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CH20023: Computational chemistry laboratory

Follow this link for further information on academic years Academic Year: 2018/9
Further information on owning departmentsOwning Department/School: Department of Chemistry
Further information on credits Credits: 3      [equivalent to 6 CATS credits]
Further information on notional study hours Notional Study Hours: 60
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 99%)
  • Practical Attendance (PR 1% - Qualifying Mark: 100)
Further information on supplementary assessment Supplementary Assessment:
Like-for-like reassessment (where allowed by programme regulations)
Further information on requisites Requisites:
Further information on descriptions 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
Further information on programme availabilityProgramme 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: