Details of Grant 

EPSRC Reference:	GR/M18119/01
Title:	RIGOROUS CHEMICAL INTERPRETATION OF ATOMIC CONTRIBUTIONS IN ACCURATE INTERMOLECULAR POTENTIALS
Principal Investigator:	Popelier, Professor P
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Department:	Chemistry
Organisation:	UMIST
Scheme:	Standard Research (Pre-FEC)
Starts:	04 December 1998	Ends:	03 June 2002	Value (£):	128,287
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EPSRC Industrial Sector Classifications:	No relevance to Underpinning Sectors
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Summary on Grant Application Form
Two theories that have matured independently over the last two decades will be combined and give rise to a novel computational scheme expected to have superior modelling capabilities and interpretative power. One theory is Atoms in Molecules (AIM) which rigorously partitions a molecular into well-defined atoms. The other theory is the Distributed-Multipole-Spherical-Tensor (DMST) approach which provide an accurate, compact and rigorous description of intermolecular potentials.The AIM-DMST method will applied on simple gas-phase complexes, the hydration of protein side chains, DNA base pairing and crystal fragments important in non-linear optics. It will be possible to study the real driving forces for the stability of these systems in terms of chemically meaningful atom-atom contributions.
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