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CH40208: Topics in computational chemistry

[Page last updated: 15 October 2020]

Follow this link for further information on academic years Academic Year: 2020/1
Further information on owning departmentsOwning Department/School: Department of Chemistry
Further information on credits Credits: 3      [equivalent to 6 CATS credits]
Further information on notional study hours Notional Study Hours: 60
Further information on unit levels Level: Masters UG & PG (FHEQ level 7)
Further information on teaching periods Period:
Semester 1
Further information on unit assessment Assessment Summary: PR 100%
Further information on unit assessment Assessment Detail:
  • Practical (PR 100%)
Further information on supplementary assessment Supplementary Assessment:
Like-for-like reassessment (where allowed by programme regulations)
Further information on requisites Requisites:
Description: 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.

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.

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.
Data handling and error propagation.
Further information on programme availabilityProgramme 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)

Notes: