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CH40039: 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: Masters UG & PG (FHEQ level 7)
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 CH30039
Further information on descriptions Description: Aims:
To provide an introduction to computational chemistry describing the range of chemical problems relating to inorganic materials that are accessible to these techniques. To present some of the latest research developments, particularly where electronic structure methods are also employed.

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;
* Be able to make a critical analysis of a research paper in computational chemistry;
* Describe the value of density functional techniques in modern computational chemistry of materials.

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. Describe recent developments for modelling interfaces and density functional methods.
Further information on programme availabilityProgramme availability:

CH40039 is Optional on the following programmes:

Department of Chemistry
  • USCH-AAM03 : MChem(Hons) Chemistry with Study year abroad (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-AKM02 : MChem(Hons) Chemistry 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)
Department of Mathematical Sciences