David is currently working on applying computational techniques to modelling the hydrothermal synthesis of minerals with Professor CRA Catlow (The Royal Institution) and Professor G.D. Price (UCL) at the Royal Institution of Great Britain. 

Jas completed her M.Sc. in Chemical Research in 1996. Her thesis, entitled "Stacking interactions in the intercalation of the anti-tumour agent aclacinomycin", describes the use of accurate computational methods (for the first time) to better understand the mode of action of an experimentally used and potent anti-tumor agent. The study involved verifying experimental observations, also undertaken at UCL medicinal chemistry with Dr A Tabor, and predicting electrostatic favourability of intercalation. 

Jas is currently in employment with Biofocus plc Sittingbourne Research Centre in Kent, a Pharmaceutical Contract Research Organisation in Combinatorial and Computational Chemistry, as a modeller and computational chemist. 

(1) Development of accurate and physically realistic intermolecular potential functions. We are seeking to develop intermolecular potential functions, based on monomer properties, which will allow the intermolecular interaction energies to be calculated with an accuracy effectively equivalent to that of ab initio calculations. The potentials will be partitioned into 

(a) Electrostatic energy, based on distributed multipole analysis (DMA), and therefore incorporating atom-atom anisotropy. 

(b) Exchange-repulsion (i.e., the short range repulsive force arising from the Pauli exclusion principle). The functional form will be exponential. We may need to incorporate anisotropy into this term. 

(c) Dispersion (i.e., the universal attractive force arising from electron correlation). The representation of this is based on the leading term in R**-6. We hope to calculate the atom-atom co-efficients of this term (C6) from integrals of distributed polarizabilities at imaginary frequencies. 

(2) Prediction of crystal structures for small organic molecules. We use a DMA-based potential to calculate accurate lattice energies for putative crystal structures, which can be minimised using the program DMAREL. The total energy is approximated by the sum of the ab initio monomer energy and the lattice energy. Of particular interest is the problem of polymorphism, where a molecule is able to crystallise in a plurality of different forms. 

She is now a Royal Society Research Fellow in the Chemistry department at UCL.

• Investigation of the interaction of biomolecules with water using ab initio techniques Modification of an existing Diffusion Monte Carlo program [D.M. Benoit], to allow for the use of anisotropic potentials in the DMC simulations Construction of an anisotropic potential for uracil-water.Use of this potential in DMC calculations to obtain vibrationally averaged structures and interaction energies.

- the development of accurate intermolecular potentials and

- the investigation of additional factors to lattice energy

for crystal structure prediction.

This work was done in collaboration with the Cambridge Crystallographic Data Centre (CCDC).

The development of new models for intermolecular repulsion using non-empirical method, and their application to van der Waals complexes and crystals of organic molecules. Simulations of these studies are performed using Diffusion Monte Carlo (DMC) and lattice energy minimisation (DMAREL), and used for validation of model potentials.

using and developing accurate model potentials to calculate the mechanical and thermodynamic properties of molecular organic crystals from 2nd derivatives of energy.