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The effect of vanadium on the magnetic and mechanical properties of B2 FeCo alloy: a DFT approach

Journal of the South African Institute of Mining and Metallurgy, 2024-05, Vol.124 (5), p.263-267

2024

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Formation of garnet-type Li7La3Zr2O12 nanoparticles as an alternative structural stabilization route

Suid-Afrikaanse tydskrif vir natuurwetenskap en tegnologie, 2022-01, Vol.40 (1), p.27-30

2022

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The effect of niobium doping on lithium manganese oxide surfaces, LiMn2-xNbxO4: DFT study

Suid-Afrikaanse tydskrif vir natuurwetenskap en tegnologie, 2022-01, Vol.40 (1), p.22-26

2022

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Structural and electronic properties of β-MnO2 employing DFTB technique

Suid-Afrikaanse tydskrif vir natuurwetenskap en tegnologie, 2022-01, Vol.40 (1), p.133-136

2022

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Formation of garnet-type Li7La3Zr2O12 nanoparticles as an alternative structural stabilization route

Suid-Afrikaanse tydskrif vir natuurwetenskap en tegnologie, 2022-01, p.27-30

2022

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Computational modelling studies for high temperature monazite systems

Suid-Afrikaanse tydskrif vir natuurwetenskap en tegnologie, 2022-01, Vol.40 (1), p.56-59

2022

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Adsorption-desorption of F2 diatomic molecule on Ti (100) surface at different coverages

Suid-Afrikaanse tydskrif vir natuurwetenskap en tegnologie, 2022-01, Vol.40 (1), p.200-204

2022

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The effect of doping with pt impurity on ti clusters: a density functional theory study

Suid-Afrikaanse tydskrif vir natuurwetenskap en tegnologie, 2022-01, Vol.40 (1), p.75-78

2022

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Structural and stability of B2 FeCo1-XVX and Fe1-XCoVX systems: Cluster expansion approach

Suid-Afrikaanse tydskrif vir natuurwetenskap en tegnologie, 2022-01, Vol.40 (1), p.98-101

2022

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Density functional theory study of MnO2, TiO2 and VO2

Suid-Afrikaanse tydskrif vir natuurwetenskap en tegnologie, 2022-01, Vol.40 (1), p.118-120

2022

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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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Modeling the Surface Structure and Reactivity of Pyrite: Introducing a Potential Model for FeS2

The journal of physical chemistry. B, 2000-08, Vol.104 (33), p.7969-7976

2000

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Spectroscopic and computer modelling studies of mixed-cation superionic fluorites

Journal of physics. Condensed matter, 2005-10, Vol.17 (41), p.6575-6586

2005

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Atomistic simulation of the structure and elastic properties of pyrite (FeS 2 ) as a function of pressure

Physics and chemistry of minerals, 2003-11, Vol.30 (10), p.615-619

2003

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Ab initio calculation of the voltage profile for LiC6

Solid state ionics, 2003-03, Vol.159 (1-2), p.21-23

Kganyago, K

2003

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Structure and properties of ilmenite from first principles

Physical review. B, Condensed matter and materials physics, 2005-02, Vol.71 (7), p.075202.1-075202.9, Article 075202

2005

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First-principles studies of Fe-Al-X (X=Pt, Ru) alloys

Journal of the South African Institute of Mining and Metallurgy, 2017-10, Vol.117 (10), p.963

2017

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Effects of Local and Gradient-Corrected Density Approximations on the Prediction of the Intralayer Lattice Distance c, in Graphite and LiC6

Molecular simulation, 1999-01, Vol.22 (1), p.39-49

1999

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High-temperature elastic constants of yttrium aluminum garnet

Journal of applied physics, 1993-06, Vol.73 (11), p.7298-7301

1993

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Behavior of elastic constants, refractive index, and lattice parameter of cubic zirconia at high temperatures

Journal of applied physics, 1993-06, Vol.73 (11), p.7268-7274

1993

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Atomistic simulation of gas phase atoms with RADII through polysiloxane

Radiation effects and defects in solids, 2001-12, Vol.156 (1-4), p.341-346

2001

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Brillouin scattering studies and computational simulations of the elastic properties of pyrite (FeS2) at high temperatures

Physica status solidi. C, 2004-11, Vol.1 (11), p.3073-3076

2004

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Internal Relaxation, Band Gaps and Elastic Constant Calculations of FeS2

Molecular simulation, 1999-01, Vol.22 (1), p.31-37

1999

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Electronic Structure of Platinum-Group Minerals: Prediction of Semiconductor Band Gaps

Molecular simulation, 1999-02, Vol.22 (1), p.23-30

1999

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Investigation of the superionic behaviour of BaF2(x mol% LaF3) by Raman and Brillouin scattering and molecular dynamics simulations

Radiation effects and defects in solids, 2002, Vol.157 (6-12), p.783-788

2002

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The effect of vanadium on the magnetic and mechanical properties of B2 FeCo alloy: a DFT approach

Formation of garnet-type Li7La3Zr2O12 nanoparticles as an alternative structural stabilization route

The effect of niobium doping on lithium manganese oxide surfaces, LiMn2-xNbxO4: DFT study

Structural and electronic properties of β-MnO2 employing DFTB technique

Formation of garnet-type Li7La3Zr2O12 nanoparticles as an alternative structural stabilization route

Computational modelling studies for high temperature monazite systems

Adsorption-desorption of F2 diatomic molecule on Ti (100) surface at different coverages

The effect of doping with pt impurity on ti clusters: a density functional theory study

Structural and stability of B2 FeCo1-XVX and Fe1-XCoVX systems: Cluster expansion approach

Density functional theory study of MnO2, TiO2 and VO2

Generating MnO2 Nanoparticles Using Simulated Amorphization and Recrystallization

Modeling the Surface Structure and Reactivity of Pyrite: Introducing a Potential Model for FeS2

Spectroscopic and computer modelling studies of mixed-cation superionic fluorites

Atomistic simulation of the structure and elastic properties of pyrite (FeS 2 ) as a function of pressure

Ab initio calculation of the voltage profile for LiC6

Structure and properties of ilmenite from first principles

First-principles studies of Fe-Al-X (X=Pt, Ru) alloys

Effects of Local and Gradient-Corrected Density Approximations on the Prediction of the Intralayer Lattice Distance c, in Graphite and LiC6

High-temperature elastic constants of yttrium aluminum garnet

Behavior of elastic constants, refractive index, and lattice parameter of cubic zirconia at high temperatures

Atomistic simulation of gas phase atoms with RADII through polysiloxane

Brillouin scattering studies and computational simulations of the elastic properties of pyrite (FeS2) at high temperatures

Internal Relaxation, Band Gaps and Elastic Constant Calculations of FeS2

Electronic Structure of Platinum-Group Minerals: Prediction of Semiconductor Band Gaps

Investigation of the superionic behaviour of BaF2(x mol% LaF3) by Raman and Brillouin scattering and molecular dynamics simulations

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