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CH40208: Topics in computational chemistry

[Page last updated: 21 April 2022]

Academic Year: 2022/3
Owning Department/School: Department of Chemistry
Credits: 3 [equivalent to 6 CATS credits]
Notional Study Hours: 60
Level: Masters UG & PG (FHEQ level 7)
Semester 1
Assessment Summary: PR 100%
Assessment Detail:
  • Practical (PR 100%)
Supplementary Assessment:
Like-for-like reassessment (where allowed by programme regulations)
Learning Outcomes: After studying the Unit, students should be able to:
* Identify issues associated with the choice of programming environment, language and architecture;
* Write code for computer simulations;
* Apply a number of computer simulation techniques to problems that can be addressed by computational chemistry;
* Demonstrate the ability to develop new simulation codes to extend the range of data produced;
* Critically review methods in computational chemistry currently used in research.

Aims: To allow students to experience and develop skills in the use of computer programming used in computational chemistry, to provide students with experience in the application of some of the major techniques used in computational chemistry and finally to develop their ability for using and manipulating codes to acquire new data.

Skills: Numeracy (F, A), Problem solving (T, F, A), Data Acquisition, Handling, and Analysis (T, F A), Information Technology (T,F A), Independent working (F)

Content: Overview of computer languages for scientific work:
Computer architecture and code optimisation.
Introduction to computer programming.
Application and manipulation of simulation codes to contemporary problems based on energy minimisation, molecular dynamics and Monte Carlo
Displaying Molecular Orbitals.

Programme availability:

CH40208 is Compulsory on the following programmes:

Department of Chemistry
  • USCH-AAM03 : MChem(Hons) Chemistry with Study year abroad (Year 4)
  • USCH-AKM02 : MChem(Hons) Chemistry with Industrial Placement (Year 4)

CH40208 is Optional on the following programmes:

Department of Chemistry
  • USCH-AFM02 : MChem(Hons) Chemistry (Year 4)
  • USCH-AFM05 : MChem(Hons) Chemistry for Drug Discovery (Year 4)
  • USCH-AAM06 : MChem(Hons) Chemistry for Drug Discovery with Study year abroad (Year 4)
  • USCH-AKM03 : MChem(Hons) Chemistry for Drug Discovery with Industrial Placement (Year 4)
  • USCH-AFM07 : MSci(Hons) Chemistry with Management (Year 4)
  • USCH-AKM07 : MSci(Hons) Chemistry with Management with Industrial Placement (Year 5)


  • This unit catalogue is applicable for the 2022/23 academic year only. Students continuing their studies into 2023/24 and beyond should not assume that this unit will be available in future years in the format displayed here for 2022/23.
  • Programmes and units are subject to change in accordance with normal University procedures.
  • Availability of units will be subject to constraints such as staff availability, minimum and maximum group sizes, and timetabling factors as well as a student's ability to meet any pre-requisite rules.
  • Find out more about these and other important University terms and conditions here.