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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 ...
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
(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 ...
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)
Topology of the electron density in open-shell systems
(American Chemical Society, 2010-01)
This work describes the decomposition of the electron density field of open-shell molecular systems into physically meaningful contributions. The new features that the open-shell nature of the wave function introduces into ...
PI INDEX OF SOME BENZENOID GRAPHS
(Sociedad Chilena de Química, 2006)
The status of platyrrhine phylogeny: A meta-analysis and quantitative appraisal of topological hypotheses
(Academic Press Ltd-elsevier Science Ltd, 2014-11)
Phylogenetic or species trees reflect the branching process of lineages and have direct and indirect interest for several branches of evolutionary anthropology. Estimating phylogenetic trees is a necessary first step toward ...