| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption of the guanine molecule over the pristine, Nb-, and Au-doped boron nitride nanosheets: a DFT study
|
Derdare, Meryem
|
|
|
32 |
6 |
p. 2159-2173
|
artikel
|
| 2 |
Detection of nitrobenzene using transition metal doped C24: A DFT study
|
Paul, Debolina
|
|
|
32 |
6 |
p. 2259-2270
|
artikel
|
| 3 |
6,6′-Dimethyl-1,1′,5,5′-tetraaza-6,6′-bi(bicyclo[3.1.0]hexane): synthesis and investigation of molecular structure by quantum-chemical calculations, NMR spectroscopy and X-ray diffraction analysis
|
Kolesnikova, Inna Nikolaevna
|
|
|
32 |
6 |
p. 2303-2312
|
artikel
|
| 4 |
3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity
|
Jovanović, Milan
|
|
|
32 |
6 |
p. 2341-2353
|
artikel
|
| 5 |
Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-)
|
Das, Prasenjit
|
|
|
32 |
6 |
p. 2107-2114
|
artikel
|
| 6 |
Evolution the properties of C3N monolayer as anodes for lithium-ion batteries with density functional theory
|
Li, Huaguang
|
|
|
32 |
6 |
p. 2251-2257
|
artikel
|
| 7 |
Exploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study
|
Rasheed, Tabish
|
|
|
32 |
6 |
p. 2209-2221
|
artikel
|
| 8 |
Fullerenes C100 and C108: new substructures of higher fullerenes
|
Khamatgalimov, Ayrat R.
|
|
|
32 |
6 |
p. 2283-2290
|
artikel
|
| 9 |
Inhibition efficiency and adsorption mechanism of 4-aminobenzoic acid for copper corrosion in nitric acid medium: a combined experimental and theoretical investigation
|
Bazzi, Aicha
|
|
|
32 |
6 |
p. 2183-2198
|
artikel
|
| 10 |
Investigation the response of BC3NT towards 5-fluorouracil drug in the both perfect and defected sate; A DFT calculations
|
Yang, Yu
|
|
|
32 |
6 |
p. 2099-2106
|
artikel
|
| 11 |
Kinetics and mechanisms of OH-induced 2-ethoxyethanol oxidation in the atmosphere
|
Du, Benni
|
|
|
32 |
6 |
p. 2147-2157
|
artikel
|
| 12 |
K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents
|
Belkadi, Ahlem
|
|
|
32 |
6 |
p. 2235-2249
|
artikel
|
| 13 |
Mechanistic insight into the hydrogenation of acetylene on the Pd2/g-C3N4 catalyst: effect of Pd clustering on the barrier energy and selectivity
|
Hosseini, Sayyed Mahdi
|
|
|
32 |
6 |
p. 2087-2097
|
artikel
|
| 14 |
Neutral all metal aromatic half-sandwich complexes between alkaline earth and transition metals: an ab initio exploration
|
Kalita, Amlan Jyoti
|
|
|
32 |
6 |
p. 2313-2318
|
artikel
|
| 15 |
Quantum chemical investigation on D-π-A-based phenothiazine organic chromophores with spacer and electron acceptor effects for DSSCs
|
Munusamy, Anbarasan Ponnusamy
|
|
|
32 |
6 |
p. 2199-2207
|
artikel
|
| 16 |
Studies on hydrogen bonding of adrenaline/acetone and adrenaline/methanol complexes: computational and experimental approach
|
Mohamed, Amr
|
|
|
32 |
6 |
p. 2115-2138
|
artikel
|
| 17 |
Tetranitro-diazinodiazines as high energy materials: computational investigation of structural aspects of fused heterocyclic backbone and isomerism
|
Maan, Anjali
|
|
|
32 |
6 |
p. 2175-2181
|
artikel
|
| 18 |
The antioxidative potential of benzofuran-stilbene hybrid derivatives: a comparison between natural and synthetic compounds
|
Thuy, Phan Thi
|
|
|
32 |
6 |
p. 2271-2281
|
artikel
|
| 19 |
Theoretical inspection the performance of inorganic Zn12O12 nanocage for detection of aspirin drug
|
Zhang, Fang
|
|
|
32 |
6 |
p. 2355-2364
|
artikel
|
| 20 |
Theoretical study of the effect of water clusters on the enol content of acetone as a model for understanding the effect of water on enolization reaction
|
Tohidi Nafe, Zahra
|
|
|
32 |
6 |
p. 2333-2340
|
artikel
|
| 21 |
The role of hydrogen bonds in thermodynamic and structural properties in binary mixtures of morpholine + 2-methylcyclohexanol: a combined experimental and computational study
|
Mirzaee, Razieh
|
|
|
32 |
6 |
p. 2319-2332
|
artikel
|
| 22 |
Triazole-tethered ferrocene-quinoline conjugates: solid-state structure analysis, electrochemistry and theoretical calculations
|
Djaković, Senka
|
|
|
32 |
6 |
p. 2291-2301
|
artikel
|
| 23 |
Tuning catalytic activity of dimolybdenum paddlewheel complexes by ligands: mechanism study on the radical addition reaction of CCl4 to 1-hexene
|
Wang, Ling
|
|
|
32 |
6 |
p. 2139-2145
|
artikel
|
| 24 |
Tuning the antioxidant property of potential calixdrug calix[4]tyrosol: role of aza and thia linkages
|
Rohman, Rakiba
|
|
|
32 |
6 |
p. 2223-2234
|
artikel
|
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