| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Alcohol molecular interaction studies on stair phosphorene nanosheets: a first-principles approach
|
Saravanan, S.
|
|
|
32 |
1 |
p. 27-36
|
artikel
|
| 2 |
A molecular docking simulation study on potent inhibitors against Rhizoctonia solani and Magnaporthe oryzae in rice: silver-tetrylene and bis-silver-tetrylene complexes vs. validamycin and tricyclazole pesticides
|
Thuy, Bui Thi Phuong
|
|
|
32 |
1 |
p. 135-148
|
artikel
|
| 3 |
An explorative study on diarylquinoline-based inhibitor targeting Enterococcus faecium MurF
|
Azam, Mohammed Afzal
|
|
|
32 |
1 |
p. 115-125
|
artikel
|
| 4 |
Anhydrous and hydrated [Co(en)2CO3]X salts as predictive guides for crystallization behavior in other systems
|
Hashmi, Gulraiz
|
|
|
32 |
1 |
p. 225-234
|
artikel
|
| 5 |
An XAS study of the local structure in Czochralski-grown optical scheelite-type sodium-gadolinium molybdates
|
Kuz’micheva, Galina M.
|
|
|
32 |
1 |
p. 321-328
|
artikel
|
| 6 |
A theoretical insight into the reducing properties of bicyclic dithia hydrocarbons and hetero-bicyclic dithiolopyrrolone compounds with rotation-restricted planar disulfide linkage
|
Jayasree, Elambalassery G.
|
|
|
32 |
1 |
p. 107-113
|
artikel
|
| 7 |
A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM
|
Tamafo Fouegue, Aymard Didier
|
|
|
32 |
1 |
p. 353-366
|
artikel
|
| 8 |
Atom-based 3D-QSAR, molecular docking, DFT, and simulation studies of acylhydrazone, hydrazine, and diazene derivatives as IN-LEDGF/p75 inhibitors
|
Panwar, Umesh
|
|
|
32 |
1 |
p. 337-352
|
artikel
|
| 9 |
Biological perspective of a triazine derivative with isatin/chalcone/acridone: DFT and docking investigations
|
Mary, Y. Sheena
|
|
|
32 |
1 |
p. 19-26
|
artikel
|
| 10 |
Combination of solid-state NMR, molecular mechanics and DFT calculations for the molecular structure determination of methyl glycoside benzoates
|
Szeleszczuk, Łukasz
|
|
|
32 |
1 |
p. 297-307
|
artikel
|
| 11 |
Computational investigation of the carmustine (BCNU) alkylation mechanism using the QTAIM, IQA, and NBO models
|
Faria, S. H. D. M.
|
|
|
32 |
1 |
p. 79-96
|
artikel
|
| 12 |
Critical fluid density obtained from the theory of generalized charges in accordance with the hypothesis on the first coordination number
|
Dolgonosov, Anatoly M.
|
|
|
32 |
1 |
p. 329-336
|
artikel
|
| 13 |
Electronic and vibrational properties of pristine and Cd, Si, Zn and Ge-doped InN nanosheet: a first principle study
|
Das, Amarjyoti
|
|
|
32 |
1 |
p. 379-386
|
artikel
|
| 14 |
Growth behavior and properties of (HF)1–16 clusters
|
Song, Chongfu
|
|
|
32 |
1 |
p. 395-403
|
artikel
|
| 15 |
Identification of good and bad fragments of tricyclic triazinone analogues as potential PKC-θ inhibitors through SMILES–based QSAR and molecular docking
|
Kumar, Ashwani
|
|
|
32 |
1 |
p. 149-165
|
artikel
|
| 16 |
Influence of end-capped group on structural and electronic properties of the At-π-Ac-π-At small molecule donor for high-performance organic solar cells
|
Janprapa, Nuttaporn
|
|
|
32 |
1 |
p. 367-377
|
artikel
|
| 17 |
Insight into the combustion mechanism of nitroglycerin/nano-aluminum composite materials
|
Zhao, Ying
|
|
|
32 |
1 |
p. 387-394
|
artikel
|
| 18 |
Multinuclear magnetic resonance studies of five silver(I) trinuclear pyrazolate complexes
|
Fujisawa, Kiyoshi
|
|
|
32 |
1 |
p. 215-224
|
artikel
|
| 19 |
1-Naphthols as components for multifunctional material systems (MFMS): the molecular modeling approach
|
Radkowska, Ilona
|
|
|
32 |
1 |
p. 259-273
|
artikel
|
| 20 |
Novel (thio)barbituric-phenoxy-N-phenylacetamide derivatives as potent urease inhibitors: synthesis, in vitro urease inhibition, and in silico evaluations
|
Sedaghati, Saeb
|
|
|
32 |
1 |
p. 37-48
|
artikel
|
| 21 |
On differences in substituent effects in substituted ethene and acetylene derivatives and their boranyl analogs
|
Jabłoński, Mirosław
|
|
|
32 |
1 |
p. 285-296
|
artikel
|
| 22 |
On the aromaticity of uracil and its 5-halogeno derivatives as revealed by theoretically derived geometric and magnetic indexes
|
Rzepiela, Kacper
|
|
|
32 |
1 |
p. 275-283
|
artikel
|
| 23 |
On the pivotal roles of non-covalent interactions in governing the conformational stability of halo-salicylic acids: an “atoms-in-molecules” perspective
|
Ganguly, Aniruddha
|
|
|
32 |
1 |
p. 431-443
|
artikel
|
| 24 |
Oxidative dissolution of synthetic vivianites as a method for the crystallization of molecular structural motifs
|
Rojas-Gatjens, Esteban
|
|
|
32 |
1 |
p. 445-455
|
artikel
|
| 25 |
Paradigms and paradoxes: decoding the “genetic code”
|
Knabel, Stephen John
|
|
|
32 |
1 |
p. 9-10
|
artikel
|
| 26 |
Paradoxes and paradigms: on ambisaline ions of oxygen, fluorine, and related oxyfluorides
|
Ponikvar-Svet, Maja
|
|
|
32 |
1 |
p. 11-17
|
artikel
|
| 27 |
2020 Physics Nobel laureate Roger Penrose and the Penrose pattern as a forerunner of generalized crystallography
|
Hargittai, Istvan
|
|
|
32 |
1 |
p. 1-7
|
artikel
|
| 28 |
QSPR models for water solubility of ammonium hexafluorosilicates: analysis of the effects of hydrogen bonds
|
Gelmboldt, Vladimir
|
|
|
32 |
1 |
p. 309-319
|
artikel
|
| 29 |
Retention time prediction of polycyclic aromatic hydrocarbons in gas chromatography–mass spectrometry using QSPR based on random forests and artificial neural network
|
Emrarian, Moona
|
|
|
32 |
1 |
p. 49-61
|
artikel
|
| 30 |
Revealing the structural dynamics of feline serum albumin
|
Pongprayoon, Prapasiri
|
|
|
32 |
1 |
p. 69-77
|
artikel
|
| 31 |
Role of intermolecular interactions in formation of mono- and diaminopyridine crystals: study from the energetic viewpoint
|
Konovalova, Irina S.
|
|
|
32 |
1 |
p. 235-257
|
artikel
|
| 32 |
Sensing behavior of pristine and doped C70 fullerenes to mercaptopurine drug: a DFT/TDDFT investigation
|
Yang, Yuping
|
|
|
32 |
1 |
p. 457-468
|
artikel
|
| 33 |
Sensing the cathinone drug concentration in the human body by using zinc oxide nanostructures: a DFT study
|
Xu, Wen
|
|
|
32 |
1 |
p. 63-68
|
artikel
|
| 34 |
Structural analysis of arylsulfonamide-based carboxylic acid derivatives: a QSAR study to identify the structural contributors toward their MMP-9 inhibition
|
Mondal, Subha
|
|
|
32 |
1 |
p. 417-430
|
artikel
|
| 35 |
Structural and electronic properties of the adsorption molecules on Co and Fe/N-doped graphene towards the application in direct liquid fuel cell
|
Karim, N. A.
|
|
|
32 |
1 |
p. 405-415
|
artikel
|
| 36 |
Structural and thermochemical studies of pyrrolidine borane and piperidine borane by gas electron diffraction and quantum chemical calculations
|
Ja’o, Aliyu M.
|
|
|
32 |
1 |
p. 205-213
|
artikel
|
| 37 |
Structures and magnetic and electronic properties of the O2-adsorbed Fe2N clusters
|
Zhao, Zhen
|
|
|
32 |
1 |
p. 127-133
|
artikel
|
| 38 |
Substituent effects of nitro group in cyclic compounds
|
Jezuita, Anna
|
|
|
32 |
1 |
p. 179-203
|
artikel
|
| 39 |
Sustainable conversion of carbon dioxide to formic acid with Rh-decorated phosphorous-doped fullerenes: a theoretical study
|
Anafcheh, Maryam
|
|
|
32 |
1 |
p. 97-106
|
artikel
|
| 40 |
The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study
|
Doust Mohammadi, Mohsen
|
|
|
32 |
1 |
p. 481-494
|
artikel
|
| 41 |
Theoretical study of new LmDHODH and LmTXNPx complexes: structure-based relationships
|
Cantero-López, Plinio
|
|
|
32 |
1 |
p. 167-177
|
artikel
|
| 42 |
Theoretical study of the structural and energetic properties of platinum clusters with up to 60 atoms
|
Xu, Hao
|
|
|
32 |
1 |
p. 469-479
|
artikel
|
Tijdschrift beschrijving