| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption and inhibition behavior of imidazolium tetrafluoroborate derivatives as green corrosion inhibitors for carbon steel
|
Tian, Guocai
|
|
|
27 |
7 |
|
artikel
|
| 2 |
A first principle study of heme molecule as an active adsorbent for halogenated hydrocarbons
|
Suresh, Rahul
|
|
|
27 |
7 |
|
artikel
|
| 3 |
A review on the computational studies of the reaction mechanisms of CO2 conversion on pure and bimetals of late 3d metals
|
Kwawu, Caroline Rosemyya
|
|
|
27 |
7 |
|
artikel
|
| 4 |
Assessment of a numeric variational method for the solution of confined multielectron atoms
|
de Morais, Guilherme de Souza Tavares
|
|
|
27 |
7 |
|
artikel
|
| 5 |
Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells
|
Mubashar, Usama
|
|
|
27 |
7 |
|
artikel
|
| 6 |
Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study
|
Tayyab, Muhammad
|
|
|
27 |
7 |
|
artikel
|
| 7 |
Effect of the acyl-group length on the chemoselectivity of the lipase-catalyzed acylation of propranolol—a computational study
|
Doerr, Markus
|
|
|
27 |
7 |
|
artikel
|
| 8 |
Insights on a new sulfonamide chalcone with potential antineoplastic application
|
Wenceslau, Patricia R. S.
|
|
|
27 |
7 |
|
artikel
|
| 9 |
Investigation of kerogen thermal decomposition mechanisms and kinetics via ReaxFF molecular dynamics simulations
|
Hu, Shide
|
|
|
27 |
7 |
|
artikel
|
| 10 |
Modeling the hydroxylation of estragole via human liver cytochrome P450
|
Yadav, Rolly
|
|
|
27 |
7 |
|
artikel
|
| 11 |
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2
|
Ahmad, Sajjad
|
|
|
27 |
7 |
|
artikel
|
| 12 |
Photoinduced phenomena in water solution of melamine explaining the photostability of the compound
|
Delchev, Vassil B.
|
|
|
27 |
7 |
|
artikel
|
| 13 |
Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations
|
Brito, B. G. A.
|
|
|
27 |
7 |
|
artikel
|
| 14 |
Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation
|
Ghiasi, Mina
|
|
|
27 |
7 |
|
artikel
|
| 15 |
The adsorption of cathinone drug on the platinum decorated silicon carbide nanosheets: DFT studies
|
Lei, Yanni
|
|
|
27 |
7 |
|
artikel
|
| 16 |
The catalytic activity of PtnCum (n = 1–3, m = 0–2) clusters for methanol dehydrogenation to CO
|
Wang, Qing-Yun
|
|
|
27 |
7 |
|
artikel
|
| 17 |
Theoretical studies of novel high energy density materials based on oxadiazoles
|
Xia, Wenxin
|
|
|
27 |
7 |
|
artikel
|
| 18 |
Theoretical study of the chemical reactivity of a class of trivalent phosphorus derivatives towards polyhaloalkanes: DFT study
|
Barhoumi, Ali
|
|
|
27 |
7 |
|
artikel
|
| 19 |
Theoretical study on charge distribution in cetylpyridinium cationic surfactant
|
Fizer, Maksym
|
|
|
27 |
7 |
|
artikel
|
| 20 |
Theory for designing mechanically stable single- and double-walled SiGe nanopeapods
|
Albooyeh, Alireza
|
|
|
27 |
7 |
|
artikel
|
| 21 |
The study of spectroscopy and vibrational assignments of high nitrogen material 1,1′-azobis-1,2,3-triazole
|
Zhang, Wen-Jin
|
|
|
27 |
7 |
|
artikel
|
| 22 |
Tracing the acid-base catalytic properties of MON2O mixed oxides (M = Be, Mg, Ca; N = Li, Na, K) by theoretical calculations
|
Faron, Dawid
|
|
|
27 |
7 |
|
artikel
|
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