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.


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