- Academic Registry
Course & Unit Catalogues


CH22013: Computational chemistry

[Page last updated: 14 August 2024]

Academic Year: 2024/25
Owning Department/School: Department of Chemistry
Credits: 5 [equivalent to 10 CATS credits]
Notional Study Hours: 100
Level: Intermediate (FHEQ level 5)
Period:
Semester 2
Assessment Summary: CWSI 40%, EXCB 60%
Assessment Detail:
  • Coursework solving computational problems (CWSI 40%)
  • Exam (EXCB 60%)
Supplementary Assessment:
Like-for-like reassessment (where allowed by programme regulations)
Requisites: Before taking this module you must ( take CH12002 AND take CH12005 )
Learning Outcomes: Explain the theoretical basis, approximations, and practical considerations for a range of electronic structure methods, and how these can be used to calculate molecular properties of interest. Discuss the advantages and disadvantages of popular computational methods in chemical problem solving in bridging theory and experimental practice.


Synopsis: This unit will build upon the Year 1 Fundamentals of Chemistry and Year 1 laboratory units, expanding your knowledge of quantum theory and molecular modelling. The unit will also introduce the concepts of basis sets (and effective core potentials), computer aided design and potential energy surfaces (including the use of frequencies and transition state theory). The unit will illustrate the application of computational chemistry to a wide variety of areas, including drug discovery.

Content: The unit will contain the following topics: Electronic structure theory: the Molecular Hamiltonian, Born-Oppenheimer Approximation, Variation method, Self-Consistent Field approach. Semi Empirical methods: approximations and popular variations. Hartree Fock theory Density Functional Theory Potential energy surfaces: The relationship between energy and force, geometry optimisation, vibrations. Molecular dynamics: Principles and practical use. Monte Carlo simulation: Principles and examples. QM/MM: Recap of Molecular Mechanics, setting boundaries, applications. Computer Aided Design - ligand-based drug design, protein crystallography, docking and virtual screening.

Course availability:

CH22013 is Compulsory on the following courses:

Department of Chemistry

Notes:

  • This unit catalogue is applicable for the 2024/25 academic year only. Students continuing their studies into 2025/26 and beyond should not assume that this unit will be available in future years in the format displayed here for 2024/25.
  • Courses 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.