Ngoepe PE - Search Results

1

Thermodynamically accessible titanium clusters Ti_N, N = 2-32.

Lazauskas T , Sokol AA , Buckeridge J , Catlow CRA , Escher SGET , Farrow MR , Mora-Fonz D , Blum VW , Phaahla TM , Chauke HR , Ngoepe PE , Woodley SM . Lazauskas T , et al. Among authors: ngoepe pe. Phys Chem Chem Phys. 2018 May 23;20(20):13962-13973. doi: 10.1039/c8cp00406d. Phys Chem Chem Phys. 2018. PMID: 29744486

2

Compositional Dependence of Magnetocrystalline Anisotropy, Magnetic Moments, and Energetic and Electronic Properties on Fe-Pt Alloys.

Lethole N, Ngoepe P, Chauke H. Lethole N, et al. Materials (Basel). 2022 Aug 18;15(16):5679. doi: 10.3390/ma15165679. Materials (Basel). 2022. PMID: 36013820 Free PMC article.

3

Generating MnO2 nanoparticles using simulated amorphization and recrystallization.

Sayle TX, Catlow CR, Maphanga RR, Ngoepe PE, Sayle DC. Sayle TX, et al. Among authors: ngoepe pe. J Am Chem Soc. 2005 Sep 21;127(37):12828-37. doi: 10.1021/ja0434073. J Am Chem Soc. 2005. PMID: 16159276

4

Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li_1-xMn₂O₄ spinel (0.000 < x < 0.375): a DFT+U-D3 study.

Ramogayana B , Santos-Carballal D , Aparicio PA , Quesne MG , Maenetja KP , Ngoepe PE , de Leeuw NH . Ramogayana B , et al. Among authors: ngoepe pe. Phys Chem Chem Phys. 2020 Mar 28;22(12):6763-6771. doi: 10.1039/c9cp05658k. Epub 2020 Mar 13. Phys Chem Chem Phys. 2020. PMID: 32168369 Free article.

5

Periodic modeling of zeolite Ti-LTA.

Hernandez-Tamargo CE, Roldan A, Ngoepe PE, de Leeuw NH. Hernandez-Tamargo CE, et al. Among authors: ngoepe pe. J Chem Phys. 2017 Aug 21;147(7):074701. doi: 10.1063/1.4998296. J Chem Phys. 2017. PMID: 28830187 Free article.

6

Amorphization and recrystallization study of lithium insertion into manganese dioxide.

Maphanga RR, Sayle DC, Sayle TX, Ngoepe PE. Maphanga RR, et al. Among authors: ngoepe pe. Phys Chem Chem Phys. 2011 Jan 28;13(4):1307-13. doi: 10.1039/c0cp00274g. Epub 2010 Nov 29. Phys Chem Chem Phys. 2011. PMID: 21116559

7

Predicting the electrochemical properties of MnO2 nanomaterials used in rechargeable li batteries: simulating nanostructure at the atomistic level.

Sayle TX, Maphanga RR, Ngoepe PE, Sayle DC. Sayle TX, et al. Among authors: ngoepe pe. J Am Chem Soc. 2009 May 6;131(17):6161-73. doi: 10.1021/ja8082335. J Am Chem Soc. 2009. PMID: 19206514

8

Simulating mechanical deformation in nanomaterials with application for energy storage in nanoporous architectures.

Sayle TX, Ngoepe PE, Sayle DC. Sayle TX, et al. Among authors: ngoepe pe. ACS Nano. 2009 Oct 27;3(10):3308-14. doi: 10.1021/nn9009592. ACS Nano. 2009. PMID: 19856983

9

Origin of electrochemical activity in nano-Li2MnO3; stabilization via a 'point defect scaffold'.

Sayle TX, Caddeo F, Monama NO, Kgatwane KM, Ngoepe PE, Sayle DC. Sayle TX, et al. Among authors: ngoepe pe. Nanoscale. 2015 Jan 21;7(3):1167-80. doi: 10.1039/c4nr05551a. Nanoscale. 2015. PMID: 25486438 Free article.

10

First-Principles Study on the Effect of Lithiation in Spinel Li_xMn₂O₄ (0 ≤ x ≤ 1) Structure: Calibration of CASTEP and ONETEP Simulation Codes.

Hlungwani D, Ledwaba RS, Ngoepe PE. Hlungwani D, et al. Among authors: ngoepe pe. Materials (Basel). 2022 Aug 18;15(16):5678. doi: 10.3390/ma15165678. Materials (Basel). 2022. PMID: 36013814 Free PMC article.

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