| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
An ab initio study of the electronic and optical properties of DNT-V, DNBDT-N, and TBBT-V derivatives
|
Lazaar, Koussai
|
|
|
43 |
C |
p.
|
artikel
|
| 2 |
A-site cation substitution in double perovskite oxides A 2 LuRuO 6 (A = Ba, Sr): Structural insights and promising optoelectronic properties
|
Sharma, Neha
|
|
|
43 |
C |
p.
|
artikel
|
| 3 |
Band alignment study of the Sr1-xCaxTaO2N / H2O interface for photoelectrochemical devices and hydrogen production
|
Briceño, R.C. Bastidas
|
|
|
43 |
C |
p.
|
artikel
|
| 4 |
Comparative DFT, NBO, and AIM studies on the sensing and adsorption abilities of simple and doped graphene nanosheets for phosphine gas
|
Tavakol, Hossein
|
|
|
43 |
C |
p.
|
artikel
|
| 5 |
Comprehensive analysis of the structural, electronic, half-metalic, and thermoelectric properties of the quaternary Heusler compounds CoMnPtAl and CoMnIrGe
|
Ketfi, Mourad
|
|
|
43 |
C |
p.
|
artikel
|
| 6 |
Computational design of lead halide perovskite heterostructures through iodide and bromide alloying
|
Djeradi, Sabrina
|
|
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43 |
C |
p.
|
artikel
|
| 7 |
Computational investigation of antimony-doped CsSnCl 3 halide perovskites: Insights into structural, electronic, optical, and photovoltaic performance analysis
|
Alemu, Mekuria Tsegaye
|
|
|
43 |
C |
p.
|
artikel
|
| 8 |
Computational investigation of Rb2ReX6 (X= Cl, Br, I) vacancy-ordered double perovskites: From structural stability to thermoelectric performance
|
El Goutni, Mohamed El Amine
|
|
|
43 |
C |
p.
|
artikel
|
| 9 |
Density functional theory to probe the structural and electronic properties of Pb2(PO4)2:x (x=Ce and V)
|
de Assunção, João Marcos Batista
|
|
|
43 |
C |
p.
|
artikel
|
| 10 |
DFT insights on the chloride double perovskites X2AuBiCl6 (X = K, Rb, and Cs) with semiconductor nature for PV and optoelectronic applications
|
Saad H.-E., M. Musa
|
|
|
43 |
C |
p.
|
artikel
|
| 11 |
DFT study of the effects of substitution of Pb by Ca, Co and Fe on the structural, electronic and optical properties of methylammonium and formamidinium lead chlorides
|
Jua, Carlson Ntum
|
|
|
43 |
C |
p.
|
artikel
|
| 12 |
Editorial Board
|
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43 |
C |
p.
|
artikel
|
| 13 |
Efficient Ruddlesden-popper (RP) perovskites as electron selective layers yielding over 20 % efficiency in MAPb(I1-xClx)3 based organic-inorganic perovskite solar cells: A DFT and SCAPS-1D investigations
|
Awais, Muhammad
|
|
|
43 |
C |
p.
|
artikel
|
| 14 |
Energetics, electronic structure and electric polarization of basal stacking faults in wurtzite GaN and ZnO
|
Benbedra, Abdesamed
|
|
|
43 |
C |
p.
|
artikel
|
| 15 |
Estimation of a room temperature magnetic refrigeration insights from ab-initio calculations and Monte Carlo simulations: TbGdO3 perovskite
|
Kadim, G.
|
|
|
43 |
C |
p.
|
artikel
|
| 16 |
Exploring optical isotropy in halide double perovskites X2MgCl4 (X = Na, K, Rb, and Cs) with anisotropic structures
|
Rumthao, Phamei
|
|
|
43 |
C |
p.
|
artikel
|
| 17 |
First-principles calculations of electronic and mechanical properties of magnesium indium intermetallic compounds
|
Sun, Liang
|
|
|
43 |
C |
p.
|
artikel
|
| 18 |
First-principles investigation of electronic, optical, and thermal properties of zintl phase MgX2N2 (X = Be, Ca, Sr) for optoelectronic applications: A DFT study
|
Hossain, Aslam
|
|
|
43 |
C |
p.
|
artikel
|
| 19 |
First-principles investigation of structural, electronic, optical, and elastic properties of Y2ZnX4 (X = S, Se) spinel compounds
|
Ullah, Amir
|
|
|
43 |
C |
p.
|
artikel
|
| 20 |
First-principles study of a MoS 2 /h-BN heterostructure with vacancy defects
|
Meftakhutdinov, R.M.
|
|
|
43 |
C |
p.
|
artikel
|
| 21 |
First-principles study on phase transition, atomic structure, electronic, and mechanical properties for MgCO3 polymorphs under high pressure
|
Zhao, Jian
|
|
|
43 |
C |
p.
|
artikel
|
| 22 |
In-depth study of double perovskite Sr 2 NiTaO 6 : Structural, electronic, thermoelectric, and spintronic properties for sustainable and high-performance applications
|
Ahsan, Junaid Ul
|
|
|
43 |
C |
p.
|
artikel
|
| 23 |
Insight into the role of (Y, Co) mono and codoping in BiFeO3: A comprehensive first-principles study on structural stability and photocatalytic activity
|
Mehra, Vidya
|
|
|
43 |
C |
p.
|
artikel
|
| 24 |
Lattice parameters and bulk modulus of SrTi1-x Mn x O3 perovskites: A comparison of exchange-correlation functionals with experimental validation
|
Lebeda, Miroslav
|
|
|
43 |
C |
p.
|
artikel
|
| 25 |
Pressure-guided band gap tuning from the ultraviolet to the visible region and enhancing optoelectronic features of inorganic AMgCl3 (A = Ga, In, and Tl) perovskites
|
Talukder, Md. Rabbi
|
|
|
43 |
C |
p.
|
artikel
|
| 26 |
Properties of OsIX-type Janus monolayer with (X= Cl and Br), a comparative DFT study
|
Barbosa, L.S.
|
|
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43 |
C |
p.
|
artikel
|
| 27 |
Selection criteria to parametrize the ab initio solid–liquid method for predicting melting temperatures
|
Saiz, Fernan
|
|
|
43 |
C |
p.
|
artikel
|
| 28 |
Structural, electronic and transport properties of CsGeX3 (X=Cl, Br, I) for energy storage and hybrid solar cell applications
|
Ayalew, Beyene Tesfaw
|
|
|
43 |
C |
p.
|
artikel
|
| 29 |
Structural, electronic, optic and thermoelectric properties of the Ca2H3Br compound: First-principles calculations
|
Idrissi, S.
|
|
|
43 |
C |
p.
|
artikel
|
| 30 |
Structural, mechanical, anisotropic, phonon, and thermodynamic properties of delafossite compounds KScS2 and RbScS2 under hydrostatic pressure
|
Arab, Fahima
|
|
|
43 |
C |
p.
|
artikel
|
| 31 |
Structural, optoelectronics and thermoelectric properties of K2AuSbX6 (X = Cl, Br, I) halide double perovskites; DFT study
|
Nawaz, Saqib
|
|
|
43 |
C |
p.
|
artikel
|
| 32 |
The effect of pressure on the structural, electronic, optical and mechanical properties of lead-free ASnBr 3 (A = Na, K, Rb, Cs) perovskites for solar technologies: First principles calculations
|
Ramlina Vamhindi, Berthelot S.D.
|
|
|
43 |
C |
p.
|
artikel
|
| 33 |
Tuning the optical properties of chemically hydrogenated Si(10,10) nanotubes: A first-principles study
|
Liu, Hsin-Yi
|
|
|
43 |
C |
p.
|
artikel
|
| 34 |
Unveiling the magneto-electronic and thermo-elastic properties of orthorhombic XNpO3 (X = K, Na, Rb)Perovskites: A first-principles study
|
Rahmani, Rabia
|
|
|
43 |
C |
p.
|
artikel
|
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