| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative DFT study of the interaction between Au-functionalized MoS2 and WSe2 monolayers and mercaptopyridine drugs: Applications to efficient drug delivery
|
Qasse, Laith Yassen
|
|
|
1245 |
C |
p.
|
artikel
|
| 2 |
Adsorption and gas-sensing performance of sulfur gases on SnS/GeSe heterojunction
|
Liu, En-Zhi
|
|
|
1245 |
C |
p.
|
artikel
|
| 3 |
Aluminum clusters graphene supported a DFT-based genetic algorithm study
|
Rodríguez-Quintero, Camilo
|
|
|
1245 |
C |
p.
|
artikel
|
| 4 |
Caffeine as a stabilizer in Novel Hydroxypropyl-β-cyclodextrin/Axitinib Drug-Delivery Systems: A computational study
|
Wang, Yeng-Tseng
|
|
|
1245 |
C |
p.
|
artikel
|
| 5 |
Deciphering the mechanism and selectivities of the reactions of mesitonitrile oxide with 1,5-Dimethyl-6-methylenetricyclo[3.2.1.02,7]oct-3-en-8-one Derivatives: A computational approach
|
Tawiah, Anthony
|
|
|
1245 |
C |
p.
|
artikel
|
| 6 |
Design and screening on D-A-π-A type sensitizers for dye-sensitized solar cells: Effects of various donors on photovoltaic performances
|
Ran, Xuzhou
|
|
|
1245 |
C |
p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
|
1245 |
C |
p.
|
artikel
|
| 8 |
Encapsulation effects on the structure and stability of O3, SO2, S2O, and S3 in C60, C70, and C80 fullerenes.
|
Sharma, Vishal
|
|
|
1245 |
C |
p.
|
artikel
|
| 9 |
Evaluation of Sb/Bi heterostructure as anode material for Li/Na/K-ion intercalation batteries: A DFT study
|
Anwar, Maida
|
|
|
1245 |
C |
p.
|
artikel
|
| 10 |
Exploration of the remarkable Second-Order nonlinear optical response of new POM-Cyclometalated platinum complexes
|
Al-Yasari, Ahmed
|
|
|
1245 |
C |
p.
|
artikel
|
| 11 |
First-principles calculations to investigate electronic, optical, mechanical and thermoelectric properties of lead-free halide double perovskites Na2InBiX6 (X = cl, Br and I) for optoelectronic and thermoelectric applications
|
Yasin, Saman
|
|
|
1245 |
C |
p.
|
artikel
|
| 12 |
First-principles study of NO2 adsorption on noble metals doped SnS2/SnSe2 heterostructure
|
Chen, Guo-Xiang
|
|
|
1245 |
C |
p.
|
artikel
|
| 13 |
Improving the electronic and optical properties of silicene by doping with transition metals – A DFT investigation
|
Kalpana Devi, P.
|
|
|
1245 |
C |
p.
|
artikel
|
| 14 |
In silico insights into the structural and electronic properties of cobalt coordination compounds obtained from Schiff bases with bulky fragments
|
Panova, Elizaveta V.
|
|
|
1245 |
C |
p.
|
artikel
|
| 15 |
Numerical simulation of space charge transport properties of polypropylene laminated paper
|
Chen, Xi
|
|
|
1245 |
C |
p.
|
artikel
|
| 16 |
Peptide conformation search using fragment splicing and tiered energy models
|
Li, Zhifeng
|
|
|
1245 |
C |
p.
|
artikel
|
| 17 |
Reactive molecular dynamics simulation of the carbendazim degradation induced by reactive oxygen plasma species
|
Mishra, Ruchi
|
|
|
1245 |
C |
p.
|
artikel
|
| 18 |
Theoretical insights on the extraction separation of Am(III)/ Eu(III) based on four different nitrogen-containing symmetrical coordination skeleton ligands
|
Dai, Lin
|
|
|
1245 |
C |
p.
|
artikel
|
| 19 |
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions
|
Ma, Liang-Cai
|
|
|
1245 |
C |
p.
|
artikel
|
| 20 |
Thermochemistry of demethylation of methoxy groups in aromatic compounds: Applicability of DFT, G4, and G4(MP2) methods
|
Kováčová, Andrea
|
|
|
1245 |
C |
p.
|
artikel
|
| 21 |
Tuning the optical and photocatalytic properties of hexagonal boron nitride through Fe and co doping: A DFT study
|
Bouziani, M.
|
|
|
1245 |
C |
p.
|
artikel
|
| 22 |
Unraveling the mechanism, regioselectivity, and stereoselectivity of [3 + 2] cycloaddition reactions for anticancer spirooxindole derivatives: A density functional theory study
|
Zaki, Khadija
|
|
|
1245 |
C |
p.
|
artikel
|
| 23 |
Weak interaction in halogen bonding systems: A challenge to the accuracy of the theoretical models
|
Ren, Qing
|
|
|
1245 |
C |
p.
|
artikel
|
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