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CH20023: Computational chemistry laboratory

Academic Year: 2018/9
Owning Department/School: Department of Chemistry
Credits: 3      [equivalent to 6 CATS credits]
Notional Study Hours: 60
Level: Intermediate (FHEQ level 5)
Period:
Semester 1
Semester 2
Assessment Summary: PR 100%
Assessment Detail:
  • Practical (PR 99%)
  • Practical Attendance (PR 1% - Qualifying Mark: 100)
Supplementary Assessment:
Like-for-like reassessment (where allowed by programme regulations)
Requisites:
Description: Aims:
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.

Learning Outcomes:
After studying this Unit, students should be able to:
* Build and manipulate computational molecular models to assist interpretation of chemical structure, 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

Skills:
Practical skills (F, T, A), report writing (F, A), data analysis (F, A).

Content:
The exercises in this unit complement the material presented within the other parts of the chemistry programme. Molecular mechanics with SPARTAN: conformations of six-numbered 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. 		While taking this module you must take CH20020 AND take CH20021 AND take CH20022
Programme availability:

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-AFB07 : BSc(Hons) Chemistry for Drug Discovery (Year 2)
  • USCH-AAB08 : BSc(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-AKB02 : BSc(Hons) Chemistry with Industrial Placement (Year 2)
  • USCH-AFB03 : BSc(Hons) Chemistry with Management (Year 2)
  • USCH-AAB04 : BSc(Hons) Chemistry with Management with Study year abroad (Year 2)
  • USCH-AKB04 : BSc(Hons) Chemistry with Management with Industrial Placement (Year 2)
  • USCH-AFM02 : MChem(Hons) Chemistry (Year 2)
  • USCH-AAM03 : MChem(Hons) Chemistry 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-AKM03 : MChem(Hons) Chemistry for Drug Discovery with Industrial Placement (Year 2)
  • USCH-AKM02 : MChem(Hons) Chemistry with Industrial Placement (Year 2)
  • USCH-AKM07 : MSci(Hons) Chemistry with Management with Industrial Placement (Year 2)

Notes:

  • This unit catalogue is applicable for the 2018/19 academic year only. Students continuing their studies into 2019/20 and beyond should not assume that this unit will be available in future years in the format displayed here for 2018/19.
  • Programmes and units are subject to change 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.
  • Undergraduates: .
  • Postgraduates: .