Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon

Autor: Diego Ricardo Alcoba, Juan J. Torres-Vega, Victor Garcia, Alejandro Vásquez-Espinal, Ofelia B. Oña, Alicia Torre, Luis Lain, Rodrigo Báez-Grez, William Tiznado

The minimum energy structures of the Si3C5 and Si4C8 clusters are planar and contain planar tetracoordinate carbons (ptCs). These species have been classified, qualitatively, as global () and local () aromatics according to the adaptive natural densi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ffa742e68bc0a8e24c01924a1c492618
https://doi.org/10.20944/preprints202108.0499.v1

Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids

Autor: Elías Ríos, Luis Lain, Juan J. Torres-Vega, Diego Ricardo Alcoba, Ofelia Beatriz Oña, William Tiznado, Alberto Camjayi, Alicia Torre, Gustavo E. Massaccesi

Publikováno v: SEDICI (UNLP)
Universidad Nacional de La Plata
instacron:UNLP

Highly accurate electron affinities and ionization potentials of chemical systems were described by means of the procedure called GHV-EOM (Valdemoro et al, in Int J Quantum Chem 112:2965, 2012), which combines the G-particle-hole hypervirial (GHV) eq

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2074a6a361b380c76f4849f45a0d1b7
http://sedici.unlp.edu.ar/handle/10915/146527

Comment on 'Study of counterintuitive transport properties in the Aubry-André-Harper model via entanglement entropy and persistent current'

Autor: Alicia Torre, Ofelia Beatriz Oña, Luis Lain, Diego Ricardo Alcoba, Francisco M. Fernández, Elías Ríos

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

In a recent study of the transport properties in the Aubry-André-Harper model [Phys. Rev. B 100, 195143 (2019)], the authors point out the failure of the Hellmann-Feynman theorem (HFT) in the case of degenerate states. They try to support such a sta

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8bb752057e27ea360354dfc8ca152458
https://doi.org/10.1103/physrevb.101.197101

Electronic and structural relations between solid CaB6 and the molecular dianion B6H6(2-): A computational study

Autor: Zhenhua Chen, Wei Wu, Alicia Torre, Josep M. Oliva-Enrich, Yang Jiao, Ofelia Beatriz Oña, Luis Lain, Bo Ma, Diego Ricardo Alcoba

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname

7 pags., 6 figs., 1 tab.
By means of the isolobality concept between a hydrogen atom and the radical dianion [BH ] derived from an extraction of a hydrogen atom in the dianion [BH], forming part of the K(BH) structure, we rationalize the 3D boro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a60784a9ad2e8d41ec8a1ffc43d8856
http://hdl.handle.net/10261/219356

Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism

Autor: Luis Lain, Elías Ríos, Ofelia Beatriz Oña, Alvaro Rubio-García, Pablo Capuzzi, Diego Ricardo Alcoba, Jorge Dukelsky, Alicia Torre

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
SEDICI (UNLP)
Universidad Nacional de La Plata
instacron:UNLP
Digital.CSIC. Repositorio Institucional del CSIC
instname

This work deals with the variational determination of the two-particle reduced density matrix (2-RDM) and the energy corresponding to the ground state of N-particle systems within the doubly occupied configuration interaction (DOCI) space. Here, we i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18fbc93c3e98987cdb8e04e9539c6044
https://aip.scitation.org/doi/10.1063/1.5118899