| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio-based kinetics of hydrogen atom abstraction from methyl propionate by H and CH3 radicals: a biodiesel model
|
Al-Otaibi, Jamelah S.
|
|
|
32 |
5 |
p. 1857-1872
|
artikel
|
| 2 |
Ab initio Monte Carlo simulations of structure and electronic properties of copper-tin clusters
|
Bae, Gyun-Tack
|
|
|
32 |
5 |
p. 1787-1794
|
artikel
|
| 3 |
Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study
|
Dehghan, Mahmood Reza
|
|
|
32 |
5 |
p. 1949-1960
|
artikel
|
| 4 |
An investigation of the regio-, chemo-, and stereoselectivity of cycloaddition reactions of 2-phenylsulfonyl-1,3-butadiene and its 3-phenylsulfanyl derivative: a DFT study
|
Heydari, Soheyla
|
|
|
32 |
5 |
p. 1819-1831
|
artikel
|
| 5 |
Bruce Merrifield centennial: pioneer of chemical synthesis on solid matrix
|
Hargittai, Istvan
|
|
|
32 |
5 |
p. 2083-2086
|
artikel
|
| 6 |
Comparisons of NH…O and OH…O hydrogen bonds in various ethanolammonium–based protic ionic liquids
|
Fedorova, Irina V.
|
|
|
32 |
5 |
p. 2061-2073
|
artikel
|
| 7 |
Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations
|
Fei, Elly Tan Li
|
|
|
32 |
5 |
p. 1973-1984
|
artikel
|
| 8 |
Decontamination of chloropicrin (PS) and its analogues using graphene and modified graphene surfaces: a computational study
|
Jogender,
|
|
|
32 |
5 |
p. 1883-1892
|
artikel
|
| 9 |
DFT study of the radical scavenging activity of isoxanthohumol, humulones (α-acids), and iso-α-acids from beer
|
Cvijetić, Ilija
|
|
|
32 |
5 |
p. 2051-2059
|
artikel
|
| 10 |
Electronic structures, bonding and energetics of non-heme mono and dinuclear iron-TPA complexes: a computational exploration
|
Yadav, Oval
|
|
|
32 |
5 |
p. 2007-2018
|
artikel
|
| 11 |
Functionalized oligoynes: comparison of theoretical parameters with experimental single molecule conductance
|
Balakrishnan, AbhayRam
|
|
|
32 |
5 |
p. 1795-1806
|
artikel
|
| 12 |
Identification of potential inhibitors of Trichomonas vaginalis iron-containing superoxide dismutase by computer-aided drug design approach
|
Kocer, Sinem
|
|
|
32 |
5 |
p. 1873-1882
|
artikel
|
| 13 |
Improving computational modeling coupled with ion mobility-mass spectrometry data for efficient drug metabolite structural determination
|
Ivashchenko, Dmytro A.
|
|
|
32 |
5 |
p. 1993-2005
|
artikel
|
| 14 |
Integrating redox-response in crown ethers by disulfide incorporation: a computational approach
|
Jayasree, Elambalassery G.
|
|
|
32 |
5 |
p. 1833-1842
|
artikel
|
| 15 |
Investigation of antioxidant activity of epigallocatechin gallate and epicatechin as compared to resveratrol and ascorbic acid: experimental and theoretical insights
|
Boulmokh, Yamina
|
|
|
32 |
5 |
p. 1907-1923
|
artikel
|
| 16 |
Isomorphic building blocks for information-bearing duplexes—part 2: pyrimidine base pairs with sugar phosphate backbones
|
Chingbiaknem, Esther
|
|
|
32 |
5 |
p. 1763-1774
|
artikel
|
| 17 |
Metal cyamelurates: structural diversity caused by kinetic and thermodynamic controls
|
Isbjakowa, Albina S.
|
|
|
32 |
5 |
p. 1745-1754
|
artikel
|
| 18 |
Metal–ligand interactions in complexes of cyclen-based ligands with Bi and Ac
|
Kovács, Attila
|
|
|
32 |
5 |
p. 1719-1731
|
artikel
|
| 19 |
Molecular docking and density functional theory studies of potent 1,3-disubstituted-9H-pyrido[3,4-b]indoles antifilarial compounds
|
Yadav, Jitendra Kumar
|
|
|
32 |
5 |
p. 1925-1947
|
artikel
|
| 20 |
New D2R partial agonist candidates: an in silico approach from statistical models, molecular docking, and ADME/Tox properties
|
da Silva, Aldineia P.
|
|
|
32 |
5 |
p. 2019-2033
|
artikel
|
| 21 |
Quantum-chemical study on the relative stability of sildenafil tautomers
|
Oziminski, Wojciech Piotr
|
|
|
32 |
5 |
p. 1733-1743
|
artikel
|
| 22 |
Quantum-mechanical assessment of the adsorption of nitric oxide molecules on the magnetic carbon nitride (C36N24)− fullerene
|
Vergara-Reyes, Heber Nicolas
|
|
|
32 |
5 |
p. 1775-1786
|
artikel
|
| 23 |
RETRACTED ARTICLE: A novel biosensor for gabapentin drug detection based on the Pd-decorated aluminum nitride nanotube
|
Yaşar, Semih
|
|
|
32 |
5 |
p. 1961-1971
|
artikel
|
| 24 |
The binding mechanism of ivermectin and levosalbutamol with spike protein of SARS-CoV-2
|
Saha, Joyanta Kumar
|
|
|
32 |
5 |
p. 1985-1992
|
artikel
|
| 25 |
The influence of exocyclic lone pairs on the bonding and geometry of type A mesoionic rings
|
Ramsden, Christopher Antony
|
|
|
32 |
5 |
p. 2075-2081
|
artikel
|
| 26 |
Theoretical investigation of the structural and electronic features of SLC-0111, a novel inhibitor of human carbonic anhydrase IX, and its anion
|
Chahal, Varun
|
|
|
32 |
5 |
p. 1843-1856
|
artikel
|
| 27 |
The predictive model for band gap prediction of metal oxide nanoparticles based on quasi-SMILES
|
Ahmadi, Shahin
|
|
|
32 |
5 |
p. 1893-1905
|
artikel
|
| 28 |
Thermodynamic study on antioxidative action of cynandione A: a DFT approach
|
Thuy, Phan Thi
|
|
|
32 |
5 |
p. 1807-1817
|
artikel
|
| 29 |
The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction
|
Alkorta, Ibon
|
|
|
32 |
5 |
p. 1755-1761
|
artikel
|
| 30 |
Understanding structural characteristics of PARP-1 inhibitors through combined 3D-QSAR and molecular docking studies and discovery of new inhibitors by multistage virtual screening
|
Revathi, Pagadala
|
|
|
32 |
5 |
p. 2035-2050
|
artikel
|
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