An important goal of computational chemistry is obtaining accurate solutions of the Schrödinger equation for molecular systems. Much effort has been devoted to the efficient computation of energy and its derivatives with respect to nuclear displacement. The other part of the solution of the Schrödinger equation is the wave function. From it one can obtain the electron density, which is a key observable. The electron density has an interesting topology, which has been studied in detail by a modern theory called "Atoms in Molecules"(AIM). This theory, due to the work of the Bader group, is rooted in quantum mechanics. AIM can be regarded as a generalization of quantum mechanics to subspaces, that is, atoms. More than a hundred laboratories worldwide use AIM to obtain rigorous chemical insight from modern wave functions. These areas include high-resolution X-ray crystallography, biochemistry, mineralogy, transition metal chemistry, physical organic chemistry, drug design, molecular dynamics and others. AIM uses the language of dynamical systems (e.g. critical points, gradient vector field, manifold) to describe the topology of the electron density and its Laplacian. This point of view can be transferred to other functions such as the Electron Localisation Function (ELF).
The name "Quantum Chemical Topology (QCT)" characterizes better the core of AIM theory, recent developments in both our own and other labs, and future realizations.
We investigate a variety of themes summarised in the picture below.
More information can be found on the webpage of the Manchester Interdiscplinary Biocenter, where we are currently housed.
The in-house computer program MORPHY has been released to 65 laboratories in 22 countries world-wide. An pdf file with more information on "AIM" or "Molecular Atoms" is available. This is a 33 page document describing some basics concepts of the theory and some early applications.
If you are interested in reprints from our group or in collaborating with us or working in our group, please contact Paul Popelier at firstname.lastname@example.org.
Some general information for final year project students:
Welcome to our web pages! Please have a look at the image gallery and group pictures etc. but read this first.
The Edge of Chemistry
The information you find on our web pages is detailed and probably appears specialised. This is because the info is addressed to an audience of experienced researchers. Also, research is inevitably specialised since the edge of chemistry is a challenging place! In order to work at that edge one needs to be equipped with detailed information in order to map and conquer the uncharted land behind the edge. Dont worry about the details for now. Dont worry about the inevitable specialisation: this is true for any chemistry subfield that you may eventually work in. You are young and you learn fast. Just think of how exciting it is to embark on a project that is really at the boundaries of Knowledge.
Computational and theoretical chemistry has the highest citation impact of all branches in the chemical literature. This means that this field is very important to the whole of chemistry. Computational chemistry is now a most valuable tool, complementary to NMR, IR and X-ray crystallography, and pervading all areas of chemistry. It makes independent predictions and offers insight where experiment is ambiguous, impossible, fraught with hazard or just too expensive. With ever increasing computing power computational chemistry strengthens its impact and faces a bright future.
Students often ask me if the projects I offer are not too mathematical. The short answer is that they are not but that they can be if you want. We cater for all interests and capabilities. The same is true for computer programming. It is exciting if you can do it and want to do it but it is not a condition or even a prerequisite.
Feel free to E-mail and/or come and see me in my office if you like to know more.