| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comprehensive correlated analysis of Ra-Doped (ZnO2, ZnO) for optoelectronic applications: a first-principle study
|
Moin, Muhammad
|
|
|
29 |
2 |
|
artikel
|
| 2 |
Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach
|
Kuo, Jenn-Kun
|
|
|
29 |
2 |
|
artikel
|
| 3 |
A PLS study on the psychotropic activity for a series of cannabinoid compounds
|
Chiari, Laise P. A.
|
|
|
29 |
2 |
|
artikel
|
| 4 |
CO2 adsorption enhancement and charge transfer characteristics for composite graphene doped with atoms at defect sites
|
Yang, Ning
|
|
|
29 |
2 |
|
artikel
|
| 5 |
Density function theory calculation to study the oxidation potential of electron-donating compounds; affirming the oxidation mechanism by NICS calculations
|
Beheshti, Abolghasem
|
|
|
29 |
2 |
|
artikel
|
| 6 |
Distributed functional-group polarizabilities in polypeptides and peptide clusters toward accurate prediction of electro-optical properties of biomacromolecules
|
Rodrigues, José L.
|
|
|
29 |
2 |
|
artikel
|
| 7 |
Effects of pressure on structural, electronic, optical, and mechanical properties of nitrogen-rich energetic material: 6-azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at)
|
Li, Hong-Yan
|
|
|
29 |
2 |
|
artikel
|
| 8 |
Estimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method
|
Souza, Larissa. C. A.
|
|
|
29 |
2 |
|
artikel
|
| 9 |
First-principles calculations of Mg2FeH6 under high pressures and hydrogen storage properties
|
Ziani, H.
|
|
|
29 |
2 |
|
artikel
|
| 10 |
Fragmentation route of doubly ionized benzene, aniline, and nitroanilines monomers using a novel protocol from density functional theory and QTAIM
|
Oliveira, Carlos X.
|
|
|
29 |
2 |
|
artikel
|
| 11 |
Hydrogen physisorption on the (BeO)n, B2H4(Be,Ti), and B6Ti3 metal clusters: a computational study of energies and atomic charges
|
Vasconcellos, L. C.
|
|
|
29 |
2 |
|
artikel
|
| 12 |
Insight into the glycerol extraction from biodiesel using deep eutectic solvents
|
Sailau, Zhassulan
|
|
|
29 |
2 |
|
artikel
|
| 13 |
In silico peptide-based therapeutics against human colorectal cancer by the activation of TLR5 signaling pathways
|
Hossen, Md. Rubel
|
|
|
29 |
2 |
|
artikel
|
| 14 |
Intermolecular interactions between the heavy-atom analogues of acetylene T2H2 (T = Si, Ge, Sn, Pb) and HCN
|
Chen, Yishan
|
|
|
29 |
2 |
|
artikel
|
| 15 |
Mechanistic insights into aerobic oxidative cleavage of glycol catalyzed by an Anderson-type polyoxometalate [IMo6O24]5−
|
Almi, Meriem
|
|
|
29 |
2 |
|
artikel
|
| 16 |
Molecular dynamics simulations of the decomposition and Us–Up relationship of RDX molecular crystal subjected to high velocity impact
|
Pahari, P.
|
|
|
29 |
2 |
|
artikel
|
| 17 |
Molecular engineering on D-π-A organic dyes with flavone-based different acceptors for highly efficient dye-sensitized solar cells using experimental and computational study
|
Ammasi, Arunkumar
|
|
|
29 |
2 |
|
artikel
|
| 18 |
Molecular structure and spectroscopic properties of two radicals of C4H2N: a DFT study
|
Song, Xiaomin
|
|
|
29 |
2 |
|
artikel
|
| 19 |
Multilamellar spherical micelles of alkali lignin: dissipative particle dynamics simulations
|
Zhu, Guodian
|
|
|
29 |
2 |
|
artikel
|
| 20 |
Non-covalent interactions in the monohydrated complexes of 1,2,3,4–tetrahydroisoquinoline
|
Das, Santu
|
|
|
29 |
2 |
|
artikel
|
| 21 |
RETRACTED ARTICLE: Application of zinc oxide nano-tube as drug-delivery vehicles of anticancer drug
|
Kadhim, Mustafa M.
|
|
|
29 |
2 |
|
artikel
|
| 22 |
Solar photodegradation of Rhodamine B dye by Cu2O/TiO2 heterostructure: experimental and computational studies of degradation and toxicity
|
Messaadia, L.
|
|
|
29 |
2 |
|
artikel
|
| 23 |
Structure and dynamics of 5-lipoxygenase and its complexes — a molecular dynamics simulation study
|
Duran, Shahid
|
|
|
29 |
2 |
|
artikel
|
| 24 |
Study on the solubilization effect of 7-ethyl-10-hydroxycamptothecin based on molecular docking and molecular dynamics simulation
|
Wu, Min
|
|
|
29 |
2 |
|
artikel
|
| 25 |
Targeting Y220C mutated p53 by Foeniculum vulgare-derived phytochemicals as cancer therapeutics
|
Garg, Saksham
|
|
|
29 |
2 |
|
artikel
|
| 26 |
TDDFT calculations of the PETN’s ultraviolet absorption spectrum under the electric field loading
|
Zhang, Bao-sen
|
|
|
29 |
2 |
|
artikel
|
| 27 |
The adsorption of single Au atom and nucleation on γ-Al2O3 surfaces
|
Hu, Song
|
|
|
29 |
2 |
|
artikel
|
| 28 |
Theoretic measure and thermal properties of a standard Morse potential model
|
Onate, C. A.
|
|
|
29 |
2 |
|
artikel
|
| 29 |
Xanthatin and 8-epi-xanthatin as new potential colchicine binding site inhibitors: a computational study
|
Alpízar-Pedraza, Daniel
|
|
|
29 |
2 |
|
artikel
|
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