| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio structural study of 2-imino-4-thiazolidinone derivatives and their anti-proliferative activity against A549 and H460 human lung carcinoma cells
|
Kouchkar, Khaoula
|
|
|
1228 |
C |
p.
|
artikel
|
| 2 |
A DFT insight into magnetic, optoelectronic and thermoelectric properties of h-Zn1-xCuxS monolayer
|
Es-Smairi, A.
|
|
|
1228 |
C |
p.
|
artikel
|
| 3 |
Ag-doped Monolayer and Bilayer Graphene for the Gas Sensor and Purifier of Industrial Oils
|
Mohammadi-Manesh, Ebrahim
|
|
|
1228 |
C |
p.
|
artikel
|
| 4 |
Alloy and media effects on the ethanol partial oxidation catalyzed by bimetallic Pt6M (M = Co, Ni, Cu, Zn, Ru, Rh, Pd, Sn, Re, Ir, and Pt)
|
Lu, Nan
|
|
|
1228 |
C |
p.
|
artikel
|
| 5 |
A Rational design of Dithieno-Benzo-Dithiophene based acceptors for organic solar cells
|
Chutia, Tridip
|
|
|
1228 |
C |
p.
|
artikel
|
| 6 |
A theoretical study on the separation of CO2/CH4 through MFI zeolite
|
Zhang, Manjie
|
|
|
1228 |
C |
p.
|
artikel
|
| 7 |
Chemical sensing properties of σ-PXene sheets towards dioxin vapours – A first-principles insight
|
Nagarajan, V.
|
|
|
1228 |
C |
p.
|
artikel
|
| 8 |
Comparative insight into activation of methane by ScAl2O2 − and Sc from a theoretical study
|
Junxi, Liang
|
|
|
1228 |
C |
p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
|
1228 |
C |
p.
|
artikel
|
| 10 |
Enriching the electronic populations of D-π-A type ON-OFF solar switches with sp2 hybridization: A TD-DFT possibility to create pull-push effect
|
Hassan, Abrar U.
|
|
|
1228 |
C |
p.
|
artikel
|
| 11 |
First-principles outlook of two-dimensional B3O3 monolayer as an anode material for non-lithium ion (K+, Ca2+, and Al3+) batteries
|
Kaviani, Sadegh
|
|
|
1228 |
C |
p.
|
artikel
|
| 12 |
Fritz Grein and his scientific career exceeding 65 years
|
Thakkar, Ajit J.
|
|
|
1228 |
C |
p.
|
artikel
|
| 13 |
Further revealing reaction mechanism on the oxidation behavior of the vanillyl alcohol
|
Dong, Shuqi
|
|
|
1228 |
C |
p.
|
artikel
|
| 14 |
Impact of Strain on Electronic and Optical Properties of MgClBr Monolayer: First-principle Calculation
|
Naik, Yashasvi
|
|
|
1228 |
C |
p.
|
artikel
|
| 15 |
Interaction between drug molecule and inverse spinel surfaces in aqueous solution: Insights from DFT and DMC simulation
|
Khnifira, Malika
|
|
|
1228 |
C |
p.
|
artikel
|
| 16 |
Interaction of serotonin and histamine with water and ethanol: Evidence from theoretical investigations
|
Afroz Bakht, Md.
|
|
|
1228 |
C |
p.
|
artikel
|
| 17 |
Interaction of the transition state of the Claisen rearrangement with surface of carbon nanotubes to predict catalytic activity
|
Vakulin, Ivan
|
|
|
1228 |
C |
p.
|
artikel
|
| 18 |
Intermediate-catalyzed mechanism for the bromination of alkenes
|
Mazzuca, James W.
|
|
|
1228 |
C |
p.
|
artikel
|
| 19 |
Investigation of structural, electronic, and optical properties of zintl phase of Ba3In2As4: A DFT study for optoelectronic application
|
Akbar, Seher
|
|
|
1228 |
C |
p.
|
artikel
|
| 20 |
Investigation of the molecular mechanism and diastereoselectivity in the [3 + 2] cycloaddition reaction between acetonitrile oxide and Cis-3,4-Dichlorocyclobutene: Insights from MEDT and docking study
|
Ouled Aitouna, Abdelhak
|
|
|
1228 |
C |
p.
|
artikel
|
| 21 |
Non-covalent interactions in biocompatible platforms for drug delivery: Mg2(olsalazine) Metal-Organic Framework with phenylethylamine, dopamine and sertraline
|
Medel, Erika
|
|
|
1228 |
C |
p.
|
artikel
|
| 22 |
Outstanding sensing property of Cu-substituted MoTe2 monolayer upon SF6 decomposed species from first-principles calculations
|
Zhou, Xiu
|
|
|
1228 |
C |
p.
|
artikel
|
| 23 |
Quantum chemical exploration of the mechanism of Robinson–Gabriel reaction
|
Hirlekar, Bhakti Umesh
|
|
|
1228 |
C |
p.
|
artikel
|
| 24 |
Sensing properties of SF6 decomposition gas sensor based on Rh doped α-AsP monolayer
|
Dongyue, Wu
|
|
|
1228 |
C |
p.
|
artikel
|
| 25 |
Solvation behavior of phenolic pollutants in aqueous solutions of imidazolium-based ionic liquids: A molecular dynamics simulations study
|
Gougheri, Maryam Sadeghi
|
|
|
1228 |
C |
p.
|
artikel
|
| 26 |
Spectroscopic, structural and conformational investigations of the major constituent of the clove oil: Eugenol
|
Kumar Yadav, Rohit
|
|
|
1228 |
C |
p.
|
artikel
|
| 27 |
Structure, energetics and vibrational spectra of small (CO)n clusters (n = 2–6): A quantum chemical investigation
|
Kumar Oram, Binod
|
|
|
1228 |
C |
p.
|
artikel
|
| 28 |
The complex-formation dynamics of O + H(D)2 + (v = 0,1; j = 0) reactions on 12A'' and 12A′
|
Pan, Jiangru
|
|
|
1228 |
C |
p.
|
artikel
|
| 29 |
The investigation of two-dimensional nanosheet (CC, BC3, NC3) as a potential drug delivery platform for isoniazid drug
|
Soleymanabadi, Hamed
|
|
|
1228 |
C |
p.
|
artikel
|
| 30 |
Theoretical investigation on the structural properties, scavenging mechanism and toxicological profile of Nymphaeol C, a flavanone in Macaranga Tanarius
|
Gopika Krishnan, G.S.
|
|
|
1228 |
C |
p.
|
artikel
|
| 31 |
The role of anagostic interactions in the Pd−Superoxo formation in aerobic Pd catalysed C–C coupling reaction: What do DFT computations reveal?
|
Rasu, Arulkumar
|
|
|
1228 |
C |
p.
|
artikel
|
| 32 |
Towards red thermally activated delayed fluorescence emitter: Molecular design and property prediction of phenothiazine-triphenyltriazine derivative
|
An, Lin
|
|
|
1228 |
C |
p.
|
artikel
|
| 33 |
Uncovering the remarkable electrochemical performance of B2N2 monolayer as a promising candidate for Mg-ion batteries
|
Hsu, Chou-Yi
|
|
|
1228 |
C |
p.
|
artikel
|
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