| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study on the potential application of carbon nitride nanosheets in Na-ion batteries
|
Ye, Chenqing
|
|
|
28 |
2 |
|
artikel
|
| 2 |
A molecular modeling on the boron trichloride gas detection by S- and Cr-doped graphyne
|
Wu, Lianxue
|
|
|
28 |
2 |
|
artikel
|
| 3 |
An in silico study to unveil potential drugs and vaccine chimera for HBV capsid assembly protein: combined molecular docking and dynamics simulation approach
|
Ismail, Saba
|
|
|
28 |
2 |
|
artikel
|
| 4 |
Carbon-hydrogen bond activation in bridging cyclobutadiene ligands in unsaturated binuclear vanadium carbonyl derivatives
|
Song, Chongyao
|
|
|
28 |
2 |
|
artikel
|
| 5 |
Comparison of green bio-based cerium/alginate vs. copper/alginate beads: a study of vibrational and thermal properties using experimental and theoretical methods
|
Elhoudi, Mohammed
|
|
|
28 |
2 |
|
artikel
|
| 6 |
Density functional theory investigation to surface modification of boron nitride nanotubes
|
Rajhi, Ali A.
|
|
|
28 |
2 |
|
artikel
|
| 7 |
Design, synthesis, and comparative study of optoelectronic properties of arylated triazine-based sulfanilamide derivatives through Suzuki–Miyaura cross-coupling reactions
|
Khalid, Iqra
|
|
|
28 |
2 |
|
artikel
|
| 8 |
DFT study on the synthesis of trifluoroacetophenone from palladium complex LnPd(Ph)CF3 (Ln = Xantphos or DtBPF) and CO
|
Zhang, XingXui
|
|
|
28 |
2 |
|
artikel
|
| 9 |
Effects of non-essential protein on D-glucose to control diabetes: DFT approach
|
Tiwary, Shreya
|
|
|
28 |
2 |
|
artikel
|
| 10 |
Excitation of rhodamine 800 in aqueous media: a theoretical investigation
|
Kostjukov, Victor V.
|
|
|
28 |
2 |
|
artikel
|
| 11 |
Fluorinated graphene nanomaterial causes potential mechanical perturbations to a biomembrane
|
Gu, Zonglin
|
|
|
28 |
2 |
|
artikel
|
| 12 |
Insights on choline chloride–based deep eutectic solvent (reline) + primary alcohol mixtures: a molecular dynamics simulation study
|
Kumar, Kishant
|
|
|
28 |
2 |
|
artikel
|
| 13 |
Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism
|
de la Nuez Veulens, Ania
|
|
|
28 |
2 |
|
artikel
|
| 14 |
Reactive molecular dynamics simulations on thermal decomposition of 3-methyl-2,6-dinitrophenol
|
Zhao, Jiaxiang
|
|
|
28 |
2 |
|
artikel
|
| 15 |
Residue interactions affecting the deprotonation of internal guanine moieties in oligodeoxyribonucleotides, calculated by FMO methods
|
González-Olvera, Julio C.
|
|
|
28 |
2 |
|
artikel
|
| 16 |
Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts”
|
Kovalenko, Andriy
|
|
|
28 |
2 |
|
artikel
|
| 17 |
Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene
|
Hussnain, Muhammad
|
|
|
28 |
2 |
|
artikel
|
| 18 |
Structural and molecular properties of complexes of biomolecules and metal–organic frameworks: dispersion-corrected DFT treatment
|
Bakhshandeh, Anahita
|
|
|
28 |
2 |
|
artikel
|
| 19 |
Structural, electronic, and mechanical properties of Y7Ru4InGe12: a first-principle study
|
Wang, Gao-Min
|
|
|
28 |
2 |
|
artikel
|
| 20 |
Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran
|
Periyasamy, K.
|
|
|
28 |
2 |
|
artikel
|
| 21 |
The effects of mutation on the drug binding affinity of Neuraminidase: case study of Capsaicin using steered molecular dynamics simulation
|
Sedighpour, Danial
|
|
|
28 |
2 |
|
artikel
|
| 22 |
The impact of misorientation on the grain boundary energy in bi-crystal copper: an atomistic simulation study
|
Wang, Ke
|
|
|
28 |
2 |
|
artikel
|
| 23 |
Ursolic acid as a potential inhibitor of Mycobacterium tuberculosis cytochrome bc1 oxidase—a molecular modelling perspective
|
Tembe, Ntombikayise
|
|
|
28 |
2 |
|
artikel
|
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