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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 ...
Interações intermoleculares e topologia molecular no empacotamento cristalino de 3-amino-4-halo-5-metilisoxazóis
(Universidade Federal de Santa MariaBRQuímicaUFSMPrograma de Pós-Graduação em Química, 2013-02-26)
In this work is described the intermolecular interactions and the molecular
topology present in the crystal packing of 3-amine-4-halo-5-methylisoxazoles. First
was described the obtention of the 3-amine-4-halo-5-methylisoxazoles ...
Dynamical quenching of tunneling in molecular magnets
(Elsevier, 2015)
It is shown that a single molecular magnet placed in a rapidly oscillating magnetic field displays the phenomenon of quenching of tunneling processes. The results open a way to manipulate the quantum states of molecular ...
Condensation of the highest occupied molecular orbital within the electron localization function domains
(INDIAN ACADEMY SCIENCES, 2005-09)
Use of regions of space defined by topological analysis of electron localization function (ELF) as reactivity descriptors is explored. By starting from the fact that the ELF presents high values in the regions where it is ...