| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparison of CO oxidation on cleaned ZnO (101¯0) surface and defective ZnO (101¯0) surface using density functional theory studies
|
Cong, Vo Thanh
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28 |
1 |
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artikel
|
| 2 |
Ca functionalized N-doped porphyrin-like porous C60 as an efficient material for storage of molecular hydrogen
|
Esrafili, Mehdi D.
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28 |
1 |
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artikel
|
| 3 |
Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study
|
Sayiner, Hakan S.
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28 |
1 |
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artikel
|
| 4 |
Combination multi-nitrogen with high heat of formation: theoretical studies on the performance of bridged 1,2,4,5-tetrazine derivatives
|
Zeng, Lian
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28 |
1 |
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artikel
|
| 5 |
Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study
|
Narváez, Wilmer Esteban Vallejo
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28 |
1 |
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artikel
|
| 6 |
DFT study on the gold(I)-catalyzed cycloaddition and rearrangement reactions of allene-containing allylic silyl ether
|
Zhao, YaMei
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28 |
1 |
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artikel
|
| 7 |
Electronic properties and reactivity of oxidized graphene nanoribbons and their interaction with phenol
|
Guevara-Martínez, Santiago José
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28 |
1 |
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artikel
|
| 8 |
Essential features for antioxidant capacity of ascorbic acid (vitamin C)
|
Santos, Kelton L. B.
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28 |
1 |
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artikel
|
| 9 |
How can the cisplatin analogs with different amine act on DNA during cancer treatment theoretically?
|
Rahiminezhad, Arezo
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28 |
1 |
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artikel
|
| 10 |
Icosahedral cluster formation in Ni-based hydrogen separation amorphous membranes and the effect of hydrogenation—a first principles structural study
|
Hulyalkar, Madhura
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28 |
1 |
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artikel
|
| 11 |
Influence of donor–acceptor groups on the electrical and optical properties of C50 fullerene
|
Ayoubikaskooli, Ali
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28 |
1 |
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artikel
|
| 12 |
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer
|
Rasul, Hezha O.
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28 |
1 |
|
artikel
|
| 13 |
In silico studies of interactions of peptide-conjugated cholesterol metabolites and betulinic acid with EGFR, LDR, and N-terminal fragment of CCKA receptors
|
Bashant, Madeline M.
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28 |
1 |
|
artikel
|
| 14 |
Mixing ReaxFF parameters for transition metal oxides using force-matching method
|
Włodarczyk, Adam
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28 |
1 |
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artikel
|
| 15 |
Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells
|
Yasmeen, Fareeha
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28 |
1 |
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artikel
|
| 16 |
Probing the self-diffusion process in Aluminium
|
Mokkath, Junais Habeeb
|
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28 |
1 |
|
artikel
|
| 17 |
Quenching of magnetism in NaO2 due to electrostatic interaction induced partial orbital ordering
|
Biswas, Sarajit
|
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28 |
1 |
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artikel
|
| 18 |
Screening cyclooxygenase-2 inhibitors from Allium sativum L. compounds: in silico approach
|
Sadeghi, Morteza
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28 |
1 |
|
artikel
|
| 19 |
Selective adsorption and dissociation of NO, NO2, and N2O molecules on Si-doped haeckelite boron nitride nanotube: an investigation for sensitive molecular sensors and catalysts
|
Hassanpour, Akbar
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28 |
1 |
|
artikel
|
| 20 |
Selectivity mechanism of phosphodiesterase isoform inhibitor through in silico investigations
|
Huang, Junhao
|
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28 |
1 |
|
artikel
|
| 21 |
Specific interactions between the alkaline protease of P. aeruginosa and its natural peptide inhibitor: ab initio molecular simulations
|
Saito, Ryosuke
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28 |
1 |
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artikel
|
| 22 |
Structural stability, elasticity, thermodynamics, and electronic structures of L12-type Ni3X (X = Al, Ti, V, Nb) phases under external pressure condition
|
Wu, Y. H.
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28 |
1 |
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artikel
|
| 23 |
Synthesis, spectroscopic, DFT, and molecular docking studies on 1,4-dihydropyridine derivative compounds: a combined experimental and theoretical study
|
Karthick, R.
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28 |
1 |
|
artikel
|
| 24 |
The deleterious impact of a non-synonymous SNP on protein structure and function is apparent in hypertension
|
Sharma, Kavita
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28 |
1 |
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artikel
|
| 25 |
Theoretical investigation complexation characteristics and UV–Vis absorption spectral properties of CdTe QDs with four capping agents
|
Yang, Qinghong
|
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28 |
1 |
|
artikel
|
| 26 |
The study of boron-nitride nanotube behavior as an atomic nano-pump for biomedicine applications
|
Sabetvand, Roozbeh
|
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28 |
1 |
|
artikel
|
| 27 |
Three types of noncovalent interactions studied between pyrazine and XF
|
Wu, Junyong
|
|
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28 |
1 |
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artikel
|
| 28 |
Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight
|
R, Deeksha
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28 |
1 |
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artikel
|
| 29 |
Uniaxial tensile deformation and fracture process of structures forming by unsaturated intercalation of amine molecule into C–S–H gel
|
Sun, Dawei
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|
28 |
1 |
|
artikel
|
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