CH3406: Molecular Modelling
School | Cardiff School of Chemistry |
Department Code | CHEMY |
Module Code | CH3406 |
External Subject Code | 101050 |
Number of Credits | 10 |
Level | L7 |
Language of Delivery | English |
Module Leader | Dr James Platts |
Semester | Autumn Semester |
Academic Year | 2013/4 |
Outline Description of Module
This module consists of introductory hands-on assignments, complemented by short lecture courses, that expose students to the range of computational methods that can be applied to diverse chemical problems, from the structure and property of molecules to chemical thermodynamics, kinetics and reactivity. Methods for describing molecules, ranging from quantum chemical and molecular orbital methods for relatively small molecules to atomistic simulation of larger, more complex systems will be discussed. Throughout, the ability to extract chemically relevant properties from molecular modelling experiments will be a major focus.
On completion of the module a student should be able to
Knowledge
- Appreciate the range of modelling methods available to tackle chemical problems.
- Know the steps required to set up and implement such methods within commonly used software packages.
- Identify the key results obtained from calculations, and interpret these with regard to the physics/chemistry of the problem.
Understanding
- Realise the strengths and limitations of various modelling methods for tackling chemical problems.
- Understand the scope of particular methods, appreciate the errors involved and how to estimate and control such errors
- Appreciate the trade-off between accuracy and computational resources.
How the module will be delivered
This module consists of two distinct blocks, each covering a different aspect of molecular modelling. A series of lectures will introduce the methods that can be used to tackle certain classes of problem, their theoretical background and any strengths or weaknesses associated with them. These will be followed by a more practical element, in which such methods are applied to a chemical problem.
Skills that will be practised and developed
Ability to set up and run computational simulations using a wide range of methods and software packages, and to extract chemically relevant information from the results.
How the module will be assessed
The module will be assessed by a combination of coursework (70%) and written examination (30%). Coursework will be broken down into 4 short, problem-based pieces of work (5% each) and 2 longer, practical-based pieces of work (25% each).
Assessment Breakdown
Type | % | Title | Duration(hrs) |
---|---|---|---|
Practical-Based Assessment | 50 | Workshops | N/A |
Exam - Autumn Semester | 30 | Molecular Modelling | 2 |
Written Assessment | 20 | Problem-Based Assignments | N/A |
Syllabus content
A selection of applications across the spectrum of molecular modelling techniques, including the structure and properties of molecules and their potential energy surfaces, chemical energetics and thermodynamics, chemical reactivity and kinetics.
Essential Reading and Resource List
Molecular Modelling, Principles and Applications, Andrew Leach.
Introduction to Computational Chemistry, Frank Jensen.
Essentials of Computational Chemistry, Christopher J. Cramer.