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CH20023: Computational chemistry laboratory

[Page last updated: 21 April 2022]

Academic Year: 2022/3
Owning Department/School: Department of Chemistry
Credits: 3 [equivalent to 6 CATS credits]
Notional Study Hours: 60
Level: Intermediate (FHEQ level 5)
Period:
Academic Year
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:
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.

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.

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.

Programme 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-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)

Notes:

  • This unit catalogue is applicable for the 2022/23 academic year only. Students continuing their studies into 2023/24 and beyond should not assume that this unit will be available in future years in the format displayed here for 2022/23.
  • 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.
  • Find out more about these and other important University terms and conditions here.