and national research facilities) who are experts in their field.


To provide students with an understanding of modern physico-chemical measurement and modelling techniques.

Assessable learning outcomes:

Students should be able to describe the essential components, as well as the principles of operation of a selection of physico-chemical techniques, both experimental and computational. They should be able to use their understanding to draw quantitative conclusions about structures from data provided by the various measurement techniques. They should also be able to understand the physical basis of various computational approaches and assess the applicability of different modelling techniques for the theoretical investigation of different types of chemical problems of interest to the chemical industry.

Additional outcomes:

Students will gain hands-on, practical experience of the industrial application of computational methods for the study of chemical problems. Students will also see how X-ray and electron-based techniques are applied in research through a visit to the Diamond Light Source.

Outline content:

Characterisation of Materials with Electrons and X-rays (10 lectures, 1 tutorial and a visit to Diamond Light Source):

Physical principles (electronic structure of molecules and solids, excitation of electrons by photons, diffraction of electrons); Experimental requirements (creation of vacuum, X-ray sources, synchrotrons, electron energy analysers); Photoelectron spectroscopy; Auger electron spectroscopy; X-ray absorption spectroscopy (NEXAFS, EXAFS); Electron diffraction (LEED); Electron microscopy; Applications in Chemistry.

Machine Learning for Chemists (3h lectures, 3h computer-based practical classes):

Machine learning. Standard regression methods. Artificial neural nets. Applications of machine learning to drug design and materials discovery.

Industrial Applications of Modelling & Simulation (3h lectures, 3h computer-based practical classes):

The value of modelling and simulation. Overview of some methods used in industry. Coarse-grained modelling using dissipative particle dynamics. The use of machine learning to design a commercial product. Design of Experiments. Optimisation and pareto optimisation.

Brief description of teaching and learning methods:

Sixteen one-hour lectures and six hours of computer-based practical work, backed up with one tutorial and a visit to Diamond Light Source.

Contact hours:
  Autumn Spring Summer
Lectures 16
Practicals classes and workshops 7
External visits 3
Guided independent study: 74
Total hours by term 0 100 0
Total hours for module 100

Summative Assessment Methods:
Method Percentage
Set exercise 100

Summative assessment- Examinations:

Summative assessment- Coursework and in-class tests:

Two assessed tutorials on Characterisation of Materials with Electrons and X-rays = 50% (25% each)

Independent computer-based coursework = 50%

(Machine Learning – 25%; Industrial Applications of Modelling and Simulation – 25%)

Formative assessment methods:

Students will receive formative feedback on their performance in the tutorial and computer-based practicals.

Penalties for late submission:

The following penalties will be applied for work submitted late:

Where the piece of work is submitted after the original deadline (or any formally agreed extension to the deadline): 10% of the total marks available for that piece of work will be deducted from the mark for each working day (or part thereof) following the deadline up to a total of five working days;

Where the piece of work is submitted more than five working days after the original deadline (or any formally agreed extension to the deadline): a mark of zero will be recorded.

The University policy statement on penalties for late submission can be found at: .

You are strongly advised to ensure that coursework is submitted by the relevant deadline. You should note that it is advisable to submit work in an unfinished state rather than to fail to submit any work.

Assessment requirements for a pass:
An overall mark of 50%.

Reassessment arrangements:

Reassessment arrangements are in accordance with University policy. Failed coursework may be re-assessed by an alternative assignment before or during the August re-examination period.

Additional Costs (specified where applicable):

Last updated: 23 May 2019


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