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Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α‑Al2O3

ACS omega, 2021-11, Vol.6 (44), p.29577-29587

2021

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

Nanoscale, 2015-01, Vol.7 (3), p.1167-118

2015

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Predicting the Electrochemical Properties of MnO2 Nanomaterials Used in Rechargeable Li Batteries: Simulating Nanostructure at the Atomistic Level

Journal of the American Chemical Society, 2009-05, Vol.131 (17), p.6161-6173

2009

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First principles study on stability of base and precious metals pentlandite-like compounds

Theoretical chemistry accounts, 2023, Vol.142 (1), Article 6

2023

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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

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (12), p.6763-6771

2020

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Generating MnO2 Nanoparticles Using Simulated Amorphization and Recrystallization

Journal of the American Chemical Society, 2005-09, Vol.127 (37), p.12828-12837

2005

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Periodic modeling of zeolite Ti-LTA

The Journal of chemical physics, 2017-08, Vol.147 (7), p.074701-074701

2017

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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}

ACS omega, 2022-08, Vol.7 (30), p.25991-25998

2022

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Stability of NaO2 and LiO2 discharge products in metal-air batteries: density functional theory study

MATEC Web of Conferences, 2023, Vol.388, p.07019

2023

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Materials modelling in the University of Limpopo

Interface focus, 2024-08, Vol.14 (4)

2024

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Reconstruction of Cooperite (PtS) Surfaces: A DFT-D+U Study

ACS omega, 2022-12, Vol.7 (48), p.43390-43410

2022

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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

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (12), p.6763-6771

2020

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Thermodynamically accessible titanium clusters Ti N , N = 2-32

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (20), p.13962-13973

2018

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Engineering of TiN (N = 1 – 15) nanoclusters by doping osmium impurity

MATEC Web of Conferences, 2023, Vol.388, p.07003

2023

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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

Journal of physical chemistry. C, 2016-07, Vol.120 (26), p.14001-14008

2016

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Ab initio Studies of O2 Adsorption on (110) Nickel-Rich Pentlandite (Fe4Ni5S8) Mineral Surface

Minerals (Basel), 2015-10, Vol.5 (4), p.665-678

2015

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Computational study of bulk and surface properties on ruthenium oxide (RuO 2 )

MATEC web of conferences, 2022, Vol.370, p.2003

2022

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The Displacive Phase Transition of Vanadium Dioxide and the Effect of Doping with Tungsten

Chemistry of materials, 2008-03, Vol.20 (5), p.1764-1772

2008

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Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn2O4 spinel

Physical review. B, 2018-02, Vol.97 (8)

2018

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Electronic Structure and Redox Properties of the Ti-Doped Zirconia (111) Surface

Journal of physical chemistry. C, 2010-09, Vol.114 (36), p.15403-15409

2010

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Simulating Mechanical Deformation in Nanomaterials with Application for Energy Storage in Nanoporous Architectures

ACS nano, 2009-10, Vol.3 (10), p.3308-3314

2009

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Interactions of xanthates of increasing chain length with pyrite surfaces: A DFT-D and microcalorimetry study

Applied surface science, 2023-01, Vol.607, p.154910, Article 154910

2023

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Amorphization and recrystallization study of lithium insertion into manganese dioxide

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (4), p.1307-1313

2011

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First Principles Study of Oxygen Adsorption on Li-MO 2 (M = Mn, Ti and V) (110) Surface

Journal of the Electrochemical Society, 2021-07, Vol.168 (7), p.70556

2021

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Adsorption mechanisms and effects of thiocarbamate collectors in the separation of chalcopyrite from pyrite minerals: DFT and experimental studies

Minerals engineering, 2022-01, Vol.176, p.107318, Article 107318

2022

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Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α‑Al2O3

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

Predicting the Electrochemical Properties of MnO2 Nanomaterials Used in Rechargeable Li Batteries: Simulating Nanostructure at the Atomistic Level

First principles study on stability of base and precious metals pentlandite-like compounds

Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4 spinel (0.000 < x < 0.375): a DFT+U-D3 study

Generating MnO2 Nanoparticles Using Simulated Amorphization and Recrystallization

Periodic modeling of zeolite Ti-LTA

Unravelling the Catalytic Activity of MnO2, TiO2, and VO2 (110) Surfaces by Oxygen Coadsorption on Sodium-Adsorbed MO2 {M = Mn, Ti, V}

Stability of NaO2 and LiO2 discharge products in metal-air batteries: density functional theory study

Materials modelling in the University of Limpopo

Reconstruction of Cooperite (PtS) Surfaces: A DFT-D+U Study

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

Thermodynamically accessible titanium clusters Ti N , N = 2-32

Engineering of TiN (N = 1 – 15) nanoclusters by doping osmium impurity

Structure of Surface Entrance Sites for Li Intercalation into TiO2 Nanoparticles, Nanosheets, and Mesoporous Architectures with Application for Li-Ion Batteries

Ab initio Studies of O2 Adsorption on (110) Nickel-Rich Pentlandite (Fe4Ni5S8) Mineral Surface

Computational study of bulk and surface properties on ruthenium oxide (RuO 2 )

The Displacive Phase Transition of Vanadium Dioxide and the Effect of Doping with Tungsten

Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn2O4 spinel

Electronic Structure and Redox Properties of the Ti-Doped Zirconia (111) Surface

Simulating Mechanical Deformation in Nanomaterials with Application for Energy Storage in Nanoporous Architectures

Interactions of xanthates of increasing chain length with pyrite surfaces: A DFT-D and microcalorimetry study

Amorphization and recrystallization study of lithium insertion into manganese dioxide

First Principles Study of Oxygen Adsorption on Li-MO 2 (M = Mn, Ti and V) (110) Surface

Adsorption mechanisms and effects of thiocarbamate collectors in the separation of chalcopyrite from pyrite minerals: DFT and experimental studies

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