- Student Records
Programme & Unit Catalogues

Department of Chemistry, Unit Catalogue 2011/12


CH40039: Computational chemistry

Click here for further information Credits: 3
Click here for further information Level: Masters UG & PG (FHEQ level 7)
Click here for further information Period: Semester 2
Click here for further information Assessment: EX 100%
Click here for further information Supplementary Assessment: Like-for-like reassessment (where allowed by programme regulations)
Click here for further information Requisites: In taking this unit you cannot take CH30039
Click here for further information Description: 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.
Click here for further informationProgramme availability:

CH40039 is Optional on the following programmes:

Department of Chemistry
  • USCH-AKM03 : MChem (hons) Chemistry for Drug Discovery with Industrial Training (Full-time with Thick Sandwich Placement) - Year 4
  • USCH-AAM06 : MChem (hons) Chemistry for Drug Discovery with Study Year Abroad (Full-time with Study Year Abroad) - Year 4
  • USCH-AKM02 : MChem (hons) Chemistry with Industrial Training (Full-time with Thick Sandwich Placement) - Year 4
  • USCH-AAM03 : MChem (hons) Chemistry with Study Year Abroad (Full-time with Study Year Abroad) - Year 4
  • USCH-AFM07 : MSci (hons) Chemistry with Management (Full-time) - Year 4
  • USCH-AKM07 : MSci (hons) Chemistry with Management with Industrial Training (Full-time with Thick Sandwich Placement) - Year 5
  • TSCH-AFM01 : MRes Chemistry (Full-time) - Year 1
Programmes in Natural Sciences
  • UXXX-AFM01 : MSci (hons) Natural Sciences (Full-time) - Year 4
Department of Mathematical Sciences
  • TSMA-AFM08 : MSc Modern Applications of Mathematics (Full-time) - Year 1
  • TSMA-AFL02 : PG Dip Modern Applications of Mathematics (Full-time) - Year 1

NB. Programmes and units are subject to change at any time, in accordance with normal University procedures.