| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook
|
Jyothi, M. S.
|
|
|
35 |
5 |
p. 1387-1397
|
artikel
|
| 2 |
A highly porous phosphonocarboxylate metal–organic framework for hydrogen storage
|
Li, Lan
|
|
|
35 |
5 |
p. 1595-1600
|
artikel
|
| 3 |
A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation
|
Chekkal, Faiza
|
|
|
35 |
5 |
p. 1539-1549
|
artikel
|
| 4 |
Atoms in molecules without boundaries: analyses via electrostatic potentials at nuclei
|
Murray, Jane S.
|
|
|
35 |
5 |
p. 1355-1364
|
artikel
|
| 5 |
Computational insight into the Fe(II) chelation of Hibiscetin for the enhanced antioxidant activity
|
Ragi, C.
|
|
|
35 |
5 |
p. 1563-1575
|
artikel
|
| 6 |
Degradation kinetics and prediction of primary intermediates of cephalexin in aqueous media
|
Aydogdu, Seyda
|
|
|
35 |
5 |
p. 1621-1632
|
artikel
|
| 7 |
DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde
|
Hadigheh Rezvan, Vahideh
|
|
|
35 |
5 |
p. 1577-1587
|
artikel
|
| 8 |
Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi
|
Hargittai, Istvan
|
|
|
35 |
5 |
p. 1349-1354
|
artikel
|
| 9 |
Docking, DFT, and structural study of N-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamothioyl)benzamide
|
Jasim, Khalaf A.
|
|
|
35 |
5 |
p. 1411-1425
|
artikel
|
| 10 |
Elucidation of the enantiomer migration order of atenolol by theoretical calculations
|
Maia, Pollyanna P.
|
|
|
35 |
5 |
p. 1589-1594
|
artikel
|
| 11 |
Exploring the hydrogen-bonded interactions of vanillic acid with atmospheric bases: a DFT study
|
de Oliveira, Thainnar Sales
|
|
|
35 |
5 |
p. 1601-1611
|
artikel
|
| 12 |
Features of contraction of solids: cooling vs pressing
|
Batsanov, Stepan S.
|
|
|
35 |
5 |
p. 1613-1619
|
artikel
|
| 13 |
From single Cu atoms to sub-nanometric copper clusters deposited on TiO2: a DFT study
|
Rutkowska-Zbik, Dorota
|
|
|
35 |
5 |
p. 1449-1459
|
artikel
|
| 14 |
Harnessing of non-covalent interaction in novel [Ni(en)3](2-chlorophenylacetate)2 second sphere complex: Synthesis, characterization, single crystal structural, DFT, and Hirshfeld surface analysis
|
Bansal, Priti
|
|
|
35 |
5 |
p. 1493-1507
|
artikel
|
| 15 |
Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide
|
Borodina, Tatiana N.
|
|
|
35 |
5 |
p. 1529-1538
|
artikel
|
| 16 |
Persuasive phytoestrogenic imidazole-based selenium N-heterocyclic carbenes: electronic, structural, and in silico anticancer potential investigations
|
Mutahir, Sadaf
|
|
|
35 |
5 |
p. 1509-1527
|
artikel
|
| 17 |
Polyiodides of amino acids. l-proline triiodides
|
Giester, Gerald
|
|
|
35 |
5 |
p. 1399-1409
|
artikel
|
| 18 |
Remembering Benoit Mandelbrot on his centennial – His fractal geometry changed our view of nature
|
Hargittai, Istvan
|
|
|
35 |
5 |
p. 1657-1661
|
artikel
|
| 19 |
Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal
|
Hassan, Abrar U.
|
|
|
35 |
5 |
p. 1461-1477
|
artikel
|
| 20 |
Study of the structure of 1,3-disubstituted thiacalix[4]arenes with phthalimide and imine groups using vibrational and NMR spectroscopy
|
Furer, Victor L.
|
|
|
35 |
5 |
p. 1479-1491
|
artikel
|
| 21 |
Substituted carboxylate and dipyridyl assisted Cd(II) coordination network: structural elucidation, photoluminescence, TGA, and DFT interpretation
|
Das, Kuheli
|
|
|
35 |
5 |
p. 1633-1639
|
artikel
|
| 22 |
Synthesis, characterization and crystal structures of heteronuclear coordination polymers with 4-methylpyridine
|
Kekeç, Seray
|
|
|
35 |
5 |
p. 1365-1373
|
artikel
|
| 23 |
Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the Cu(II) complex with 3-nitro-4-aminobenzoic acid
|
Narmanova, F. S.
|
|
|
35 |
5 |
p. 1641-1648
|
artikel
|
| 24 |
The base flipping of A-DNA—a molecular dynamic simulation study
|
Wang, Shudong
|
|
|
35 |
5 |
p. 1649-1656
|
artikel
|
| 25 |
Theoretical analysis of mechanism and regio- and stereoselectivity of 1, 3-dipolar cycloaddition of cyclic nitrone and substituted alkenes by DFT method
|
Bouacha, Samir
|
|
|
35 |
5 |
p. 1427-1435
|
artikel
|
| 26 |
Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters
|
Tian, Zhimei
|
|
|
35 |
5 |
p. 1551-1561
|
artikel
|
| 27 |
The prediction of crystal densities of a big data set using 1D and 2D structure features
|
Li, Xianlan
|
|
|
35 |
5 |
p. 1375-1385
|
artikel
|
| 28 |
Ultrasound irradiation synthesis of novel copper(II) complex with the 2-thiophenimidazoline ligand: SC-XRD, HSA, and DFT study
|
Kargar, Hadi
|
|
|
35 |
5 |
p. 1437-1447
|
artikel
|
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