| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio DFT simulation of electronic and magnetic properties of Tin+1 and FeTin clusters
|
Haichour, Rachida
|
|
|
28 |
3 |
|
artikel
|
| 2 |
Antiradical properties of curcumin, caffeic acid phenethyl ester, and chicoric acid: a DFT study
|
Manzanilla, Brenda
|
|
|
28 |
3 |
|
artikel
|
| 3 |
Computational analysis of the formation mechanisms of carbazoles
|
Basceken, Sinan
|
|
|
28 |
3 |
|
artikel
|
| 4 |
Density functional theory studies on C20 with substitutional TinNn impurities
|
Cao, Yan
|
|
|
28 |
3 |
|
artikel
|
| 5 |
Effects of interlayer spacing and oxidation degree of graphene oxide nanosheets on water permeation: a molecular dynamics study
|
Tan, Qiong
|
|
|
28 |
3 |
|
artikel
|
| 6 |
Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate
|
Oueslati, Yathreb
|
|
|
28 |
3 |
|
artikel
|
| 7 |
Identification of behenic acid as medicinal food for the diabetes mellitus: structure-based computational approach and molecular dynamics simulation studies
|
Nath, Virendra
|
|
|
28 |
3 |
|
artikel
|
| 8 |
Influence of elemental composition on structural, thermal and hydration behavior of gold-silver bimetallic nanoparticles
|
G, Jayabalaji
|
|
|
28 |
3 |
|
artikel
|
| 9 |
In silico screening of potential β-secretase (BACE1) inhibitors from VIETHERB database
|
Nhung, Nguyen Thao
|
|
|
28 |
3 |
|
artikel
|
| 10 |
Investigation of interactions of doxorubicin with purine nucleobases by molecular modeling
|
Şahin Akdeniz, Esra
|
|
|
28 |
3 |
|
artikel
|
| 11 |
Mechanistic elucidation of the tandem Diels–Alder/(3 + 2) cycloadditions in the design and syntheses of heterosteroids
|
Donkor, Benedicta
|
|
|
28 |
3 |
|
artikel
|
| 12 |
Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study
|
Yao, Chunchun
|
|
|
28 |
3 |
|
artikel
|
| 13 |
Molecular dynamics study of three amino acids as corrosion inhibitor for copper in hydrochloric acid solution
|
Xu, X. T.
|
|
|
28 |
3 |
|
artikel
|
| 14 |
Polythiophene as a sensor model for chlorofluorocarbon, fluorine, and oxygen gas using DFT calculations
|
Hasan, Md. Mehade
|
|
|
28 |
3 |
|
artikel
|
| 15 |
Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications
|
Khan, Saira
|
|
|
28 |
3 |
|
artikel
|
| 16 |
Robustness of hydrogen bonding in the construction of supramolecular architectures in protonated perchlorate salts
|
Sathya, D.
|
|
|
28 |
3 |
|
artikel
|
| 17 |
Simulating chalcogen bonding using molecular mechanics: a pseudoatom approach to model ebselen
|
Fellowes, Thomas
|
|
|
28 |
3 |
|
artikel
|
| 18 |
Strain-tuned mechanical, electronic, and optoelectronic properties of two-dimensional transition metal sulfides ZrS2: a first-principles study
|
Song, Qi
|
|
|
28 |
3 |
|
artikel
|
| 19 |
Structural characteristics and chemical reactivity of gold-based clusters Aun (n = 16, 17) toward lone pairs
|
Tho, Nguyen Huu
|
|
|
28 |
3 |
|
artikel
|
| 20 |
The comparative study of structural, electronic, and optical properties of hydrogen peroxide and its dihydrate under pressures: first-principle calculations
|
Yuan, Wen-Shuo
|
|
|
28 |
3 |
|
artikel
|
| 21 |
The electronic properties and water desalination performance of a photocatalytic TiO2/MoS2 nanocomposites bilayer membrane: a molecular dynamic simulation
|
Ibrahim, Qusai
|
|
|
28 |
3 |
|
artikel
|
| 22 |
Theoretical investigations on stability, sensitivity, energetic performance, and mechanical properties of CL-20/TNAD cocrystal explosive by molecular dynamics method
|
Hang, Gui-yun
|
|
|
28 |
3 |
|
artikel
|
| 23 |
Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fe-nicotianamine complexes in graminaceous plants
|
Gopika, S.
|
|
|
28 |
3 |
|
artikel
|
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