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The application of molecular topology for ulcerative colitis drug discovery
(Taylor & Francis, 2018-01)
Introduction: Although the therapeutic arsenal against ulcerative colitis has greatly expanded (including the revolutionary advent of biologics), there remain patients who are refractory to current medications while the ...
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
(John Wiley and Sons Inc., 2017)
Development of a new topological index for the prediction of normal boiling point temperatures of hydrocarbons: The Fi index
(Elsevier Science BvAmsterdamHolanda, 2012)
Floquet topological transitions in a driven one-dimensional topological insulator
(American Physical Society, 2015-08)
The Su-Schrieffer-Heeger model of polyacetylene is a paradigmatic Hamiltonian exhibiting nontrivial edge states. By using Floquet theory we study how the spectrum of this one-dimensional topological insulator is affected ...
Phase diagram of a model for topological superconducting wires
(American Physical Society, 2021-09)
We calculate the phase diagram of a model for topological superconducting wires with local s-wave pairing, spin-orbit coupling λ and magnetic field B - with arbitrary orientations. This model is a generalized lattice version ...
An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
(Wiley, 2013-05-05)
This work proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three-dimensional physical space into basins ...
Two new topological indices to differentiate high and low inhibitory activity of diphenyl sulfone derivatives
(SOCIEDAD CHILENA DE QUIMICA, 2003-06)
This work presents two new topological indices, C(u) and C-A(u), that permit their application to organic molecules containing oxygen, nitrogen, sulfur and halogens. These indices are obtained by modifying Schultz molecular ...