| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A combined experimental and computational investigation of the binary mixtures of 2-methylcyclohexanol and isobutanol
|
Fakhri, Zahra
|
|
|
32 |
4 |
p. 1459-1472
|
artikel
|
| 2 |
A combined structure-based pharmacophore modeling and 3D-QSAR study on a series of N-heterocyclic scaffolds to screen novel antagonists as human DHFR inhibitors
|
Hariri, Safoura
|
|
|
32 |
4 |
p. 1571-1588
|
artikel
|
| 3 |
A comparative study of interplay effects between the cation-π and intramolecular hydrogen bond interactions in the various complexes of methyl salicylate with Mn+, Fe2+, Co+, Ni2+, Cu+, and Zn2+ cations
|
Pirgheibi, Mahsa
|
|
|
32 |
4 |
p. 1529-1539
|
artikel
|
| 4 |
A first principle study of hydrogen storage in titanium-doped small carbon clusters (C2nTin, n = 2–6)
|
Sahoo, Rakesh K.
|
|
|
32 |
4 |
p. 1673-1683
|
artikel
|
| 5 |
Analysis of the nature of interaction between AlN nanocage and ibuprofen using quantum chemical study
|
Wei, Yu
|
|
|
32 |
4 |
p. 1685-1692
|
artikel
|
| 6 |
Applications of Hückel-Su-Schrieffer-Heeger method
|
Kwapisz, Jan H.
|
|
|
32 |
4 |
p. 1393-1406
|
artikel
|
| 7 |
Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study
|
El-Mageed, H. R. Abd
|
|
|
32 |
4 |
p. 1415-1430
|
artikel
|
| 8 |
Correction to: Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis
|
Hazarika, Rituparna
|
|
|
32 |
4 |
p. 1717
|
artikel
|
| 9 |
Density functional theory investigation on the degradation mechanisms of 3-nitro-1,2,4-triazol-5-one (NTO) in water
|
Wang, Jing
|
|
|
32 |
4 |
p. 1357-1363
|
artikel
|
| 10 |
DFT study of carbaryl pesticide adsorption on vacancy and nitrogen-doped graphene decorated with platinum clusters
|
Mandeep,
|
|
|
32 |
4 |
p. 1541-1551
|
artikel
|
| 11 |
Electronic structures, bonding, and spin state energetics of biomimetic mononuclear and bridged dinuclear iron complexes: a computational examination
|
Monika,
|
|
|
32 |
4 |
p. 1473-1488
|
artikel
|
| 12 |
Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis
|
Hazarika, Rituparna
|
|
|
32 |
4 |
p. 1701-1715
|
artikel
|
| 13 |
Fighting cancer with translation inhibitors: a quantum mechanics view on the complex between the antitumor marine alkaloid agelastatin A and the yeast 80S ribosome
|
Pietra, Francesco
|
|
|
32 |
4 |
p. 1407-1414
|
artikel
|
| 14 |
H2 storage and equilibrium isotope effect for Be, Li, and Ti-doped closoborate complexes
|
Konda, Ravinder
|
|
|
32 |
4 |
p. 1489-1504
|
artikel
|
| 15 |
Mechanism investigation on the reaction of methylmethoxy radical with nitrogen monoxide
|
Guan, Yulei
|
|
|
32 |
4 |
p. 1563-1570
|
artikel
|
| 16 |
Metal-catalyzed aziridination of alkenes by organic azides: a mechanistic DFT investigation
|
Devi, Shougaijam Premila
|
|
|
32 |
4 |
p. 1431-1449
|
artikel
|
| 17 |
Methane adsorption properties of N-doped graphdiyne: a first-principles study
|
Xu, Wenhui
|
|
|
32 |
4 |
p. 1517-1527
|
artikel
|
| 18 |
Michael addition of ethyl anthranilate and phenyl monothioanthranilate to acetylenic esters: experimental and theoretical results
|
Sharma, Pratibha
|
|
|
32 |
4 |
p. 1611-1618
|
artikel
|
| 19 |
Our science and the Covid-19 pandemic—Katalin Karikó’s research idea and her perseverance
|
Hargittai, Istvan
|
|
|
32 |
4 |
p. 1353-1356
|
artikel
|
| 20 |
1,2,5-Oxadiazole-1,2,3,4-tetrazole-based high-energy materials: molecular design and screening
|
Xiao, Menghui
|
|
|
32 |
4 |
p. 1619-1628
|
artikel
|
| 21 |
Prediction of CO2 and H2 solubility, diffusion, and permeability in MFI zeolite by molecular dynamics simulation
|
Hassanzadeh, Ardeshir
|
|
|
32 |
4 |
p. 1641-1650
|
artikel
|
| 22 |
Simplex representation of molecular structure as universal QSAR/QSPR tool
|
Kuz’min, Victor
|
|
|
32 |
4 |
p. 1365-1392
|
artikel
|
| 23 |
Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations
|
Duarte, Valdyster Shirley Santos
|
|
|
32 |
4 |
p. 1589-1595
|
artikel
|
| 24 |
Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis
|
Imtiaz, Shah
|
|
|
32 |
4 |
p. 1505-1516
|
artikel
|
| 25 |
Synthesis and crystal structures of 7,8-bromo (dibromo)-3-tert-butylpyrazolo[5,1-c][1,2,4]triazines
|
Ivanov, Sergey M.
|
|
|
32 |
4 |
p. 1553-1562
|
artikel
|
| 26 |
Synthesis, characterization, and anti-cancer activity of chalcone derivatives as-potent anaplastic lymphoma kinase inhibitors
|
Lakshmanan, Sivalingam
|
|
|
32 |
4 |
p. 1597-1609
|
artikel
|
| 27 |
The B-factor index for the binding site (BFIbs) to prioritize crystal protein structures for docking
|
Halip, Liliana
|
|
|
32 |
4 |
p. 1693-1699
|
artikel
|
| 28 |
Theoretical insight on antioxidant potency of kanzakiflavone-2 and its derivatives
|
Anbazhakan, K.
|
|
|
32 |
4 |
p. 1451-1458
|
artikel
|
| 29 |
Theoretical investigation on the biological activities of ginger and some of its combinations: an overview of the antioxidant activity
|
Zouchoune, Bachir
|
|
|
32 |
4 |
p. 1659-1672
|
artikel
|
| 30 |
Theoretical investigations on the density, detonation performance and stability of fluorinated hexanitroadamantanes
|
Xu, Yimin
|
|
|
32 |
4 |
p. 1651-1657
|
artikel
|
| 31 |
Topological characteristics of iterated line graphs in the QSAR problem: a multigraph in the description of properties of unsaturated hydrocarbons
|
Zakharov, Anton B.
|
|
|
32 |
4 |
p. 1629-1639
|
artikel
|
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