A multiscale ONIOM study of the buckminsterfullerene (C

Autor: Bienfait Kabuyaya, Isamura, Kevin Alan, Lobb
Rok vydání: 2022
Zdroj: Journal of molecular modeling. 28(10)
ISSN: 0948-5023
Popis: The hybrid ONIOM (Our own N-layered Integrated molecular Orbital and molecular Mechanics) formalism is employed to investigate the Diels-Alder reaction of the buckminsterfullerene C
Databáze: OpenAIRE