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CH20023: Computational chemistry laboratory

Follow this link for further information on academic years Academic Year: 2014/5
Further information on owning departmentsOwning Department/School: Department of Chemistry
Further information on credits Credits: 3
Further information on unit levels Level: Intermediate (FHEQ level 5)
Further information on teaching periods Period: Semester 1
Semester 2
Further information on unit assessment Assessment Summary: PR 100%
Further information on unit assessment Assessment Detail:
  • Practical (PR 100%)
Further information on supplementary assessment Supplementary Assessment: Like-for-like reassessment (where allowed by programme regulations)
Further information on requisites Requisites: While taking this unit you must take CH20020 and take CH20021 and take CH20022
Further information on descriptions Description: Aims & Learning Objectives:
The principal aims of this practical introduction to the use of computational packages for molecular modelling as tools for the solution of chemical problems are to:
* provide an introductory experience in computational chemistry;
* introduce a range of techniques in molecular modelling and chemical IT;
* consolidate knowledge from lectures by hands-on visualisation and calculation;
* improve interpretive skills and report writing;
* enhance time management skills.
After studying this unit, students should be able to:
* build and manipulate computational molecular models to assist interpretation of chemical structue, bonding and properties;
* use computer packages to perform calculations to optimise molecular geometry, determine atomic charges and electrostatic potentials, display molecular orbitals and normal modes of vibration;
* use software packages to draw simple chemical structures and to access a chemical database.

Content:
The exercises in this Unit complement the material presented during other parts of the chemistry programme.
* Molecular mechanics with SPARTAN: conformations of six-membered rings and peptides.
* Molecular orbital calculations with SPARTAN: qualitative MO theory and molecular vibrations; conjugation and colour; bonding in nickel complexes.
* Molecular dynamics with DEMOCRITUS.
* Introduction to Beilstein and Gmelin electronic databases.
Further information on programme availabilityProgramme availability:

CH20023 is a Designated Essential Unit on the following programmes:

Department of Chemistry

CH20023 is Optional (DEU) on the following programmes:

Department of Chemistry
  • USCH-AFB01 : BSc(Hons) Chemistry (Year 2)
  • USCH-AAB02 : BSc(Hons) Chemistry with Study year abroad (Year 2)
  • USCH-AFM02 : MChem(Hons) Chemistry (Year 2)
  • USCH-AAM03 : MChem(Hons) Chemistry with Study year abroad (Year 2)
  • USCH-AFB07 : BSc(Hons) Chemistry for Drug Discovery (Year 2)
  • USCH-AAB08 : BSc(Hons) Chemistry for Drug Discovery with Study year abroad (Year 2)
  • USCH-AFM05 : MChem(Hons) Chemistry for Drug Discovery (Year 2)
  • USCH-AAM06 : MChem(Hons) Chemistry for Drug Discovery with Study year abroad (Year 2)
  • USCH-AKB08 : BSc(Hons) Chemistry for Drug Discovery with Industrial Placement (Year 2)
  • USCH-AKM03 : MChem(Hons) Chemistry for Drug Discovery with Industrial Placement (Year 2)
  • USCH-AKB02 : BSc(Hons) Chemistry with Industrial Placement (Year 2)
  • USCH-AKM02 : MChem(Hons) Chemistry with Industrial Placement (Year 2)

Notes:
* This unit catalogue is applicable for the 2014/15 academic year only. Students continuing their studies into 2015/16 and beyond should not assume that this unit will be available in future years in the format displayed here for 2014/15.
* 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.