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CH40039: Computational chemistry

Follow this link for further information on academic years Academic Year: 2013/4
Further information on owning departmentsOwning Department/School: Department of Chemistry
Further information on credits Credits: 3
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: 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 unit you cannot take CH30039
Further information on descriptions 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.

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
  • RSCH-AFM03 : Integrated PhD Chemistry (Full-time) - Year 1
  • 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
  • TSCH-AFM01 : MRes Chemistry (Full-time) - Year 1
  • 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
Department of Mathematical Sciences
  • TSMA-AFM08 : MSc Modern Applications of Mathematics (Full-time) - Year 1
  • TSMA-AWM14 : MSc Modern Applications of Mathematics ) - Year 1
  • TSMA-AFL02 : PG Dip Modern Applications of Mathematics (Full-time) - Year 1

* This unit catalogue is applicable for the 2013/4 academic year only. Students continuing their studies into 2014/15 and beyond should not assume that this unit will be available in future years in the format displayed here for 2013/14.
* Programmes and units are subject to change at any time, in accordance with normal University procedures.
* Availability of units will be subject to constraints such as staff availability, minimum and maximum group sizes, and timetabling factors as well as a student's ability to meet any pre-requisite rules.