| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation
|
Sabbar, Ehsan H.
|
|
|
29 |
9 |
|
artikel
|
| 2 |
A DFT investigation of the catalytic oxidation of benzyl alcohol using graphene oxide
|
Chataoui, Hassan
|
|
|
29 |
9 |
|
artikel
|
| 3 |
A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid
|
Pornin, Wirachai
|
|
|
29 |
9 |
|
artikel
|
| 4 |
Adsorption behavior of O2 on U–Nb surface: a first-principles study
|
Zeng, Yizhi
|
|
|
29 |
9 |
|
artikel
|
| 5 |
A molecular electron density theory study of asymmetric Diels–Alder [4 + 2] reaction’s mechanism of furan with three substituted alkynes (5-R substituted-3-(3-(phenylsulfonyl)-propioloyl)-oxazolidin-2-one)
|
Boutadghart, Tarik
|
|
|
29 |
9 |
|
artikel
|
| 6 |
An adsorption isotherm identification method based on CNN-LSTM neural network
|
Liu, Kaidi
|
|
|
29 |
9 |
|
artikel
|
| 7 |
Analysis of the initial reaction mechanism of TKX-50 based on Raman intensity
|
Yang, Lei
|
|
|
29 |
9 |
|
artikel
|
| 8 |
A semiempirical method optimized for modeling proteins
|
Stewart, James J. P.
|
|
|
29 |
9 |
|
artikel
|
| 9 |
Computational insight towards the binding affinity and participation of aliphatic unsaturated sidearms of aza-18-crown-6 extractants for Sr2+ encapsulation in different solvent medium
|
Patidar, Rajesh
|
|
|
29 |
9 |
|
artikel
|
| 10 |
CO to formaldehyde transformation study on pristine and Au-modified BaTiO3(001) through DFT calculations
|
Comparán-Padilla, Víctor E.
|
|
|
29 |
9 |
|
artikel
|
| 11 |
Development and application of fragment-based de novo inhibitor design approaches against Plasmodium falciparum GST
|
Al-Qattan, Mohammed Nooraldeen Mahmod
|
|
|
29 |
9 |
|
artikel
|
| 12 |
DFT analysis of the adsorption of bisphenol A (BPA) on pristine and oxidized phosphorene
|
Cuautli, Cristina
|
|
|
29 |
9 |
|
artikel
|
| 13 |
Effect of solvents on intra- and inter-molecular interactions of oligothiophenes
|
Akman, Feride
|
|
|
29 |
9 |
|
artikel
|
| 14 |
Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6) ionic liquid crystal molecules investigated by computational methods
|
Gautam, Varsha
|
|
|
29 |
9 |
|
artikel
|
| 15 |
Explaining the selectivities and the mechanism of [3+2] cycloloaddition reaction between isoalantolactone and diazocyclopropane
|
Ouled Aitouna, Anas
|
|
|
29 |
9 |
|
artikel
|
| 16 |
Fractal nature of benzene stacking interactions
|
Jovanović, Nenad
|
|
|
29 |
9 |
|
artikel
|
| 17 |
In silico investigation of a novel anti-EGFR scFv-IL-24 fusion protein induces apoptosis in malignant cells
|
Zaroon,
|
|
|
29 |
9 |
|
artikel
|
| 18 |
Investigation of catalytic activity of metal doped nanocages (Ni-C72 and Ni-Al36P36) for ozone decomposition to oxygen molecules
|
Bayati, Alaa DHARI JAWAD Al-
|
|
|
29 |
9 |
|
artikel
|
| 19 |
Möbius carbon nanobelts interacting with heavy metal nanoclusters
|
Aguiar, C.
|
|
|
29 |
9 |
|
artikel
|
| 20 |
Molecular design of D–π–A–π–D small molecule donor materials with narrow energy gap for organic solar cells applications
|
Jin, Ruifa
|
|
|
29 |
9 |
|
artikel
|
| 21 |
Nanoscale friction behavior and deformation during copper chemical mechanical polishing process
|
Ngo, Thi-Thuy Binh
|
|
|
29 |
9 |
|
artikel
|
| 22 |
Penetration resistance of graphene oxide/epoxy resin coating—A molecular dynamics investigation
|
Li, Xian
|
|
|
29 |
9 |
|
artikel
|
| 23 |
Reactive molecular dynamics simulations on the decomposition process of 1,3,5-trinitro-1,3,5-triazine crystal under high temperatures and pressure
|
Sun, Zi-Jian
|
|
|
29 |
9 |
|
artikel
|
| 24 |
Role of graphene in scavenging methyl cations: a DFT study
|
Laskar, Baharul Islam
|
|
|
29 |
9 |
|
artikel
|
| 25 |
Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights
|
Chopra, Ishita
|
|
|
29 |
9 |
|
artikel
|
| 26 |
The co-adsorption of sulfate and metal ions on Al-doped graphene: a first principles study
|
Zhang, Yan
|
|
|
29 |
9 |
|
artikel
|
| 27 |
The crucial role of Y109 and R162 as catalytic residues of nanoKAZ: insights from molecular docking, molecular dynamics simulation, and quantum chemical investigations
|
Wu, Nan
|
|
|
29 |
9 |
|
artikel
|
| 28 |
The FP-LAPW/GAM-MPW1K approach: a reliable abinitio method for calculating the band gap of II-VI semiconductors monochalcogenides
|
Toumiat, Amor
|
|
|
29 |
9 |
|
artikel
|
| 29 |
Theoretical investigation of adsorption characteristics of typical additives for zinc electroplating
|
Ri, Song-Kyun
|
|
|
29 |
9 |
|
artikel
|
| 30 |
Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview
|
de Castro Silva Junior, Henrique
|
|
|
29 |
9 |
|
artikel
|
| 31 |
Uncovering the interactions between PME and PMEI at the gene and protein levels: Implications for the design of specific PMEI
|
Wang, Yueteng
|
|
|
29 |
9 |
|
artikel
|
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