Items where authors include "Ngoepe, PE"

Article

Ramogayana, B, Santos-Carballal, D, Maenetja, KP et al. (3 more authors) (2022) A DFT + U-D3 Study of the Adsorption of Hydrogen Fluoride and Ethylene Carbonate on the Niobium-Doped (001), (011), and (111) Surfaces of Lithium Manganese Oxide. Journal of Electrochemical Society, 169 (9). 090507. ISSN 0013-4651

Ramogayana, B, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Maenetja, KP et al. (2 more authors) (2021) Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α-Al2O3. ACS Omega, 6 (44). pp. 29577-29587. ISSN 2470-1343

Malatji, KT, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Terranova, U et al. (2 more authors) (2021) Controlling the Lithium Intercalation Voltage in the Li(Mn1-xNix)₂O₄ Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study. South African Journal of Chemistry, 74. pp. 3-7. ISSN 0379-4350

Cadi-Essadek, A, Roldan, A, Santos-Carballal, D orcid.org/0000-0002-3199-9588 et al. (3 more authors) (2021) DFT plus U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co3O4. The South African Journal of Chemistry, 74. pp. 8-16. ISSN 0379-4350

Ramogayana, B, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Aparicio, PA et al. (4 more authors) (2020) Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4 spinel (0.000 < x < 0.375): a DFT+U-D3 study. Physical Chemistry Chemical Physics, 22 (12). pp. 6763-6771. ISSN 1463-9076

Santos-Carballal, D orcid.org/0000-0002-3199-9588, Ngoepe, PE and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2018) Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn₂O₄ spinel. Physical Review B, 97 (8). 085126. ISSN 2469-9950

Hernandez-Tamargo, CE, Roldan, A, Ngoepe, PE et al. (1 more author) (2017) Periodic modeling of zeolite Ti-LTA. The Journal of Chemical Physics, 147 (7). 074701. ISSN 0021-9606