Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α‑Al2O3 von Ramogayana, Brian, Santos-Carballal, David, Maenetja, Khomotso P, de Leeuw, Nora H, Ngoepe, Phuti E

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Origin of electrochemical activity in nano-Li2MnO3; stabilization via a 'point defect scaffold' von Sayle, Thi X. T, Caddeo, Francesco, Monama, Nkwe O, Kgatwane, Kenneth M, Ngoepe, Phuti E, Sayle, Dean C

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Predicting the Electrochemical Properties of MnO2 Nanomaterials Used in Rechargeable Li Batteries: Simulating Nanostructure at the Atomistic Level von Sayle, Thi X. T, Maphanga, R. Rapela, Ngoepe, Phuti E, Sayle, Dean C

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First principles study on stability of base and precious metals pentlandite-like compounds von Molala, Kgwajana B., Mkhonto, Peace P., Mehlape, Mofuti A., Ngoepe, Phuti E.

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Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1-xMn2O4 spinel (0.000 x 0.375): a DFT+U-D3 study von Ramogayana, Brian, Santos-Carballal, David, Aparicio, Pablo A., Quesne, Matthew G., Maenetja, Khomotso P., Ngoepe, Phuti E., de Leeuw, Nora H.

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Generating MnO2 Nanoparticles Using Simulated Amorphization and Recrystallization von Sayle, Thi X. T, Catlow, C. Richard A, Maphanga, R. Regina, Ngoepe, Phuti E, Sayle, Dean C

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Periodic modeling of zeolite Ti-LTA von Hernandez-Tamargo, Carlos E., Roldan, Alberto, Ngoepe, Phuti E., de Leeuw, Nora H.

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Unravelling the Catalytic Activity of MnO2, TiO2, and VO2 (110) Surfaces by Oxygen Coadsorption on Sodium-Adsorbed MO2 {M = Mn, Ti, V} von Maenetja, Khomotso P., Ngoepe, Phuti E.

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Stability of NaO2 and LiO2 discharge products in metal-air batteries: density functional theory study von Ramogayana, Brian, Maenetja, Khomotso P, Ngoepe, Phuti E

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Reconstruction of Cooperite (PtS) Surfaces: A DFT-D+U Study von Mkhonto, Peace P., Ngoepe, Phuti E.

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Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li 1-x Mn 2 O 4 spinel (0.000 < x < 0.375): a DFT+U-D3 study von Ramogayana, Brian, Santos-Carballal, David, Aparicio, Pablo A, Quesne, Matthew G, Maenetja, Khomotso P, Ngoepe, Phuti E, de Leeuw, Nora H

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Thermodynamically accessible titanium clusters Ti N , N = 2-32 von Lazauskas, Tomas, Sokol, Alexey A, Buckeridge, John, Catlow, C Richard A, Escher, Susanne G E T, Farrow, Matthew R, Mora-Fonz, David, Blum, Volker W, Phaahla, Tshegofatso M, Chauke, Hasani R, Ngoepe, Phuti E, Woodley, Scott M

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Engineering of TiN (N = 1 – 15) nanoclusters by doping osmium impurity von Moeti, Ramalebana, Phaahla, Tshegofatso M, Ngoepe, Phuti E, Chauke, Hasani R

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Structure of Surface Entrance Sites for Li Intercalation into TiO2 Nanoparticles, Nanosheets, and Mesoporous Architectures with Application for Li-Ion Batteries von Matshaba, Malili G, Sayle, Dean C, Sayle, Thi X. T, Ngoepe, Phuti E

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The Displacive Phase Transition of Vanadium Dioxide and the Effect of Doping with Tungsten von Netsianda, Makondelele, Ngoepe, Phuti E, Catlow, C. Richard A, Woodley, Scott M

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Ab initio Studies of O2 Adsorption on (110) Nickel-Rich Pentlandite (Fe4Ni5S8) Mineral Surface von Mkhonto, Peace, Chauke, Hasani, Ngoepe , Phuti

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Computational study of bulk and surface properties on ruthenium oxide (RuO 2 ) von Hiine, Mmeshi J., Ramogayana, Brian, Ngoepe, Phuti E., Maenetja, Khomotso P.

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Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn2O4 spinel von Santos-Carballal, David, Ngoepe, Phuti E, de Leeuw, Nora H

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Electronic Structure and Redox Properties of the Ti-Doped Zirconia (111) Surface von Chauke, Hasani R, Murovhi, Phathutshedzo, Ngoepe, Phuti E, de Leeuw, Nora H, Grau-Crespo, Ricardo

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Simulating Mechanical Deformation in Nanomaterials with Application for Energy Storage in Nanoporous Architectures von Sayle, Thi X. T, Ngoepe, Phuti E, Sayle, Dean C

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