Zobrazeno 1 - 4
of 4
pro vyhledávání: '"José A. Vergés"'
Publikováno v:
Nanomaterials, Vol 14, Iss 9, p 778 (2024)
The electronic structure of 7/9-AGNR superlattices with up to eight unit cells has been studied by means of state-of-the-art Density Functional Theory (DFT) and also by two model Hamiltonians, the first one including only local interactions (Hubbard
Externí odkaz:
https://doaj.org/article/ef2363228fbc4897bab97e1d16f3ae93
Publikováno v:
Molecules, Vol 24, Iss 3, p 609 (2019)
The standard procedure to identify the hole- or electron-acceptor character of amorphous organic materials used in OLEDs is to look at the values of a pair of basic parameters, namely, the ionization potential (IP) and the electron affinity (EA). Rec
Externí odkaz:
https://doaj.org/article/b72b587f724145a8a29e032caa38bc8b
Publikováno v:
Chemical Physics. 561:111597
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional calculations.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e877f281345535a33fd8ebcc91dbdd00
https://doi.org/10.1016/j.chemphys.2022.111597
https://doi.org/10.1016/j.chemphys.2022.111597
Publikováno v:
ChemPhysChem; Apr2003, Vol. 4 Issue 4, p388-392, 5p