Quantum chemical topology

All the different AIM methods that will be discussed below basically use this same approach but quite different in the nature of n (. Chronologically, we will discuss the Mulliken AIM, the Hirshfeld AIM, and the Bader AIM. This last approach will henceforth be called quantum chemical topology (QCT). There are more AIM methods, but most of them can be easily understood by the three selected emblematic approaches. 

Quantum chemical topology and reactivity A comparative static and dynamic study on a Sn2 reaction... 

A quantitative structure-activity relationship of 1,4-dihydropyridine calcium channel blockers with electronic descriptors produced by quantum chemical topology... 

Smith, P.J. and Popelier, P.L.A. (2005) Quantum chemical topology (QCT) descriptors as substitutes for appropriate Hammett constants. Org. Biomol. Chem., 3, 3399-3407. 

Popelier PLA (2005) Quantum Chemical Topology on Bonds and Potentials 115 1-56 Power P (2002) Multiple Bonding Between Heavier Group 13 Elements 103 57-84 Prassides K, see Margadonna S (2004) 109 127-164 Prato M, see Tagmatarchis N (2004) 109 1-39 Price LS, see Price SSL (2005) 115 81-123... 

Popelier, P. (2012). A generic force field based on quantum chemical topology, in C. Gatti and P. Macchi (eds.). Modem Charge-Density Analysis (Springer Netherlands), ISBN 978-90-481-3835-7, pp. 505-526,doi 10.1007/978-90-481-3836-4.14. 

Harding, Popelier, and co-workers [285,286] have employed a variety of quantum chemical approaches in their estimation of the pK s ol oxyacids. In a study of 228 carboxylic acids they used what they call quantum chemical topology to find pK estimates. They tested several different methods, including partial least squares (PLS), support vector machines (SVMs), and radial basis function neural networks (RBFNNs) with Hartree-Fock and density functional calculations, concluding that the SVM models with HF/6-31G calculations were most efficient [285]. Foi a data set of 171 phenols they found that the C-0 bond length provided an effective descriptor for pK estimation [286]. 

Figure 13 Correlations between H-bond energies in (a) and G C (b) predicted by MLR model based on two quantum chemical topology (QCT) descriptors versus energies calculated by supramolecular method A hb = E GC (G) + (C ). MLR, multiple linear regression. Reproduced with permission from (2008JPCB(112)5257) and (2009JPCB(113)3245). Copyright 2008 and 2009 American Chemical Society.

Popelier PLA. Quantum Chemical Topology On Bonds and Potentials. In Wales DJ, editor. Structure and Bonding. Springer-Verlag Berlin, Germany 2005. 

Database a web-based tool using quantum chemical topology to predict bioisosteric replacements for drug design. Journal of Chemical Information and Modeling, 49 (6), 1497-1513. 

Bytheway, I., Darley, M.G., and Popelier, P,L,A. (2008) The calculation of polar surface area from first principles an application of quantum chemical topology to drug design. ChemMedChem, 3, 445-453. 

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