CH20023: Computational chemistry laboratory
[Page last updated: 15 October 2020]
Academic Year: | 2020/1 |
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
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Assessment Summary: | PR 100% |
Assessment Detail: |
- Practical (PR 99%)
- Practical Attendance (PR 1% - Qualifying Mark: 100)
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Supplementary Assessment: |
- Like-for-like reassessment (where allowed by programme regulations)
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Requisites: |
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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. |
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-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)
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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.
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