Transferable Atoms: The Topological Energy Partitioning (TEP) Perspective

Research output: Contribution to conferencePoster

Abstract

Transferability is a key cornerstone in the development of the Quantum Chemical Topological Force Field (QCTFF). Redefining how far an atom (or small molecule) can observe those around it, and being able to prescribe an approximate distance to this, would be invaluable information to many areas of chemistry including; drug design, the manipulation of matter on the atomic and molecular scale and various catalysis applications.Here we will investigate this ‘horizon’, through the use of an energy partitioning scheme (TEP), in some biologically relevant case studies spanning oligopeptides and water clusters. The analysis will take place on both the atomic and molecular scale and incorporate atom typing.The energy partitioning used is based on the Interacting Quantum Atoms (IQA) approach which falls under the umbrella of Quantum Chemical Topology (QCT).This partitions the molecule into individual, well-defined and chemically meaningful kinetic and potential energies according to the electron density, which when summed result in the recovery of the molecular energy.

Bibliographical metadata

Original languageEnglish
StatePublished - 22 Apr 2015
EventTheoretical Chemistry Group Graduate Student Meeting - The University of Manchester

Conference

ConferenceTheoretical Chemistry Group Graduate Student Meeting
CityThe University of Manchester
Period22/04/1522/04/15