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Showing 10 out of a total of 62 results for community: Natural and Agricultural Sciences.
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Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene : a first principles study
Olaniyan, Okikiola
;
Mapasha, Refilwe Edwin
;
Momodu, Damilola Y.
;
Madito, M.J. (Moshawe)
;
Kahleed, A.A.
;
Ugbo, F.U.
;
Bello, Abdulhakeem
;
Barzegar, Farshad
;
Oyedotun, Kabir Oyeniran
;
Manyala, Ncholu I.
(
Royal Society of Chemistry
,
2016-09
)
Ab initio studies of isolated hydrogen vacancies in graphane
Mapasha, Refilwe Edwin
;
Molepo, Mahlanga P.
;
Chetty, Nithaya
(
Elsevier
,
2016-05
)
The carbon-substitutional-carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations
Ouma, C.N.M.
;
Meyer, Walter Ernst
(
Elsevier
,
2016-06
)
Ab initio study of the effect of hydrogen passivation on boron-oxygen-carbon related defect complexes in silicon
Abdurrazaq, Abdulgaffar
;
Raji, Abdulrafiu T.
;
Meyer, Walter Ernst
(
Elsevier
,
2020-05
)
Conformation analysis of triphenylphosphine in trans and cis triphenylphosphine-substituted Fischer carbene complexes
Landman, Marile
;
Levell, Tamzyn J.
;
Van Rooyen, Petrus H.
;
Conradie, Jeanet
(
Elsevier
,
2014-05
)
Defect charge states in Si doped hexagonal boron-nitride monolayer
Mapasha, Refilwe Edwin
;
Molepo, Mahlanga P.
;
Andrew, Richard Charles
;
Chetty, Nithaya
(
IOP Publishing
,
2016-02
)
A first principle hybrid functional calculation of TmGe 3+-VGe defect complexes in germanium
Igumbor, Emmanuel
;
Mapasha, Refilwe Edwin
;
Andrew, Richard Charles
;
Meyer, Walter Ernst
(
Elsevier
,
2016-09
)
Ab-initio study of germanium di-interstitial using a hybrid functional (HSE)
Igumbor, Emmanuel
;
Ouma, C.N.M.
;
Webb, Geoffrey
;
Meyer, Walter Ernst
(
Elsevier
,
2016-01
)
Rare earth interstitial-complexes in Ge : hybrid density functional studies
Igumbor, Emmanuel
;
Omotoso, Ezekiel
;
Danga, Helga Tariro
;
Tunhuma, Shandirai Malven
;
Meyer, Walter Ernst
(
Elsevier
,
2017-10
)
Rare earth substitutional impurities in germanium : a hybrid density functional theory study
Igumbor, Emmanuel
;
Omotoso, Ezekiel
;
Tunhuma, Shandirai Malven
;
Danga, Helga Tariro
;
Meyer, Walter Ernst
(
Elsevier
,
2017-10
)
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Author
Mapasha, Refilwe Edwin (20)
Conradie, Jeanet (16)
Van Rooyen, Petrus H. (15)
Meyer, Walter Ernst (14)
Landman, Marile (12)
Igumbor, Emmanuel (11)
Chetty, Nithaya (8)
Conradie, Marrigje M. (6)
Malan, F.P. (Frederick) (5)
Andriambelaza, Noeliarinala Felana (4)
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Density functional theory (DFT) (62)
Charge state (11)
Formation energy (11)
Fischer carbene (9)
Defects (7)
Electronic properties (6)
Electronic structure (6)
Energy gap (6)
Quantum theory of atoms in molecules (QTAIM) (6)
Natural bond orbital (NBO) (5)
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2020 - 2024 (13)
2010 - 2019 (49)
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