Periodic DFT study of molecular crystals

Two molecular crystals have been studied using the first-principles density functional theory calculations within the generalized gradient approximation (GGA). It was found that the Perdew-Burke-Ernzerhof (PBE) GGA exchange-correlation functionals are adequate for the mentioned systems. Obtained res...

Cijeli opis

Spremljeno u:
Bibliografski detalji
Glavni autor: Rivera Escobar, R. (author)
Daljnji autori: Stashans, A. (author), Castillo Malla, D. (author)
Format: article
Izdano: 2013
Teme:
DFT
Online pristup:http://dspace.utpl.edu.ec/handle/123456789/19188
Oznake: Dodaj oznaku
Bez oznaka, Budi prvi tko označuje ovaj zapis!

Slični predmeti