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A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D-TiC/2D-Mo2TiC composite material
Kiarii, EM
;
Govender, Krishna
;
Mamo, MA
;
Govender, PP
(
Springer
,
2018-10
)
Tuning the aqueous solubility, chemical reactivity and absorption wavelength of azo dye through systematic adjustment of molecular charge density: A DFT study
Wahab, OO
;
Olasunkanmi, LO
;
Govender, Krishna
;
Govender, PP
(
Taylor and Francis Online
,
2019-06
)
A DFT study of disperse yellow 119 degradation mechanism by hydroxyl radical attack
Wahab, OO
;
Olasunkanmi, LO
;
Govender, Krishna
;
Govender, PP
(
Wiley
,
2018-12
)
A novel approach to solving the generalized inverse Frobenius-Perron problem
McDonald, Andre M
;
Van Wyk, M
(
2020-10
)
Ab initio calculation of the voltage profile for LiC6
Kganyago, KR
;
Ngoepe, PE
;
Catlow, CRA
(
Elsevier Science BV
,
2003-03
)
Study on the interactions of Ag nanoparticles with low molecular weight organic matter using first principles calculations
Nyangiwe, Nangamso N
;
Ouma, CN
;
Musee, N
(
Elsevier
,
2017-10
)
Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms
Tokarev, A
;
Avdeenkov, AV
;
Langmi, Henrietta W
;
Bessarabov, DG
(
John Wiley & Sons
,
2015-03
)
Computational study of the mechanistic pathway of hydroxyl radical-initiated degradation of disperse red 73 dye
Wahab, OO
;
Olasunkanmi, LO
;
Govender, Krishna K
;
Govender, PP
(
2022-02
)
Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach
Miya, LE
;
Sithole, ME
;
Modiba, Rosinah
(
2021-12
)
Adsorption of NH3 and NO2 molecules on sn-doped and undoped ZnO (101) surfaces using density functional theory
Dima, Ratshilumela S
;
Tshwane, David M
;
Shingange, Katekani
;
Modiba, Rosinah
;
Maluta, NE
;
Maphanga, Rapela R
(
2022
)
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