| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT investigation on aromatic nucleophilic substitution (SNAr) reaction between 4-fluoro-1-naphthaldehyde/4-fluoro-2-naphthaldehyde/1-fluoro-2-naphthaldehyde/1-fluoronaphthalene and methylthiolate ion in gas phase and in protic/aprotic solvents
|
Singh, Harjinder
|
|
|
31 |
6 |
p. 2205-2213
|
artikel
|
| 2 |
A DFT study of the conformational and electronic properties of echinatin, a retrochalcone, and its anion in the gas phase and aqueous solution
|
Mittal, Ankit
|
|
|
31 |
6 |
p. 2513-2524
|
artikel
|
| 3 |
A DFT/TD-DFT study on the possible replacement of Ru(II) with Fe(II) in phthalocyanine-based dye-sensitized solar cells
|
Sanusi, Kayode
|
|
|
31 |
6 |
p. 2301-2311
|
artikel
|
| 4 |
Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study
|
Akilan, Rajamani
|
|
|
31 |
6 |
p. 2413-2434
|
artikel
|
| 5 |
A physiological examination of the antioxidant ability of super tocopherol derivatives
|
Mazumder, Lakhya Jyoti
|
|
|
31 |
6 |
p. 2313-2319
|
artikel
|
| 6 |
A theoretical study of the stability and electronic properties of GenRu (n = 2–10) clusters and their sensitivity toward SO2 adsorption
|
Boudjahem, Abdel-Ghani
|
|
|
31 |
6 |
p. 2341-2353
|
artikel
|
| 7 |
Catalytic effect of water, ammonia, formic acid, or sulfuric acid on the HCN + H2O reaction in the aqueous solution
|
Du, Benni
|
|
|
31 |
6 |
p. 2533-2542
|
artikel
|
| 8 |
Correction to: Investigation of the interaction of hypoxia-inducible factor 1-alpha inhibitor, IDF-11774, with heat shock protein, HSP70, using quantum chemistry calculations
|
Karamoozian, Najmeh
|
|
|
31 |
6 |
p. 2543
|
artikel
|
| 9 |
Destabilizing the structural integrity of COVID-19 by caulerpin and its derivatives along with some antiviral drugs: An in silico approaches for a combination therapy
|
Ahmed, Shimaa A.
|
|
|
31 |
6 |
p. 2391-2412
|
artikel
|
| 10 |
Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate
|
Pooventhiran, T.
|
|
|
31 |
6 |
p. 2475-2485
|
artikel
|
| 11 |
DFT and MD simulations and molecular docking of co-crystals of octafluoro-1,4-diiodobutane with phenazine and acridine
|
Mary, Y. Sheena
|
|
|
31 |
6 |
p. 2525-2531
|
artikel
|
| 12 |
First-principle calculations on small iron clusters and iron nitride molecules encapsulated in the C32 cages
|
Zhao, Zhen
|
|
|
31 |
6 |
p. 2293-2300
|
artikel
|
| 13 |
First-principles calculations on the structures, magnetic, and electronic properties of the (Fe2N)m (m = 1–4) and (Fe3N)n (n = 1–3) clusters
|
Li, Zhi
|
|
|
31 |
6 |
p. 2271-2280
|
artikel
|
| 14 |
Generation and trapping of non-aromatic cycloimines via diazotization/dediazotization of N-amino cyclic amines: theoretical and experimental results
|
Ojha, Minita
|
|
|
31 |
6 |
p. 2179-2187
|
artikel
|
| 15 |
How the ascorbic acid and hesperidin do improve the biological activities of the cinnamon: theoretical investigation
|
Zouchoune, Bachir
|
|
|
31 |
6 |
p. 2333-2340
|
artikel
|
| 16 |
Identification of novel inhibitory candidates against two major Flavivirus pathogens via CADD protocols: in silico analysis of phytochemical binding, reactivity, and pharmacokinetics against NS5 from ZIKV and DENV
|
Rasool, Nouman
|
|
|
31 |
6 |
p. 2189-2204
|
artikel
|
| 17 |
Influence of decoration with Si and Ge atoms on the sensitivity of boron nitride nanocone towards temozolomide anticancer drugs
|
Wei, Lixiao
|
|
|
31 |
6 |
p. 2321-2331
|
artikel
|
| 18 |
Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study
|
Deogratias, Geradius
|
|
|
31 |
6 |
p. 2451-2461
|
artikel
|
| 19 |
Modeling the protein-nucleic acid base interactions through hydrogen-bonded complexes of N-heterocyclic analogs of Indene with amino acid side-chain mimics
|
Chopra, Neha
|
|
|
31 |
6 |
p. 2463-2473
|
artikel
|
| 20 |
Molecular docking, PKPD, and assessment of toxicity of few chalcone analogues as EGFR inhibitor in search of anticancer agents
|
Reddy, PurraBuchi
|
|
|
31 |
6 |
p. 2249-2255
|
artikel
|
| 21 |
New molecular insights into dual inhibitors of tankyrase as Wnt signaling antagonists: 3D-QSAR studies on 4H-1,2,4-triazole derivatives for the design of novel anticancer agents
|
Mehta, Chirag C.
|
|
|
31 |
6 |
p. 2371-2389
|
artikel
|
| 22 |
Novel architectures of boron
|
Gribanova, Tatyana N.
|
|
|
31 |
6 |
p. 2105-2128
|
artikel
|
| 23 |
Predictive QSAR models for the anti-cancer activity of topoisomerase IIα catalytic inhibitors against breast cancer cell line HCT15: GA-MLR and LS-SVM modeling
|
Rahmani, Niloufar
|
|
|
31 |
6 |
p. 2129-2145
|
artikel
|
| 24 |
QSAR modeling of toxicities of ionic liquids toward Staphylococcus aureus using SMILES and graph invariants
|
Lotfi, Shahram
|
|
|
31 |
6 |
p. 2257-2270
|
artikel
|
| 25 |
QSAR modelling and structural aspects concerning synthetic heterocycles with larvicidal activity against Aedes aegypti
|
Gomes, João Pedro Agra
|
|
|
31 |
6 |
p. 2501-2512
|
artikel
|
| 26 |
Quinolone and isoquinolone alkaloids: the structural-electronic effects and the antioxidant mechanisms
|
Dung, Nguyen Tien
|
|
|
31 |
6 |
p. 2435-2450
|
artikel
|
| 27 |
Regio- and stereochemistry in the aza-Diels–Alder reaction of an azoalkene with furan and 2,3-dihydrofuran: a molecular electron density theory study
|
Soleymani, Mousa
|
|
|
31 |
6 |
p. 2161-2170
|
artikel
|
| 28 |
Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19
|
Jain, Rashi
|
|
|
31 |
6 |
p. 2487-2499
|
artikel
|
| 29 |
Solvent polarity effects on thermochemical and NMR parameters of spilanthol pharmacological agent: an experimental and DFT investigation
|
Pinheiro, Mayra
|
|
|
31 |
6 |
p. 2281-2292
|
artikel
|
| 30 |
Stability and electronic properties of binary systems involving hydrogen and halogen bonded [12]cyclacenes: a DFT study
|
Masoodi, Hamid Reza
|
|
|
31 |
6 |
p. 2171-2177
|
artikel
|
| 31 |
Structural, electronic, and optical properties of some new dithienosilole derivatives
|
Van Trang, Nguyen
|
|
|
31 |
6 |
p. 2215-2225
|
artikel
|
| 32 |
Surveying FDA-approved drugs as new potential inhibitors of N-cadherin protein: a virtual screening approach
|
Khajeh, Sahar
|
|
|
31 |
6 |
p. 2355-2369
|
artikel
|
| 33 |
Theoretical investigation of the CS + OH → Products reaction on an interpolated potential energy surface: reaction dynamic and chemical kinetic insights
|
Padash, Rahman
|
|
|
31 |
6 |
p. 2227-2236
|
artikel
|
| 34 |
Transition metal-doped graphene nanoflakes for CO and CO2 storage and sensing applications: a DFT study
|
Promthong, Niwat
|
|
|
31 |
6 |
p. 2237-2247
|
artikel
|
| 35 |
Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective
|
Acharjee, Nivedita
|
|
|
31 |
6 |
p. 2147-2160
|
artikel
|
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