Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS2 (A = Mo, W) van der Waals heterostructures for removing airborne pollutants von Camarillo-Salazar, Erika, Garcia-Diaz, Reyes, María Teresa Romero de la Cruz, Avila-Alvarado, Yuliana, Fernandez-Escamilla, H N, Gregorio Hernández Cocoletzi, Guerrero-Sanchez, J

Volltext

Ab initio study of the adsorption of SO2 on single-atom Cu-decorated ZnO(0001) surface von Camarillo-Salazar, Erika, Garcia-Diaz, Reyes, Romero de la Cruz, María Teresa, Avila-Alvarado, Yuliana, Fernandez-Escamilla, H. N., Guerrero-Sanchez, J., Hernández Cocoletzi, Gregorio

Volltext

Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description von Anota, Ernesto Chigo, Cocoletzi, Gregorio Hernández, Tapia, Andres Manuel Garay

Volltext

Molecular beam epitaxy and crystal structure of majority a-plane-oriented and substrate-strained Mn3Sn thin films grown directly on sapphire (0001) von Upadhyay, Sneha, Erickson, Tyler, Hall, Hannah, Shrestha, Ashok, Ingram, David C., Sun, Kai, Moreno Hernandez, Juan Carlos, Hernandez Cocoletzi, Gregorio, Takeuchi, Noboru, Smith, Arthur R.

Volltext

A DFT investigation: High-capacity hydrogen storage in metal-decorated doped germanene von Sosa, Akari Narayama, Cid, Brandom Jhoseph, Miranda, Álvaro, Pérez, Luis Antonio, Cocoletzi, Gregorio Hernández, Cruz-Irisson, Miguel

Volltext

Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations von Comparán Padilla, Víctor Eduardo, Romero de la Cruz, María Teresa, Ávila Alvarado, Yuliana Elizabeth, García Díaz, Reyes, Rodríguez García, Carlos Eduardo, Hernández Cocoletzi, Gregorio

Volltext

Tuning the half-metallicity in reconstructed CrN (111) surfaces von Hernández, Juan C. Moreno, Ponce-Pérez, Rodrigo, Cocoletzi, Gregorio Hernández, Hoat, Do Minh, Takeuchi, Noboru

Volltext

New Cap-Holed AlP, GaP, and InP Nanotubes von Mendoza-Báez, Raúl, García-Toral, Dolores, Rivas-Silva, Juan Francisco, Camposeco, Akari Narayama Sosa, Gómez, Sandra Esteban, Cocoletzi, Gregorio Hernández, Flores-Riveros, Antonio

Volltext

Spin Coupling in the Initial Stages of the Zinc‐Blende MnN Growth on the CrN (111) Surface von Moreno‐Hernández, Juan Carlos, Ponce‐Pérez, Rodrigo, Hernández Cocoletzi, Gregorio, Takeuchi, Noboru

Volltext

DFT studies of the phenol adsorption on boron nitride sheets von Galicia Hernández, Jose Mario, Cocoletzi, Gregorio Hernández, Anota, Ernesto Chigo

Volltext

Investigating the electronic properties of silicon nanosheets by first-principles calculations von Chigo Anota, Ernesto, Bautista Hernández, Alejandro, Castro, Miguel, Hernández Cocoletzi, Gregorio

Volltext

Efficient NO2 removal induced by transition-metal doped and co-doped graphene: An ab-initio study von Camarillo-Salazar, Erika, Garcia-Diaz, Reyes, Avila-Alvarado, Yuliana, Guerrero-Sanchez, J., Hernández Cocoletzi, Gregorio, Romero de la Cruz, María Teresa

Volltext

DFT study for OH radical formation on SrTiO3(001) surface and the effect of Bi von Garcia-Diaz, Reyes, Romero de la Cruz, María Teresa, Ochoa Valiente, Raúl, Guerrero-Sanchez, J., Hernández Cocoletzi, Gregorio

Volltext

First-principles studies of the strain-induced band-gap tuning in black phosphorene von Galicia Hernandez, Jose Mario, Sanchez, Jonathan Guerrero, Fernandez Escamilla, Hector Noe, Cocoletzi, Gregorio Hernandez, Takeuchi, Noboru

Volltext

Ab initio study of the adsorption and dissociation of NO2 on pristine and Cu decorated ZnO(0001)-3 × 3 von Camarillo-Salazar, Erika, Garcia-Diaz, Reyes, Avila-Alvarado, Yuliana, Guerrero-Sanchez, J., Romero de la Cruz, María Teresa, Hernández Cocoletzi, Gregorio

Volltext

Accommodating a hexagonal ζ- phase Mn2N film on a cubic MgO (001) substrate von Shrestha, Ashok, Hernandez, Juan Carlos Moreno, Abbas, Ali, Cocoletzi, Gregorio Hernandez, Takeuchi, Noboru, Ingram, David C., Smith, Arthur R.

Volltext

Magnetostructural phase transition assisted by temperature in Ag-αMnO2: a density functional theory study von Ochoa, Francisco Sánchez, Huang, Zhiwei, Tang, Xingfu, Cocoletzi, Gregorio Hernández, Springborg, Michael

Volltext

Accommodating a hexagonal ζ- phase Mn2N film on a cubic MgO (001) substrate von Shrestha, Ashok, Hernandez, Juan Carlos Moreno, Abbas, Ali, Cocoletzi, Gregorio Hernandez, Takeuchi, Noboru, Ingram, David C., Smith, Arthur R.

Volltext

Electronic properties of functionalized (5,5) beryllium oxide nanotubes von Chigo Anota, Ernesto, Cocoletzi, Gregorio Hernández

Volltext

Electron correlations and memory effects in ultrafast electron and hole dynamics in VO 2 von Galicia-Hernandez, Jose Mario, Turkowski, Volodymyr, Hernandez-Cocoletzi, Gregorio, Rahman, Talat S

Volltext