Dopamine and Caffeine Encapsulation within Boron Nitride (14,0) Nanotubes: Classical Molecular Dynamics and First Principles Calculations von García-Toral, Dolores, González-Melchor, Minerva, Rivas-Silva, Juan F, Meneses-Juárez, Efraín, Cano-Ordaz, José, H Cocoletzi, Gregorio

Volltext

Density functional theory calculations of biomolecules adsorption on phosphorene for biomedical applications von Rubio-Pereda, Pamela, H. Cocoletzi, Gregorio

Volltext

Structural, electronic and magnetic properties of Mn3N2(001) surfaces von Guerrero-Sánchez, J., Mandru, Andrada-Oana, Wang, Kangkang, Takeuchi, Noboru, Cocoletzi, Gregorio H., Smith, Arthur R.

Volltext

Understanding the stability of Fe incorporation within Mn3N2(001) surfaces: An ab-initio study von Guerrero-Sánchez, J., Mandru, Andrada-Oana, Takeuchi, Noboru, H. Cocoletzi, Gregorio, Smith, Arthur R.

Volltext

Structural and electronic properties of chemically functionalized SnC monolayer: a first principles study von Hoat, D M, Naseri, Mosayeb, Ponce-Péreze, R, Hieu, Nguyen N, Rivas-Silva, J F, Vu, Tuan V, Tong, Hien D, Cocoletzi, Gregorio H

Volltext

Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study von García-Toral, Dolores, Báez, Raúl Mendoza, Sánchez S, Jonatan I, Flores-Riveros, Antonio, Cocoletzi, Gregorio H, Rivas-Silva, J. F

Volltext

YN nanostructure formation on the GaN(0001) surface: First principles studies von Guerrero-Sánchez, J., H. Cocoletzi, Gregorio, Rivas-Silva, J.F., Takeuchi, Noboru

Volltext

Ab-initio studies of the Sc adsorption and the ScN thin film formation on the GaN(000-1)-(2×2) surface von Guerrero-Sánchez, J., Sánchez-Ochoa, F., H. Cocoletzi, Gregorio, Rivas-Silva, J.F., Takeuchi, Noboru

Volltext

Nitrogen induced phosphorene formation on the boron phosphide (111) surface: a density functional theory study von Guerrero-Sánchez, J., Lopez-Fuentes, M., Sánchez-Ochoa, F., Takeuchi, Noboru, H. Cocoletzi, Gregorio

Volltext

Nitrogen doping and oxygen vacancy effects on the fundamental properties of BeO monolayer: a DFT study von Hoat, D M, Nguyen, Duy Khanh, Guerrero-Sanchez, J, Ponce-Pérez, R, Rivas-Silva, J F, Van On, Vo, Cocoletzi, Gregorio H

Volltext

Trapping and diffusion of organic dyes inside of palygorskite clay: The ancient Maya Blue pigment von Sánchez-Ochoa, F., Cocoletzi, Gregorio H., Canto, G.

Volltext

GGA-based analysis of the metformin adsorption on BN nanotubes von Chigo Anota, Ernesto, Cocoletzi, Gregorio H.

Volltext

Ferromagnetic half-metallicity of the cubic NaMgO3 perovskite: from bulk to (001) surfaces von Vo Van On, Guerrero-Sanchez, J, Ponce-Pérez, R, Rivas-Silva, J F, Cocoletzi, Gregorio H, Hoat, D M

Volltext

Exchange bias and exchange spring effects in Fe/CrN bilayers von Alam, Khan, Meng, Keng-Yuan, Ponce-Pérez, Rodrigo, Cocoletzi, Gregorio H, Takeuchi, Noboru, Foley, Andrew, Yang, Fengyuan, Smith, Arthur R

Volltext

Theoretical prediction of alkali oxide M2O (M = Na and K) monolayers and formation of their Janus structure von Vu Thi Kim Lien, Vo Van On, Guerrero-Sanchez, J, Rivas-Silva, J F, Cocoletzi, Gregorio H, Hoat, D M

Volltext

Ferromagnetic half-metallicity of the cubic NaMgO 3 perovskite: from bulk to (001) surfaces von Van On, Vo, Guerrero-Sanchez, J, Ponce-Pérez, R, Rivas-Silva, J F, Cocoletzi, Gregorio H, Hoat, D M

Volltext

Structural, electronic and optical properties of pristine and functionalized MgO monolayers: a first principles study von Hoat, D. M, Van On, Vo, Nguyen, Duy Khanh, Naseri, Mosayeb, Ponce-Pérez, R, Vu, Tuan V, Rivas-Silva, J. F, Hieu, Nguyen N, Cocoletzi, Gregorio H

Volltext

First principles prediction of the stable MgFCl Janus monolayer with tunable properties von Hoat, D.M., Nguyen, Duy Khanh, García-Toral, Dolores, Van On, Vo, Rivas-Silva, J.F., Cocoletzi, Gregorio H.

Volltext

Ni spin coupling and NixN (x = 1, 4) (111) growth at low and room temperatures and different strains using the CrN (111) surface as initial substrate von Moreno H, J C, Cocoletzi, Gregorio H, Wilfrido Calleja A

Volltext

Manganese‑germanium nanostructure formation on the GaAs(111)–(1 × 1)A surface: Stability and magnetic properties von Gutierrez-Ojeda, S.J., Guerrero-Sanchez, J., Ponce-Perez, R., Varalda, J., Mosca, D.H., L., Morales de la Garza, Gregorio, H.Cocoletzi

Volltext