| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio simulations of black and blue phosphorene functionalised with chemical groups for biomolecule anchoring
|
Ledur, Cristian M.
|
|
|
27 |
12 |
|
artikel
|
| 2 |
Ab initio study of the biogenic amino acids
|
Vranovičová, Beata
|
|
|
27 |
12 |
|
artikel
|
| 3 |
A correction into “Theoretical prediction of the trigger linkage, cage strain and explosive sensitivity of CL-20 in the external electric fields”
|
Ren, Fu-de
|
|
|
27 |
12 |
|
artikel
|
| 4 |
Adsorption and dehydration of ethanol on isomorphously B, Al, and Ga substituted H-ZSM-5 zeolite: an embedded ONIOM study
|
Maeboonruan, Nattida
|
|
|
27 |
12 |
|
artikel
|
| 5 |
A theoretical investigation of decorated novel triazoles as DSSCs in PV devices
|
Coetzee, Louis-Charl Cloete
|
|
|
27 |
12 |
|
artikel
|
| 6 |
Atomistic mechanisms of the tautomerization of the G·C base pairs through the proton transfer: quantum-chemical survey
|
Brovarets’, Ol’ha O.
|
|
|
27 |
12 |
|
artikel
|
| 7 |
Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations
|
Vakili, Mohammad
|
|
|
27 |
12 |
|
artikel
|
| 8 |
Catalytic oxidation of CH4 into CH3OH using C24N24-supported single-atom catalyst
|
Zhang, Shujie
|
|
|
27 |
12 |
|
artikel
|
| 9 |
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”
|
Gusarov, Sergey
|
|
|
27 |
12 |
|
artikel
|
| 10 |
Conformational preferences of Ac-Pro-azaXaa-NHMe (Xaa = Asn, Asp, Ala) and the effect of intramolecular hydrogen bonds on their stability in gas phase and solution
|
El Khabchi, Mouna
|
|
|
27 |
12 |
|
artikel
|
| 11 |
Destabilization of the Alzheimer’s amyloid-β peptide by a proline-rich β-sheet breaker peptide: a molecular dynamics simulation study
|
Kanchi, Pavan Krishna
|
|
|
27 |
12 |
|
artikel
|
| 12 |
DFT calculation, molecular docking, and molecular dynamics simulation study on substituted phenylacetamide and benzohydrazide derivatives
|
Yele, Vidyasrilekha
|
|
|
27 |
12 |
|
artikel
|
| 13 |
Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes
|
Eghbalian, Mohesn
|
|
|
27 |
12 |
|
artikel
|
| 14 |
Energy and momentum eigenspectrum of the Hulthén-screened cosine Kratzer potential using proper quantization rule and SUSYQM method
|
Purohit, Kaushal R.
|
|
|
27 |
12 |
|
artikel
|
| 15 |
First-principles studies on two-dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug
|
Rahimi, Rezvan
|
|
|
27 |
12 |
|
artikel
|
| 16 |
Glycosylation promotes the cancer regulator EGFR-ErbB2 heterodimer formation — molecular dynamics study
|
Motamedi, Zahra
|
|
|
27 |
12 |
|
artikel
|
| 17 |
Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group
|
Liu, Xiaohu
|
|
|
27 |
12 |
|
artikel
|
| 18 |
Long-bonding and bonding nature in noble gas insertion compounds MNgBY of transition metal-boron bond
|
Liu, Yan Tao
|
|
|
27 |
12 |
|
artikel
|
| 19 |
Predicting bilayer B50, B52, B56, and B58: structural evolution in bilayer B48–B72 clusters
|
Yan, Qiao-Qiao
|
|
|
27 |
12 |
|
artikel
|
| 20 |
Quantum chemical studies of mercaptan gas detection with calcium oxide nanocluster
|
Heravi, Mohammad Reza Poor
|
|
|
27 |
12 |
|
artikel
|
| 21 |
Quantum chemical study of reaction mechanism between plutonium and nitrogen
|
Zhao, Zhao-Yang
|
|
|
27 |
12 |
|
artikel
|
| 22 |
Substitution effects via aromaticity, polarizability, APT, AIM, IR analysis, and hydrogen adsorption in C20-nTin nanostructures: a DFT survey
|
Cao, Yan
|
|
|
27 |
12 |
|
artikel
|
| 23 |
Sulfonated melanin derivatives: theoretical evaluation of local reactivities and chemical structures
|
Cuba, João P. B.
|
|
|
27 |
12 |
|
artikel
|
| 24 |
Theoretical investigation into the solvent effect on the thermal decomposition of RDX in tetrahydrofuran, acetone, toluene, and benzene
|
Ren, Fu-de
|
|
|
27 |
12 |
|
artikel
|
| 25 |
Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [BnXn]2− clusters
|
Tahaoğlu, Duygu
|
|
|
27 |
12 |
|
artikel
|
| 26 |
Thermal stability of water polyhedra with square faces
|
Gudkovskikh, Sergey V.
|
|
|
27 |
12 |
|
artikel
|
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