(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
Statistical thermodynamics of liquids and solutions. Molecular basis of solvation. Solubility in solvent mixtures. Industrial applications (biological, pharmaceutical, green, materials, food.
Monte Carlo simulation. Molecular dynamics simulation. Structure and dynamics of disordered and ordered liquids. Chemical examples.
Introduction to electronic structure theory. Hartree-Fock approach. Density Functional theory. Applications using Gaussian.
Chemistry Core Modules 1-4