Now showing items 1-10 of 489
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 ...
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 ...
An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function
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 ...
Robust edge states induced by electron-phonon interaction in graphene nanoribbons
(American Physical Society, 2018-07-17)
The search of new means of generating and controlling topological states of matter is at the front of many joint efforts, including band-gap engineering by doping and light-induced topological states. Most of our understading, ...
TWO NEW TOPOLOGICAL INDICES TO DIFFERENTIATEHIGH AND LOW INHIBITORY ACTIVITY OF DIPHENYL SULFONE DERIVATIVES
(Sociedad Chilena de Química, 2003)