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CH30240: Practical computational chemistry for management students

[Page last updated: 05 August 2021]

Academic Year: 2021/2
Owning Department/School: Department of Chemistry
Credits: 3 [equivalent to 6 CATS credits]
Notional Study Hours: 60
Level: Honours (FHEQ level 6)
Semester 2
Assessment Summary: PR 100%
Assessment Detail:
  • Practical (PR 99%)
  • Practical Attendance (PR 1%)
Supplementary Assessment:
Like-for-like reassessment (where allowed by programme regulations)
Requisites: Before taking this module you must take CH10009
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, critically discuss the results in context.
* Apply and 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. Using a software package molecular mechanics of six-numbered rings and molecular orbital calculations will be investigated. Specifically, qualitative MO theory and molecular vibrations; conjugation and colour; bonding in nickel complexes.

Programme availability:

CH30240 is Compulsory on the following programmes:

Department of Chemistry
  • USCH-AFM07 : MSci(Hons) Chemistry with Management (Year 3)
  • USCH-AKM07 : MSci(Hons) Chemistry with Management with Industrial Placement (Year 4)


  • This unit catalogue is applicable for the 2021/22 academic year only. Students continuing their studies into 2022/23 and beyond should not assume that this unit will be available in future years in the format displayed here for 2021/22.
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