| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab-initio investigation of the structural stability, electronic and optical properties of the LiBO2 compound by using the G0W0+BSE approach
|
Zebarjad, Sara
|
|
|
34 |
C |
p.
|
artikel
|
| 2 |
A comparative DFT study of electronic and optical properties of Pb/Cd-doped LaVO4 and Pb/Cd-LuVO4 for electronic device applications
|
Jameel, Muhammad Hasnain
|
|
|
34 |
C |
p.
|
artikel
|
| 3 |
A DFT insight into structural, mechanical, elasto-acoustic, and anisotropic properties of AePdH3 (Ae = Ca, Sr, Ba) perovskites under pressure
|
Shah, M.A.H.
|
|
|
34 |
C |
p.
|
artikel
|
| 4 |
Analyzing the physical properties of perovskite oxides BaMO3 (M = Ru, Os) for predicting potential applications
|
Hossain, Khandaker Monower
|
|
|
34 |
C |
p.
|
artikel
|
| 5 |
Anisotropic elastic properties of triclinic 2D materials using density functional theory with application to rhenium disulfide
|
Maalouf, Serge R.
|
|
|
34 |
C |
p.
|
artikel
|
| 6 |
Band alignment study at the SrTaO2N / H2O interface varying lattice constants and surface termination from first-principles calculations
|
Bastidas Briceño, R.C.
|
|
|
34 |
C |
p.
|
artikel
|
| 7 |
DFT study of cubic, tetragonal and trigonal structures of KGeCl3 perovskites for photovoltaic applications
|
Namisi, Mauwa .M
|
|
|
34 |
C |
p.
|
artikel
|
| 8 |
DFT study of structural, electronic and optical properties of Hg3S2Br2 crystal
|
Bokotey, O.V.
|
|
|
34 |
C |
p.
|
artikel
|
| 9 |
Dispersion-correction density functional theory (DFT+D) and spin-orbit coupling (SOC) method into the structural, electronic, optical and mechanical properties of CH3NH3PbI3
|
Mohd Zaki, Nur Hamizah
|
|
|
34 |
C |
p.
|
artikel
|
| 10 |
Electronic, mechanical, and optical properties of BP nanotubes: A first-principles study
|
da Rocha, V.N.
|
|
|
34 |
C |
p.
|
artikel
|
| 11 |
Electronic structure, magnetic and thermodynamic properties of yttrium based half Heusler alloys YXZ (X = Fe, Co, Cr; Z = As, Sb): A first principles study
|
Dharmaraj, P.
|
|
|
34 |
C |
p.
|
artikel
|
| 12 |
Electronic, thermodynamic, optical and photocatalytic properties of GaAgO2 and AlAgO2 compounds scrutinized via a systemic hybrid DFT
|
Munshi, Md. Rajib
|
|
|
34 |
C |
p.
|
artikel
|
| 13 |
First principles thermoelectric performance calculations of TiN, ZnS, and Ag2Se at low temperatures
|
Allen, J.B.
|
|
|
34 |
C |
p.
|
artikel
|
| 14 |
Investigation of electronic, optical, and thermoelectric properties of half-metallic spinel X2NO4 (X=B, Al): First-principles calculations
|
Al-Reyahi, Anas Y.
|
|
|
34 |
C |
p.
|
artikel
|
| 15 |
Mechanical and optoelectronic properties of ternary telluride NbFeTe2: A DFT approach
|
Aktary, M.
|
|
|
34 |
C |
p.
|
artikel
|
| 16 |
Phase transition dielectric properties in order–disorder antiferroelectric NH 4 (H 2 PO 4 ) (ADP) crystal
|
Khan, Muzaffar Iqbal
|
|
|
34 |
C |
p.
|
artikel
|
| 17 |
Study of Bi2CaX2 (X=Mg and Mn) compounds: A first-principle approach
|
Jabar, A.
|
|
|
34 |
C |
p.
|
artikel
|
| 18 |
Temperature dependent mechanical properties of MAB phase Fe2AlB2
|
Wang, Qingchun
|
|
|
34 |
C |
p.
|
artikel
|
| 19 |
Theoretical investigation of phonon modes related to first Brillouin zone centre and properties of double perovskites Ba2MWO6 (M=Mg, Zn, Cd)
|
Kushwaha, A.K.
|
|
|
34 |
C |
p.
|
artikel
|
| 20 |
Theoretical study on spintronic and optical property prediction of doped magnetic Borophene
|
Koley, S.
|
|
|
34 |
C |
p.
|
artikel
|
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