Descubre y comparte nuestro conocimiento público

Se han encontrado 4 recursos

Resultados de búsqueda

Article 2018

Autor: Báez-Grez, R. Ruiz, L. Pino-Rios, R. Tiznado, W.

The aromaticity of benzene, Al4 2- cluster, cyclopropane, borazine and planar cyclooctatetraene (COT) was analyzed according to different strategies based on nucleus-independent chemical shift (NICS) computations. The analysis of NICS-components evolution along the main molecular axis seems to be...

Enlace original: http://repositorio.unab.cl/xmlui/handle/ria/8558

Repositorio Universidad Andrés Bello
Enlace permanente

Báez-Grez, R. ,  Ruiz, L. ,  Pino-Rios, R. ,  Tiznado, W. ,  [Which NICS method is most consistent with ring current analysis? Assessment in simple monocycles] ,  Which NICS method is most consistent with ring current analysis? Assessment in simple monocycles
Article 2017

Autor: Giraldo, C. Ferraro, F. Hadad, C.Z. Riuz, L. Tiznado, W. Osorio, E.

New stable hydrogen-rich metallic hydrides are designed by systematic transformations of the stable known Al4H7 − species, carried out by successive isoelectronic substitutions of one aluminum atom by one E-H unit at a time (where E = Be, Mg, Ca, Sr and Ba atoms). Searches on the potential energy...

Enlace original: http://repositorio.unab.cl/xmlui/handle/ria/4250

Repositorio Universidad Andrés Bello
Enlace permanente

Giraldo, C. ,  Ferraro, F. ,  Hadad, C.Z. ,  Riuz, L. ,  Tiznado, W. ,  Osorio, E. ,  [Theoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n − series] ,  Theoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n − series
Article 2015-11

Autor: Mena-Ulecia, K. Tiznado, W. Caballero, J.

Non-peptidic thrombin inhibitors (TIs; 177 compounds) with diverse groups at motifs P1 (such as oxyguanidine, amidinohydrazone, amidine, amidinopiperidine), P2 (such as cyano-fluorophenylacetamide, 2-(2-chloro-6-fluorophenyl)acetamide), and P3 (such as phenylethyl, arylsulfonate groups) were stud...

Enlace original: http://repositorio.unab.cl/xmlui/handle/ria/3967

Repositorio Universidad Andrés Bello
Enlace permanente

Mena-Ulecia, K. ,  Tiznado, W. ,  Caballero, J. ,  [Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA] ,  Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA
Article 2018

Autor: Rabanal-León, W.A. Tiznado, W. Osorio, E. Ferraro, F.

It is a well-known fact that theoretical methodologies play a crucial role to assure an adequate structural assignment of gas-phase clusters. Particularly, in heavy-element containing clusters the inclusion of relativistic effects (scalar and spin-orbit coupling) can significantly affect their ch...

Enlace original: http://repositorio.unab.cl/xmlui/handle/ria/6355

Repositorio Universidad Andrés Bello
Enlace permanente

Rabanal-León, W.A. ,  Tiznado, W. ,  Osorio, E. ,  Ferraro, F. ,  [Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects] ,  Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects

Selecciona los documentos para visualizarlos

Nombre del archivo Ver recurso
Marcar todos
Limpiar todo