Prof Paul Popelier

Quantum Chemistry / ab initio / Electron density / Quantum Chemical Topology / Atoms-in Molecules / Force field design / multipole moments / Molecular Simulation / bio-isosterism / drug design/ docking / ionic liquids / anti-oxidants / chemical bonding / computer programming / finite elements / integration / visualisation / chemical concepts / QSAR / QSPR / DNA base pairs / peptides / solvation / energy partitioning / neural networks / genetic programming / polarization / electron pair localisation

Licentiaat in Chem., PhD in Structural Chem. (Univ. of Antwerpen, Belgium), Postdoctoral Fellowship (McMaster Univ., Canada), HCM Fellow (Univ.of Cambridge), DSc (UMIST), FRSC

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).

AIM is the common theme that links the activities in our lab. Seen in the wider context of what we call “Quantum Chemical Topology” (QCT) we investigate a variety of themes summarised in the picture below.

QCT functions as a way to detect and exploit transferability of atomic properties in order to predict properties of large systems. This is a long term project that aims at generating a generic tool to design a novel type of force field, which is fully multipolar. We also use machine learning to model polarisation.

More information can be found on the webpage of the Manchester Interdiscplinary Biocenter, where we are currently housed.
http://www.mib.ac.uk/aboutus/people/details.aspx?val=4

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 paul.popelier@manchester.ac.uk.

1. "An Ab Initio Study of Crystal Field Effects. Part 2 : Solid-State and Gas-Phase Geometry of Acetamide", P. Popelier, A. Lenstra, C. Van Alsenoy, H.Geise, J.Amer.Chem Soc.,111, 5658-5660 (1989).
2. "Characterization of C-H-O Hydrogen Bonds based on the Charge Density", U.Koch and P.Popelier, J. Phys. Chem., 99, 9747-9754 (1995).
3. "A method to integrate an atom in a molecule without explicit representation of the interatomic surface." P.L.A. Popelier, Comp. Phys. Comm., 108, 180-190 (1998).
4. "The Elusive Atomic Rationale for DNA Base Pair Stability", P.L.A.Popelier and L.Joubert, J.Am.Chem.Soc.,124, 8725-8729 (2002).
5. "Atomic Properties of selected Biomolecules. Quantum Topological Atom Types of Carbon in natural Amino Acids and derived Molecules.", P.L.A.Popelier and F.M.Aicken, J.Amer.Chem.Soc., 125, 1284-1292 (2003).
6. "Quantum Chemical Topology: on Bonds and Potentials", P.Popelier, in "Intermolecular Forces and Clusters", Ed. D.J.Wales, Structure and Bonding, Springer-Verlag, 115, 1-56 (2005).
7. "A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions," M. Rafat and P.L.A. Popelier, J.Chem.Phys., 124, 144102-1-7 (2006).
8. "Atom–Atom partitioning of total (super)molecular Energy: the hidden terms of classical force fields", M.Rafat and P.L.A. Popelier, 28, 292-301 (2007).
9. "Topological atom-atom partitioning of molecular exchange energy and its multipolar convergence."  M.Rafat and P.L.A.Popelier, in "Quantum Theory of Atoms in Molecules." Eds. C.F.Matta and R.J.Boyd, Chapter 5, pp. 121-140, Wiley-VCH, Weinheim, Germany (2007).
10. "Preface", P.L.A.Popelier, Faraday Discussions, 135, 1-3 (2007).
11. "Long range behaviour of high-rank topological multipole moments", M. Rafat and P.L.A. Popelier, J.Comp.Chem., 28, 832-838 (2007).

Books

1. "Atoms in Molecules. An Introduction", P.L.A. Popelier, Pearson Education, Harlow, 2000.
2. "Chemical Bonding and Molecular Geometry from Lewis to Electron Densities ", R.J. Gillespie and P.L.A. Popelier, Oxford Univ. Press, New York, 2001.