Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Esaú Martínez Olmedo"'
Autor:
Serguei Fomine, Esaú Martínez Olmedo
Publikováno v:
Russian Journal of Physical Chemistry A. 93:723-729
Twisted graphene nanoribbons with linking numbers (Lk) of 2 and 3 have been studied at hybrid DFT and CASSCF levels. CASSCF calculations demonstrated strong multireference and polyradicalic character of the ground states in all studied systems. This
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d33fa4253c51219bd252c6cbe4e33f96
https://doi.org/10.1134/s0036024419040216
https://doi.org/10.1134/s0036024419040216
Publikováno v:
Computational and Theoretical Chemistry. 1151:12-23
Electronic properties of nitrogen and boron doped isomeric graphene nanoflakes have been explored using dispersion corrected B3LYP functional and CASSCF methods. The most thermodynamically stable isomers of nitrogen and boron doped systems contain ph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ab672ed1f7725d574171ad6386cdf3b9
https://doi.org/10.1016/j.comptc.2019.01.022
https://doi.org/10.1016/j.comptc.2019.01.022
Autor:
Cesar Gabriel Vera de la Garza, Serguei Fomine, Gustavo López García, Estrella Ramos Peña, Esaú Martínez Olmedo
Publikováno v:
Computational and Theoretical Chemistry. 1140:125-133
A comparative theoretical study of graphene nanoflakes (NFs) and isomeric NFs based on two different graphene allotropes has been carried out using hybrid density functional theory and complete active space calculations. Two graphene allotropes H1 an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::018291477454b53dccfd409abd3ee232
https://doi.org/10.1016/j.comptc.2018.08.007
https://doi.org/10.1016/j.comptc.2018.08.007
Publikováno v:
Journal of molecular modeling. 25(9)
The electronic structure of phosphorene nanoflakes (PNFs) doped with Al and Si has been explored using hybrid functional BHandHlyp/def2-SVP and complete active space (CASSCF) methods. Doping increases the bond length alternation and changes the overa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c695f70c5a79bf90cfc01bf7b0ae17b2
https://pubmed.ncbi.nlm.nih.gov/31475304
https://pubmed.ncbi.nlm.nih.gov/31475304
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