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CH30039: Computational chemistry

Follow this link for further information on academic years Academic Year: 2017/8
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: Honours (FHEQ level 6)
Further information on teaching periods Period:
Semester 2
Further information on unit assessment Assessment Summary: EX 100%
Further information on unit assessment Assessment Detail:
  • Examination (EX 100%)
Further information on supplementary assessment Supplementary Assessment:
Like-for-like reassessment (where allowed by programme regulations)
Further information on requisites Requisites: In taking this module you cannot take CH40039
Further information on descriptions Description: Aims:
To provide an introduction to computational chemistry describing the range of chemical problems relating to inorganic and biological materials that are accessible to these techniques.

Learning Outcomes:
After studying the Unit, students should be able to:
* Demonstrate the relationship between interatomic forces and chemical properties and identify where computer simulation techniques can be used;
* Describe the usefulness and limitations of selected methods in a variety of chemical situations.

Problem solving (T, F, A), Independent working (F).

Definitions of terms such as ensembles and periodic boundaries. Description of energy minimisation methods. Introduction to zeolite catalysts and the role of energy minimisation in understanding their properties. Introduction to molecular dynamics and its use in calculating thermodynamic and diffusion properties. The role of molecular dynamics in modelling diffusion. Introduction to Monte Carlo techniques, including applications e.g. crystal growth.
Further information on programme availabilityProgramme availability:

CH30039 is Optional on the following programmes:

Department of Chemistry
  • USCH-AFB01 : BSc(Hons) Chemistry (Year 3)
  • USCH-AAB02 : BSc(Hons) Chemistry with Study year abroad (Year 4)
  • USCH-AFM02 : MChem(Hons) Chemistry (Year 3)
  • USCH-AFB07 : BSc(Hons) Chemistry for Drug Discovery (Year 3)
  • USCH-AAB08 : BSc(Hons) Chemistry for Drug Discovery with Study year abroad (Year 4)
  • USCH-AFM05 : MChem(Hons) Chemistry for Drug Discovery (Year 3)
  • USCH-AKB08 : BSc(Hons) Chemistry for Drug Discovery with Industrial Placement (Year 4)
  • USCH-AKB02 : BSc(Hons) Chemistry with Industrial Placement (Year 4)
  • USCH-AFB03 : BSc(Hons) Chemistry with Management (Year 3)
  • USCH-AAB04 : BSc(Hons) Chemistry with Management with Study year abroad (Year 4)
  • USCH-AKB04 : BSc(Hons) Chemistry with Management with Industrial Placement (Year 4)