Chemical Theory and Computation 

(previously Modelling Chemical Systems)

This course provides an insight into three areas of modern theoretical chemistry that underpin current research in theoretical and computational chemistry in both academia and industry; solubility and solvent design from the molecular perspective, simulation techniques to study phase structure in simple and complex (ordered) liquids, and quantum chemical calculations of molecules. The fundamental physical chemistry behind these three distinct approaches will be covered, illustrated with many examples from industrial and academic research across different areas of chemistry. 

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

Learning objectives

  • statistical thermodynamics of liquids and solutions and an understanding the molecular basis of solvation.
  • static and dynamic simulation techniques used to investigate the structure of liquids.
  • electronic structure calculation methods, including the Hartree Fock approach, post Hartree Fock methods, density functional theory and ab initio methods.

Solubility and Solvent Design

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

Monte Carlo simulation. Molecular dynamics simulation. Structure and dynamics of disordered and ordered liquids. Chemical examples.    

Quantum Chemical Calculations

Introduction to electronic structure theory. Hartree-Fock approach. Density Functional theory. Applications using Gaussian.

Prerequisites

Chemistry Core Modules 1-4