- Department: Chemistry
- Module co-ordinator: Dr. Martin Bates
- Credit value: 10 credits
- Credit level: M
- Academic year of delivery: 2022-23
- See module specification for other years: 2021-22
Occurrence | Teaching period |
---|---|
A | Spring Term 2022-23 to Summer Term 2022-23 |
This module provides an introduction to three popular theoretical and computational methods for studying the structure of chemical systems. Applications covering topics in solvation, structure of liquids, and quantum chemistry will be used to obtain information about individual molecules (molecular orbitals, molecular geometries, transition states) through to the structure of pure liquids and then onto mixed (solute-solvent) systems. Such theoretical and computational work has become an essential part of academic and industrial research, underpinning many practical studies to both explain results obtained in the lab, as well as to make predictions to be verified by further experiments.
Students will gain an overview of:
Quantum Chemical calculations (PBK, 6 lectures, 1x2hr workshop)
- Introduction to electronic structure theory
- Hartree-Fock approach
- Density Functional theory
- Applications using Gaussian
Solubility and Solvent Design (SS, flipped course,4-hour online resources, two 1-hour support sessions)
- Statistical thermodynamics of liquids and solutions
- Molecular basis of solvation
- Solubility in solvent mixtures
- Industrial applications (biological, pharmaceutical, green, materials, food)
Computer simulation of molecular systems (MAB, 6 lectures, 1x2h workshop)
- Building models for molecules using a classical approach
- Monte Carlo simulation
- Molecular dynamics simulation
- Structure and dynamics of disordered and ordered liquids
- Chemical examples
Task | Length | % of module mark |
---|---|---|
Online Exam -less than 24hrs (Centrally scheduled) Online assessment : Chemical Theory & Computation (PBK) |
2.5 hours | 30 |
Online Exam -less than 24hrs (Centrally scheduled) Online exam : Chemical Theory & Computation online exam |
4.25 hours | 70 |
None
Exam: (online, 4.25 hr) 2 compulsory 20 mark questions, on material drawn from the courses by SS and MAB
Assessed workshop: (online, 2.5 hr), on material drawn from the course by PBK.
Task | Length | % of module mark |
---|---|---|
Online Exam -less than 24hrs (Centrally scheduled) Online assessment : Chemical Theory & Computation (PBK) |
2.5 hours | 30 |
Online Exam -less than 24hrs (Centrally scheduled) Online exam : Chemical Theory & Computation online exam |
4.25 hours | 70 |
Workshops (formative): Oral feedback given during the workshops.
Workshop (assessed): general feedback via VLE. Marks via email.
Exam results with per-question breakdown are returned to the students via supervisors within 5 weeks (as per special approval by the University Teaching Committee). Outline answers are made available via the Chemistry web pages when the students receive their marks, so that they can assess their own detailed progress/achievement. The examiners’ reports for each question are made available to the students via the Chemistry web pages.
Computational Chemistry (Oxford Chemistry Primers)
This is a research-led course so up-to-date scientific publications will form some of the reading.