This module exposes 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.

Knowledge

• Appreciate the range of modelling methods available to tackle chemical problems.
• Know the fundamentals of theories underpinning such methods.
• 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.

This module consists of five distinct blocks, each covering a different aspect of molecular modelling, delivered through four hours of lectures, and supplemented by class tutorials

Ability to analyse and critically assess various approaches to computational simulation of chemical systems.

The module will be assessed by a combination of coursework (20%) and written examination (80%). Coursework will be broken down into 5 short, problem-based pieces of work (4% each) covering each of the five topics.

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.

Molecular Electronic Structure

Correlated wavefunction and density-functional methods; electromagnetic properties; excited states; intermolecular interactions

Model Force Fields

Parameterised forms for bonded interactions; functional forms and methods for parameterisation; specifics for non-bonded interactions: charges, multipoles, Leonard-Jones & Buckingham potentials; application to organic and inorganic systems

Electronic Structure for Catalysis Applications

Hartree-Fock and Density-Functional theories for periodic solids; molecular and dissociative adsorption

Statistical Mechanics and the Monte Carlo Method

The partition function and polymer conformations; classical partition functions; Monte Carlo method; radial distribution functions; thermodynamics of ensembles

Molecular Dynamics

Fundamentals of MD; Born-Oppenheimer, Ehrenfest and Car-Parrinello dynamics; time propagation algorithms; periodic boundary conditions; examples of applications

Molecular Modelling, Principles and Applications, Andrew Leach.

Introduction to Computational Chemistry, Frank Jensen.

Essentials of Computational Chemistry, Christopher J. Cramer.

Please see Essential Reading List.