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CH20023: Computational chemistry laboratory

Follow this link for further information on academic years Academic Year: 2012/3
Follow this link for further information on owning departmentsOwning Department/School: Department of Chemistry
Follow this link for further information on credits Credits: 3
Follow this link for further information on unit levels Level: Intermediate (FHEQ level 5)
Follow this link for further information on period slots Period: Semester 1
Semester 2
Follow this link for further information on unit assessment Assessment: PR 100%
Follow this link for further information on supplementary assessment Supplementary Assessment: Like-for-like reassessment (where allowed by programme regulations)
Follow this link for further information on unit rules Requisites: While taking this unit you must take CH20020 and take CH20021 and take CH20022
Follow this link for further information on unit content 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.
Follow this link for further information on programme availabilityProgramme availability:

CH20023 is a Designated Essential Unit on the following programmes:

Department of Chemistry
  • USCH-AFB07 : BSc (hons) Chemistry for Drug Discovery (Full-time) - Year 2
  • USCH-AKB08 : BSc (hons) Chemistry for Drug Discovery with Industrial Training (Full-time with Thick Sandwich Placement) - Year 2
  • USCH-AAB08 : BSc (hons) Chemistry for Drug Discovery with Study Year abroad (Full-time with Study Year Abroad) - Year 2
  • USCH-AFB09 : BSc (hons) Chemistry with Education (Full-time) - Year 2
  • USCH-AFM05 : MChem (hons) Chemistry for Drug Discovery (Full-time) - Year 2
  • USCH-AKM03 : MChem (hons) Chemistry for Drug Discovery with Industrial Training (Full-time with Thick Sandwich Placement) - Year 2
  • USCH-AAM06 : MChem (hons) Chemistry for Drug Discovery with Study Year Abroad (Full-time with Study Year Abroad) - Year 2

CH20023 is Optional (DEU) on the following programmes:

Department of Chemistry
  • USCH-AFB01 : BSc (hons) Chemistry (Full-time) - Year 2
  • USCH-AKB02 : BSc (hons) Chemistry with Industrial Training (Full-time with Thick Sandwich Placement) - Year 2
  • USCH-AAB02 : BSc (hons) Chemistry with Study Year abroad (Full-time with Study Year Abroad) - Year 2
  • USCH-AFM02 : MChem (hons) Chemistry (Full-time) - Year 2
  • USCH-AKM02 : MChem (hons) Chemistry with Industrial Training (Full-time with Thick Sandwich Placement) - Year 2
  • USCH-AAM03 : MChem (hons) Chemistry with Study Year Abroad (Full-time with Study Year Abroad) - Year 2

Notes:
* This unit catalogue is applicable for the 2012/13 academic year only. Students continuing their studies into 2013/14 and beyond should not assume that this unit will be available in future years in the format displayed here for 2012/13.
* 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.