Department of Chemistry, Unit Catalogue 2008/09 |
CH40039 Computational chemistry |
| Credits: 3 |
| Level: Masters |
| Semester: 2 |
| Assessment: EX100 |
| Requisites: |
| In taking this unit you cannot take CH30039 |
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Aims & Learning Objectives: 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. 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. Content: 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. |