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CH30240: Practical computational chemistry for management students

[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: Honours (FHEQ level 6)
Further information on teaching periods Period:
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%)
Further information on supplementary assessment Supplementary Assessment:
Like-for-like reassessment (where allowed by programme regulations)
Further information on requisites Requisites: Before taking this module you must take CH10009
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, 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.
Further information on programme availabilityProgramme 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)

Notes:

  • This unit catalogue is applicable for the 2020/21 academic year only. Students continuing their studies into 2021/22 and beyond should not assume that this unit will be available in future years in the format displayed here for 2020/21.
  • 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.