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CH20023: Computational chemistry laboratory

[Page last updated: 15 October 2020]

Follow this link for further information on academic years Academic Year: 2020/1
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:
Academic Year
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:
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.
* Build on Python skills developed during Year 1.
* 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 Python, implemented in Jupyter notebooks, for data analysis and modelling.

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. Use of Python to write functions that can be combined into simulation models; molecular mechanics calculations to assess conformational flexibility; molecular orbital calculations to optimise molecular geometries, calculate normal modes of vibration and determine atomic charges and electrostatic potentials.
Further information on programme availabilityProgramme availability:

CH20023 is a Designated Essential Unit 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: