Quantum Chemical Topology: on Bonds and Force Fields
Quantum Chemical Topology (QCT)[1,2] is an umbrella method that includes QTAIM[3,4] as a special case. The central idea of QCT is to partition through a gradient vector field, and apply the language and insights of dynamical systems. This talk has two distinct parts (that could be unified in future work).
The first part discusses how to draw a molecule from a molecular wave function. The spatial distribution of atoms in a molecule in the form of chemical graphs is obtained for a set of molecules, using their corresponding domain-averaged exchange-correlation energies (Vxc). Conveniently, such energies are transferable (for 1,n interactions in saturated linear hydrocarbons) and can provide an accurate estimation of the covalent-like contribution between pairs of given interacting topological atoms A and B.
The second part focuses on the electrostatic interaction in a novel topological force field for biomolecular modeling. Topological atoms are boxes with a particular shape and a finite volume. If the coordinates change then the shapes of the atoms change too, as well as their multipole moments. This complex relationship is captured by a machine learning technique called kriging. Here I will explore how these ideas6 can be used to enhance the realism of the electrostatic energy, [7,8] and put polarisation and charge transfer on the same footing, without having a polarisation catastrophe.
 Popelier, P. L. A.; Brémond, É. A. G. Int.J.Quant.Chem. 2009, 109, 2542.
 Popelier, P. L. A. In Structure and Bonding. Intermolecular Forces and Clusters, Ed, D.J.Wales; Springer: Heidelberg, Germany, 2005; Vol. 115, p 1.
 Bader, R. F. W. Atoms in Molecules. A Quantum Theory.; Oxford Univ. Press, Great Britain, 1990.
 Popelier, P. L. A. Atoms in Molecules. An Introduction.; Pearson Education: London, Great Britain, 2000.
 Garcia-Revilla, M.; Francisco, E.; Popelier, P.L.A. ; Martin-Pendas, A. M. ChemPhysChem 2013, 14, 1211.
 Popelier, P. L. A. AIP Conf.Proc. 2012, 1456, 261.
 Mills, M. J. L.; Popelier, P. L. A. Theor.Chem.Acc. 2012, 131, 1137.
 Kandathil, S. M.; Fletcher, T. L.; Yuan, Y.; Knowles, J.; Popelier, P. L. A. J.Comput.Chem. 2013, in press, DOI: 10.1002/jcc.23333.
Speaker(s) : Paul Popelier, Manchester Institute of Biotechnology (MIB) and School of Chemistry University of Manchester, Great Britain
Public : Tous
Date : June 27 2013
Place : Paris
- F. De Proft: Combined use of DFT based Reactivity Indices and the Non-covalent Index in the Study of Intermolecular Interactions
- A. Martín Pendás: Decay rate of delocalization indices: towards a real space image of the insulating or metallic character of a material
- M. Yáñez: Playing around with Beryllium Bonds
- P. Popelier: Quantum Chemical Topology: on Bonds and Force Fields
- W. Yang: Non-Covalent Interaction Analysis in Fluctuating Environments and Exchange-Correlation Energies from Response Properties
- S. J. Grabowski: Non-covalent interactions: characteristics and mechanisms of formation - the topological approach Detailed list
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