These introductory lectures give an overview of how computational modelling may be used to tackle chemical problems. Supporting information and lecture slides may be found on the University of Nottingham moodle pages (UoN login required).

This course gives a thorough grounding in experimental and computational aspects of chemical bonding and reactivity.

Supporting information and lecture slides may be found on the University of Nottingham moodle pages (UoN login required).

This course overviews and introduces key skills for the use of computers for chemical research. This includes the use of Linux based operating systems, scripting languages (bash and python), programs for molecular simulations and the use of high performance computing facilities. Supporting information and lecture slides may be found on the University of Nottingham moodle pages (UoN login required).

This postgraduate course introduces the basics of the python programming language including: syntax, objects, loops, functions, numpy and scipy, symbolic computing by sympy, and matplotlib Supporting information, code examples and lecture slides may be found here (accessible from UoN IPs only).

Supporting material for a masters level course I previously taught entitled "Introduction to Molecular Quantum Mechanics" at the University of Oslo is given below.

This course provides an introduction to molecular quantum mechanics. The course introduces the foundations of quantum mechanics and examines a number of exactly soluble problems including the particle in a box, harmonic oscillator, particle on a ring, particle on a sphere and the hydrogenic atoms. The course then proceeds to give an outline of angular momentum and group theory before introducing the approximations necessary to tackle modern-day molecular electronic structure problems. The final part of the course introduces Hartree-Fock theory and gives a brief outline of the correlated methods CI, MP2, MCSCF, MRCI and CC. Density functional theory (DFT) is then introduced as a computationally attractive alternative to these wavefunction based methods.

The recommended text for this course is:

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Below are links to some electronic materials supporting this course. To view these download the Wolfram CDF player for free here.

To download the files please click on the links below:

Particle in a Box

Particle in a 2D Well

Harmonic Oscillator

Spherical Harmonics

Atomic Orbitals

Alternatively the interactive web versions will appear below

var cdf = new cdfplugin(); cdf.embed('../resources/Teaching/pinbox_web.cdf', width="800", height="800");

var cdf = new cdfplugin(); cdf.embed('../resources/Teaching/pinbox2D_web.cdf', width="800", height="1300");

var cdf = new cdfplugin(); cdf.embed('../resources/Teaching/harmonic_osc_web.cdf', width="800", height="800");

var cdf = new cdfplugin(); cdf.embed('../resources/Teaching/thesphericalharmonics_web.cdf', width="800", height="700");

var cdf = new cdfplugin(); cdf.embed('../resources/Teaching/orbitals_web.cdf', width="800", height="700");