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                             36 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 A DFT study of eugenol adsorption onto pure and Si-doped Al12N12 and B12N12 fullerene-like nanocages de Paul Zoua, Vincent
1240 C p.
 artikel
2 A DFT study to explore structural, electronic, optical and mechanical properties of lead-free Na2MoXO6 (X = Si, Ge, Sn) double perovskites for photovoltaic and optoelectronic applications Khan, Arshad
1240 C p.
 artikel
3 A DFT study to investigate BeXH3 (X = Ti, Zr) hydride perovskites for hydrogen storage application Usman, Muhammad
1240 C p.
 artikel
4 Adsorption and gas sensing properties of Cr and Mo modified TaS2 for CF3SO2F decomposition products Wang, Chengjiang
1240 C p.
 artikel
5 Adsorption and gas sensing properties of nCuO (n = 1, 2) doped WTe2 for discharge faults gases (CO, C2H2, CH4) in power transformers: A DFT study Wang, Peng
1240 C p.
 artikel
6 BC3-C3N monolayer for nitrosourea drug delivery: A DFT study Saadh, Mohamed J.
1240 C p.
 artikel
7 Characterization of o-B2N2 monolayer surface for effective sensing and detection of toxic nitrogen oxides Abed Hussein, Shaymaa
1240 C p.
 artikel
8 Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of heterocyclic derivatives with an extended π-System Hussein Azeez, Yousif
1240 C p.
 artikel
9 Comparative theoretical analysis of thermal stability of vinylheptafulvenes with fused cycles Kostjukov, Victor V.
1240 C p.
 artikel
10 Computational study on single atom anchored on B2C3P monolayer as electrocatalysts for nitrogen reduction reaction Xu, Qiang
1240 C p.
 artikel
11 Computational study on the bifurcation mechanism in the H2CO− + CH3Cl →CH3CH2O + Cl−/H2CO + CH3 + Cl− reaction: The importance of intramolecular vibrational redistributions Murakami, Tatsuhiro
1240 C p.
 artikel
12 Computational study on the thioguanine anticancer drug interaction with AIN nanostructures: DFT outlook of solvent effect, AIM analysis and Marcus theory of electron-transfer Yang, Ziqi
1240 C p.
 artikel
13 Design and modification thienonaphthalimides based non-fullerene acceptors for organic solar cells with high photovoltaic performance in visible light absorption range Li, Shenwei
1240 C p.
 artikel
14 Designing and computational investigation of acceptor for dye-sensitized solar cell and nonlinear optical properties Singh, Priya
1240 C p.
 artikel
15 DFT-aided stereo-structural and electronic structure studies of poly-hydroxyl substituted chlorophyllous molecules Zhang, Xiong
1240 C p.
 artikel
16 Editorial Board
1240 C p.
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17 Enhanced adsorption of lung cancer biomarkers using Biphenyl-Derived quantum dots Abdelsalam, Hazem
1240 C p.
 artikel
18 Exploration of Na-based NaXO3 (X = Ge, Si) oxide-perovskites: A density functional theory study Bibi, Nazia
1240 C p.
 artikel
19 Exploring the influence of fused heterocyclic donor moieties on optical nonlinearity of styrylthiophene based chromophores: A DFT study Haq, Saadia
1240 C p.
 artikel
20 Exploring tunable optoelectronic properties of two-dimensional GaS/PtSSe heterostructures under biaxial strain and external electric field Liu, Qiong
1240 C p.
 artikel
21 First principles study of structural and optoelectronic properties of semiconductor NaBeP x N 1 − x alloys for photovoltaic applications Toual, Y.
1240 C p.
 artikel
22 Influence of alloying elements on stacking fault energy in Ni and Ni-based alloy: A first–principles study Patra, Paramita
1240 C p.
 artikel
23 Influence of vacancies on melting points of tungsten at high pressure Zhang, Huai-Yong
1240 C p.
 artikel
24 Investigation of ion pairs in electrochemical hexacyanoferrate(II)– hexacyanoferrate(III) system in presence of supporting electrolyte Taherkhani, Farid
1240 C p.
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25 Molecular design and theoretical investigation of TNI based materials Liu, Wenjun
1240 C p.
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26 Neutral and cation 1,2-dichloropropane molecular structures and energies investigated by DFT and ab initio methods Rogério, Diego de O.
1240 C p.
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27 Phosphorylation reaction mechanism of 5,7-Dichloro-4,6-DinitroBenzofuroxane Benassi, E.
1240 C p.
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28 Pyrolysis mechanism of α-CPP and β-CPP fuels by ReaxFF molecular dynamics Chen, Menghui
1240 C p.
 artikel
29 The barrier to internal rotation in silabutenes: A density functional theory study Bedoura, Sultana
1240 C p.
 artikel
30 The curious case of S4N4 − A reinvestigation Al-Yassiri, Muntadar A.H.
1240 C p.
 artikel
31 Theoretical exploration of the effects of alkali metal atoms on the structures and electronic properties of silicon clusters Li, Ke
1240 C p.
 artikel
32 Theoretical investigation of the nickel-catalyzed Mizoroki-Heck/Amination reaction towards the synthesis of biologically active Indolo[2,1-a] isoquinolines derivatives Xiang, Xin
1240 C p.
 artikel
33 Theoretical investigations on the atmospheric reaction of n-C3H7O2 with ClO radicals Pan, Yaru
1240 C p.
 artikel
34 The promotion mechanisms of Mo for the dry reforming of methane reaction over a Mo-doped Ni(2 1 1) bimetallic catalyst Cui, Tianxiao
1240 C p.
 artikel
35 Unveiling 5-fluorouracil anti-cancer drug encapsulation within pristine and silver-doped boron, aluminum, and gallium nitride nanotubes: A DFT investigation for advancing nanomedicine Hameed, Bahjat S.
1240 C p.
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36 Virtual expedition into nature’s pharmacy: Unveiling promising anticancer compounds from Dendrophthoe falcata through in-silico exploration Kumar, Shiv
1240 C p.
 artikel
                             36 gevonden resultaten
 
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