One-Pot Graphene Supported Pt 3 Cu Nanoparticles—From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst.

Autor: Galindo-Uribe, Carlos Daniel¹ (AUTHOR) carlosd.galindo@cinvestav.mx, Geudtner, Gerald¹ (AUTHOR), Calaminici, Patrizia¹ (AUTHOR) pcalamin@cinvestav.mx, Solorza-Feria, Omar¹ (AUTHOR) pcalamin@cinvestav.mx

Publikováno v: Molecules. Jul2023, Vol. 28 Issue 13, p5072. 19p.

Parallelization of deMon2k: an overview.

Autor: Geudtner, Gerald¹ (AUTHOR) geudtner@cinvestav.mx

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Jul2021, Vol. 140 Issue 7, p1-12. 12p.

QM/MM with Auxiliary DFT

Autor: Samaniego-Rojas, Juan, Hernández-Segura, Luis-Ignacio, López-Sosa, Luis, Delgado-Venegas, Rogelio, Gomez, Badhin, Lambry, Jean-Christophe, de la Lande, Aurelien, Mineva, Tzonka, Alejandre, José, Zúñiga-Gutiérrez, Bernardo, Flores-Moreno, Roberto, Calaminici, Patrizia, Geudtner, Gerald, Köster, Andreas

Publikováno v: Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments
Dennis R. Salahub; Dongqing Wei. Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments, 22, RSC, pp.1-54, 2021, Theoretical and Computational Chemistry Series, 978-1-83916-467-5. ⟨10.1039/9781839164668-00001⟩

International audience; This chapter describes the theoretical background of the quantum mechanical/molecular mechanical (QM/MM) implementation in deMon2k within the framework of auxiliary density functional theory (ADFT). It aims to give the reader

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______1398::b3bc208ef49d84c5c2dd65bf4fc1d048
https://hal.science/hal-03452193/document

Molecular graphs of Mo2nCn (n = 1–10) clusters.

Autor: Cruz-Olvera, Domingo¹ (AUTHOR), Geudtner, Gerald¹ (AUTHOR), Calaminici, Patrizia¹ (AUTHOR) pcalamin@cinvestav.mx

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Nov2016, Vol. 135 Issue 11, p1-9. 9p.

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