| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Amine-functionalized ionic liquids for CO2 capture
|
Zhu, Xueying
|
|
|
26 |
12 |
|
artikel
|
| 2 |
Correction to: MEAM-based MD calculations of melting temperature for Fe
|
Jin, Hak-Son
|
|
|
26 |
12 |
|
artikel
|
| 3 |
DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1–20) clusters
|
Benaida, Meriem
|
|
|
26 |
12 |
|
artikel
|
| 4 |
Electrocatalysis of molecular oxygen reduction reaction at liquid-liquid interface and DFT computational study of proton transfer from the conjugate acid of 2,2′-dipyridylamineto oxygen
|
Soleymani-Bonoti, Fatemeh
|
|
|
26 |
12 |
|
artikel
|
| 5 |
Embedded atom method potential for hydrogen on palladium surfaces
|
Ciufo, Ryan A.
|
|
|
26 |
12 |
|
artikel
|
| 6 |
Evaluation of the bound state energies of some diatomic molecules from the approximate solutions of the Schrodinger equation with Eckart plus inversely quadratic Yukawa potential
|
Ita, Benedict I.
|
|
|
26 |
12 |
|
artikel
|
| 7 |
External electric field reduces the explosive sensitivity: a theoretical investigation into the hydrogen transference kinetics of the NH2NO2∙∙∙H2O complex
|
Ren, Fu-de
|
|
|
26 |
12 |
|
artikel
|
| 8 |
Halogen bonding interactions in the XC5H4N···YCF3 (X = CH3, H, Cl, CN, NO2; Y = Cl, Br, I) complexes
|
Sun, Yuanyuan
|
|
|
26 |
12 |
|
artikel
|
| 9 |
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA
|
Bello, Martiniano
|
|
|
26 |
12 |
|
artikel
|
| 10 |
Improving the optical properties of [5] circulene with different electron donors and acceptor substitutions (push-pull system)
|
Hamidi, Abbas
|
|
|
26 |
12 |
|
artikel
|
| 11 |
In-silico identification of adsorbent for separation of ethane/ethylene mixture
|
Solanki, Viral A.
|
|
|
26 |
12 |
|
artikel
|
| 12 |
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity
|
Alsalme, Ali
|
|
|
26 |
12 |
|
artikel
|
| 13 |
Molecular approach about the effect of water on the electrochemical behaviour of Ag+ ions in urea-choline chloride-water mixture
|
Bezerra-Neto, João R.
|
|
|
26 |
12 |
|
artikel
|
| 14 |
Molecular basis for drug repurposing to study the interface of the S protein in SARS-CoV-2 and human ACE2 through docking, characterization, and molecular dynamics for natural drug candidates
|
Alazmi, Meshari
|
|
|
26 |
12 |
|
artikel
|
| 15 |
Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants
|
Zhu, Jie
|
|
|
26 |
12 |
|
artikel
|
| 16 |
Probing the structural, electronic, and adsorptive properties of Au16O2– clusters
|
Zhan, Qian
|
|
|
26 |
12 |
|
artikel
|
| 17 |
Reaction mechanism of chloramphenicol with hydroxyl radicals for advanced oxidation processes using DFT calculations
|
Xu, Lejin
|
|
|
26 |
12 |
|
artikel
|
| 18 |
Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory
|
Mu, Tianwei
|
|
|
26 |
12 |
|
artikel
|
| 19 |
Strengthening mechanisms of graphene in copper matrix nanocomposites: A molecular dynamics study
|
Zhang, Yuhang
|
|
|
26 |
12 |
|
artikel
|
| 20 |
Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method
|
Gasmi, F. Z.
|
|
|
26 |
12 |
|
artikel
|
| 21 |
Study on the halogen bond and π-π stacking interaction between fluoro substituted iodobenzene and pyrazine
|
Zhu, Hongyu
|
|
|
26 |
12 |
|
artikel
|
| 22 |
Theoretical investigation on hydrogen bond interaction between adrenaline and hydrogen sulfide
|
Mohamed, Amr
|
|
|
26 |
12 |
|
artikel
|
| 23 |
Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cells
|
Bouzineb, Yassir
|
|
|
26 |
12 |
|
artikel
|
| 24 |
Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics
|
Iftikhar, Tayyaba
|
|
|
26 |
12 |
|
artikel
|
Tijdschrift beschrijving