| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on the potential application of metal-encapsulated B12N12 nanocage for efficient removal of gemifloxacin in aqueous medium
|
Shabavi, Zahra Mashak
|
|
|
1234 |
C |
p.
|
artikel
|
| 2 |
Adsorption performance of SF6 decomposition (SO2, SOF2, SO2F2) upon transition metal (Pt, Pd, Rh) modified GaSe monolayer
|
Jiang, Tianyan
|
|
|
1234 |
C |
p.
|
artikel
|
| 3 |
Alkali metal decorated BC3 monolayer as sensing material for warfare agents
|
Munsif, Sajida
|
|
|
1234 |
C |
p.
|
artikel
|
| 4 |
A new investigation into the regioselectivity and stereoselectivity of the reaction between di-methyl nitrone and fluorinated alkenes: DFT, independent gradient model, and molecular docking
|
Rafik, Amine
|
|
|
1234 |
C |
p.
|
artikel
|
| 5 |
Atmospheric reaction of chlorine radical and cyclic amide: A theoretical approach
|
Samai, Salima
|
|
|
1234 |
C |
p.
|
artikel
|
| 6 |
Atomic-scale nucleation pathways of MgAl2O4 particle in molten steel
|
Zhang, Hongwei
|
|
|
1234 |
C |
p.
|
artikel
|
| 7 |
Design strategy of microbially produced semiconductor maquettes of Cu2Se4SnZn8 + crystal alloy for enhanced harmonic generations
|
Hassan, Abrar U.
|
|
|
1234 |
C |
p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
|
1234 |
C |
p.
|
artikel
|
| 9 |
Evaluation of the CO2 reduction reaction using Mn and Cr single atom catalysts implanted on the g-C3N4 (heptazine): A DFT study
|
Masiha, Azadeh
|
|
|
1234 |
C |
p.
|
artikel
|
| 10 |
Improved efficiency and stability for acridine orange sensitizers by adding electron donating/accepting π-linker moieties
|
TAOUTI, Mohammed Madani
|
|
|
1234 |
C |
p.
|
artikel
|
| 11 |
Molecular mechanism for the absorption of ketone volatile organic compounds by ionic liquids
|
Wu, Tianzhao
|
|
|
1234 |
C |
p.
|
artikel
|
| 12 |
Optoelectronic properties of acceptor fine-tuning via benzothiadiazole efficient D-A-A-based materials for solar cells with non-linear optical activity by TD-DFT method
|
Arunkumar, Ammasi
|
|
|
1234 |
C |
p.
|
artikel
|
| 13 |
Predicting high performance optoelectronic attributes containing iso-indacenodithiophene-based photovoltaic materials for future solar cell technology
|
Farooq, Afsa
|
|
|
1234 |
C |
p.
|
artikel
|
| 14 |
Pressure-induced phase transformation and mechanical stability of HfAl2
|
Xie, Xusheng
|
|
|
1234 |
C |
p.
|
artikel
|
| 15 |
Structural, electronic, thermoelectric, thermodynamic, and elastic properties of XPH2 (X = Li, Na, K) for hydrogen storage application: A first principle study
|
Abdul Shakoor, Saba
|
|
|
1234 |
C |
p.
|
artikel
|
| 16 |
Structural parameters, electronic structure, Magnetic, and mechanical properties of half-metallic Full-Heusler compound Cr2VAs: A density functional theory study
|
Belhadj, M.E.A.
|
|
|
1234 |
C |
p.
|
artikel
|
| 17 |
Study on the adsorption of 2,4-dichlorophenoxyacetic acid on silver doped carbon nanotube using tight-binding quantum chemical method
|
Thi Be, Pham
|
|
|
1234 |
C |
p.
|
artikel
|
| 18 |
The ability of C70 doped nanocage to identify the metronidazole drug: Electronic study via DFT
|
Zabibah, Rahman S.
|
|
|
1234 |
C |
p.
|
artikel
|
| 19 |
The first step of polycyclic aromatic hydrocarbon growth – A case study of hydrogen abstractions by •H, •OH, and •CH3 radical
|
Reizer, Edina
|
|
|
1234 |
C |
p.
|
artikel
|
| 20 |
Theoretical study of the oxygen ion conductivity and modeling new hollandite-type structures LnM6O12 (Ln = Pr, Nd; M = Ti, Nb, Mo)
|
Kabanova, Natalia A.
|
|
|
1234 |
C |
p.
|
artikel
|
| 21 |
Ti2XCl2 (X = C and N), TiVCCl2 and V2CFTx (Tx = F and Cl) MXenes a DFT-D study
|
Francisco-Santiago, Pedro
|
|
|
1234 |
C |
p.
|
artikel
|
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