| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative DFT study on antioxidative activity of 3- and 4-phenylcoumarins: an aspect of structure, electronics, mechanism, kinetics, and metal chelate relations
|
Thuy, Phan Thi
|
|
|
35 |
1 |
p. 265-275
|
artikel
|
| 2 |
A computational assessment of the interaction of 5Fluorouracil (5FU) drug connected to B12P12 and ScB11P12 nanocages with adenine nucleobase: DFT, AIM, TD-DFT study
|
Rezaei-Sameti, M.
|
|
|
35 |
1 |
p. 105-118
|
artikel
|
| 3 |
A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations
|
Albarakati, Roqaya
|
|
|
35 |
1 |
p. 277-295
|
artikel
|
| 4 |
Adsorption behavior of carvedilol drug on delivery systems of pure aluminum nitrite nanotube and its Ni-doping and decorated from the theoretical perspective
|
Hassan, Dhamia Hussein
|
|
|
35 |
1 |
p. 361-369
|
artikel
|
| 5 |
Adsorption mechanism of hydrazine and methane on Li3B12 cluster: DFT investigations
|
Zhang, Yafei
|
|
|
35 |
1 |
p. 241-252
|
artikel
|
| 6 |
A theoretical study of the reactivity of 5-fluorouracil toward superoxide radical anion and hydroperoxyl radical
|
Nakayama, Tatsushi
|
|
|
35 |
1 |
p. 65-73
|
artikel
|
| 7 |
(C2N2H10)[Co(HPHO3)2Cl2]: the first phosphite analog of layered hydrogen selenites
|
Charkin, Dmitri O.
|
|
|
35 |
1 |
p. 39-46
|
artikel
|
| 8 |
Comparative study of electron transfer dynamics in Re(I)-polypyridyl Cd-chalcogenide nanocomposites for high-performance dye-sensitized solar cells
|
Choudhury, Subhankar
|
|
|
35 |
1 |
p. 371-381
|
artikel
|
| 9 |
Density functional theory investigation of interactions between phenolic compounds and water or hydrophobic deep eutectic solvent
|
Cablé, Pierre-Alann
|
|
|
35 |
1 |
p. 321-339
|
artikel
|
| 10 |
Density functional theory study of the interaction between the surface of graphene and M-phthalocyanines (M = Fe, Cu or Mn)
|
Schwarz, Stefanie Camile
|
|
|
35 |
1 |
p. 181-190
|
artikel
|
| 11 |
Discovery of novel indoleamine 2,3-dioxygenase-1 (IDO-1) inhibitors: pharmacophore-based 3D-QSAR, Gaussian field-based 3D-QSAR, docking, and binding free energy studies
|
Tabti, Kamal
|
|
|
35 |
1 |
p. 135-160
|
artikel
|
| 12 |
2D silicene nanosheets for the detection of DNA nucleobases for genetic biomarker: a DFT study
|
Bhai, Surjit
|
|
|
35 |
1 |
p. 25-37
|
artikel
|
| 13 |
Electronically tuned molecular torsion balances via remote substituents: a stabilizing factor for S ⋯ O chalcogen bond
|
Deogratias, Geradius
|
|
|
35 |
1 |
p. 89-95
|
artikel
|
| 14 |
Electronic effects of substituents on the reactivity of silenes: a computational analysis
|
Kizhuvedath, Amrutha
|
|
|
35 |
1 |
p. 119-133
|
artikel
|
| 15 |
Impact of gases on the planarity of alkyl-substituted α-oligofuran: DFT study
|
Saha, Joyanta K.
|
|
|
35 |
1 |
p. 297-304
|
artikel
|
| 16 |
Molecular modeling and investigation of optoelectronic behaviour of metal substituted triamantane
|
Yadav, Santosh Kumar
|
|
|
35 |
1 |
p. 349-360
|
artikel
|
| 17 |
Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction
|
Allal, Hamza
|
|
|
35 |
1 |
p. 223-239
|
artikel
|
| 18 |
New Biginelli derivatives with trifluoro extension as inhibitors of epidermal growth factor receptor tyrosine kinase: molecular docking study in comparison with monastrol
|
Wazalwar, Sachin S.
|
|
|
35 |
1 |
p. 191-208
|
artikel
|
| 19 |
Novel pull–push solar switches with a D-π-D-π-A framework of the thiophene core: computed absorbance/fluorescence ability with device parameters
|
Hassan, Abrar U.
|
|
|
35 |
1 |
p. 47-64
|
artikel
|
| 20 |
Revealing the cyclization selectivity in intramolecular [3 + 2] cycloaddition reactions of allenic nitrones from the molecular electron density theory perspective
|
Banerjee, Barsali
|
|
|
35 |
1 |
p. 209-221
|
artikel
|
| 21 |
Study insights into the different cyclization mechanisms of ethyl cyanoacetate with salicylaldehyde and efficient synthesis of coumarin-3-carboxylate ester
|
Wei, Si-Han
|
|
|
35 |
1 |
p. 341-348
|
artikel
|
| 22 |
Synthesis and hydrolytic decomposition of 2-hetaryl[1,2,4]triazolo[1,5-c]quinazolines: DFT study
|
Pylypenko, Olena O.
|
|
|
35 |
1 |
p. 97-104
|
artikel
|
| 23 |
Synthesis, crystal structure, and biological activity of menthol-based chiral quaternary phosphonium salts (CQPSs)
|
Arkhipova, Daria M.
|
|
|
35 |
1 |
p. 75-88
|
artikel
|
| 24 |
Synthesis, single crystal X-ray structure determination, Hirshfeld surface analysis, crystal voids studies, and density functional theory calculations of N-carbamothioylbenzamide and 1,3,5-triazinane-2,4,6-trithione co-crystal
|
Aziz, Hamid
|
|
|
35 |
1 |
p. 305-319
|
artikel
|
| 25 |
Synthesis, X-ray, DFT, Hirshfeld surface analysis, molecular docking, urease inhibition, antioxidant, cytotoxicity, DNA protection, and DNA binding properties of 5-(tert-butyl)-N-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-amine
|
Babar, Anees
|
|
|
35 |
1 |
p. 7-23
|
artikel
|
| 26 |
Theoretical investigation of new series diphenylsulfone derivatives suitable candidates for organic light-emitting diodes (OLEDS) applications
|
AL-Temimei, Faeq A.
|
|
|
35 |
1 |
p. 161-179
|
artikel
|
| 27 |
The second-order nonlinear optical properties of novel triazolo[3,4-b] [1, 3, 4] thiadiazole derivative chromophores using DFT calculations
|
Waddar, Balachandar
|
|
|
35 |
1 |
p. 253-264
|
artikel
|
| 28 |
Timescales—the 2023 Physics Nobel Prize through the eyes of a chemist
|
Hargittai, Istvan
|
|
|
35 |
1 |
p. 1-5
|
artikel
|
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