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509  Articles
1 of 52 pages  |  10  records  |  more records»
A theoretical study on the thymoquinone compound has been performed through two theoretical methods, DFT/B3LYP and HF with 6-31G, 6-31G(d, p) and 6-31++G(d, p) basis sets using Gaussian 09 program. Some theoretical properties, like vibrational and electro... see more

Lettuce is a vegetable plant whose needs always increase every year according to population growth. Therefore, it is necessary to make efforts to increase the production of lettuce by increasing the number of seeds per planting hole using the DFT hydropon... see more

The Density Functional Theory (DFT) with an approximation of generalised gradient is used for the study of elastic, thermodynamic and transport properties and for that of structural stability of ternary Half-Heuslers compounds X(X=Co, Rh and Ir)MnAs. This... see more

Aquaponik merupakan salah satu cara budidaya tanaman dengan hidroponik bersamaan dengan budidaya ikan, dimana air berputar terus tanpa berhenti. Pada sistem aquaponik tidak memerlukan nutrisi AB mix untuk memberikan unsur hara pada tanaman, tetapi unsur h... see more

Monosaccharide esters (MEs) are getting more attention from bioorganic chemists due to their biodegradable and drug-likeness properties. As a consequence, carbohydrate derivatives (sugar-based esters, SEs) are an essential part of medicinal chemistry. In ... see more

A computational Petra/Osiris/Molinspiration/DFT(POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of series of oxazaphosphinanes derivatives 1a-1f containing potential antifungal O,N-ph... see more

The dissociative chemisorption of hydrogen on both pure and Sc-incorporated Mg(0001) surfaces have been studied by ab initio density functional theory (DFT) calculation. The calculated dissociation energy of hydrogen molecule on a pure Mg(0001) surface (1... see more

Herein, (E)-4-{[(2-amino-5-chlorophenyl)imino]methyl}-5-(hydro­xymethyl)-2-methylpyridin-3-ol [HL] Schiff base and its [Cu(L)Cl] complex were newly synthesized and characterized by several spectroscopic methods. In addition, density functional theory (DFT... see more

L’étude de l’interaction Ni-CeO2 a été entreprise en utilisant une méthode ab initio basée sur la DFT+U. Dans une première étape, les valeurs du paramètre d’Hubbard, Ueff, ont été déterminées après ajustement du paramètre de maille et de l’énergie de gap ... see more
Ni |  CeO2 |  DFT+U |  GGA |  LDA |  Surfaces |  insertion |  adsorption
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