DFT calculation of hydrothermal mechanism on preparation of MoS2
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04521-2
Abstract: Basing on the simplest hydrothermal system containing deionized water, hexa-ammonium molybdate, and thiourea, hydrothermal mechanism on preparation of MoS2 was studied by DFT calculation. Hydrothermal process was divided into four steps which covered ionization equilibrium,… read more here.
Keywords: mechanism preparation; hydrothermal mechanism; dft calculation; preparation mos2 ... See more keywords
Highly selective recovery of Au(III) from wastewater by thioctic acid modified Zr-MOF: Experiment and DFT calculation
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Engineering Journal"
DOI: 10.1016/j.cej.2019.122511
Abstract: Abstract A novel adsorbent (UiO-66-TA) was presented by modifying metal-organic framework composites with thioctic acid. UiO-66-TA were characterized by fourier transform infrared (FT-IR), field emission scanning electron microscopy (FESEM), thermogravimetric (TG), Brunner-Emment-Teller (BET) measurement and… read more here.
Keywords: dft calculation; highly selective; thioctic acid; adsorption ... See more keywords
Computational calculation identified optimal binding sites in nano-sized magnetic-cored dendrimer.
Sign Up to like & getrecommendations! Published in 2018 at "Chemosphere"
DOI: 10.1016/j.chemosphere.2018.06.174
Abstract: Magnetic-cored dendrimers (MDs) with amino groups were prepared with the formation of poly(amidoamine) dendrimer on the surface of magnetite nanoparticles (MNPs). The experiment involved the binding of four different heavy metal ions including Pb (II),… read more here.
Keywords: calculation; magnetic cored; metal; binding ... See more keywords
Moisture removal mechanism of low-rank coal by hydrothermal dewatering: Physicochemical property analysis and DFT calculation
Sign Up to like & getrecommendations! Published in 2017 at "Fuel"
DOI: 10.1016/j.fuel.2016.09.071
Abstract: Abstract High moisture content greatly restricts the large-scale utilization of low-rank coals (LRCs). Hydrothermal dewatering (HTD) is a promising technique for dewatering and upgrading LRCs. Chinese lignite from XiMeng Mine in Inner Mongolia was upgraded… read more here.
Keywords: moisture; water; removal; dft calculation ... See more keywords
Advancing insights on β-cyclodextrin inclusion complexes with SSRIs through lens of X-ray diffraction and DFT calculation
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Pharmaceutics"
DOI: 10.1016/j.ijpharm.2021.121113
Abstract: Depression—the global crisis hastened by the coronavirus outbreak, can be efficaciously treated by the selective serotonin reuptake inhibitors (SSRIs). Cyclodextrin (CD) inclusion complexation is a method of choice for reducing side effects and improving bioavailability… read more here.
Keywords: inclusion; ray diffraction; cyclodextrin inclusion; dft calculation ... See more keywords
Enhancement mechanism of photocatalytic activity for MoS2/Ti3C2 Schottky junction: Experiment and DFT calculation
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2021.161411
Abstract: Abstract It is very significant to boost separation efficiency of photoinduced charge carriers and to extend absorption light range from ultraviolet light into visible light region for photocatalysts. Here, Ti3C2 incorporation boosted the separation efficiency… read more here.
Keywords: dft calculation; mos2 ti3c2; photocatalytic activity; visible light ... See more keywords
Synthesis, characterization, DFT calculation, biological and molecular docking of Cu(II) complex of pyrimidine derived Schiff base ligand
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Saudi Chemical Society"
DOI: 10.1016/j.jscs.2021.101225
Abstract: Abstract Biologically active Cu(II) complex was synthesized from pyrimidine based Schiff base ligand 4-choloro-2-(((4,6-dimethoxypyrimidin-2-yl)imino)methyl)phenol. The prepared ligand and its Cu(II) complex were characterized by analytical and spectroscopic techniques. Molar conductance result suggests that prepared Cu(II)… read more here.
Keywords: base ligand; dft calculation; geometry; ligand ... See more keywords
1,10-Phenanthroline-based hexacatenar LCs with complex self-assembly, photophysical and binding selectivity behaviors
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.116892
Abstract: Abstract A novel series of V-shaped phenanthroline-based hexacatenars containing a 1,10-phenanthroline which was substituted on 2,9- positions with two cyanovinyl units were synthesized using oxidation and Knoevenagel reactions. The self-assembly, photophysical properties and chemosensor behavior… read more here.
Keywords: lcs; dft calculation; phenanthroline based; assembly photophysical ... See more keywords
DFT Calculation and MD Simulation Studies on Gemini Surfactant Corrosion Inhibitor in Acetic Acid Media
Sign Up to like & getrecommendations! Published in 2023 at "Polymers"
DOI: 10.3390/polym15092155
Abstract: Gemini surfactant corrosion inhibitor (CI) is one type of CI mainly used in mitigating corrosion in the complex system of oil/gas production industries. Computer modeling methods such as density functional theory (DFT) calculation and molecular… read more here.
Keywords: dft calculation; gemini surfactant; corrosion inhibitor; simulation ... See more keywords
Adsorption of lead ion on the hydrated rutile (110) surface: a DFT calculation study
Sign Up to like & getrecommendations! Published in 2019 at "Physicochemical Problems of Mineral Processing"
DOI: 10.5277/ppmp19016
Abstract: The adsorption behavior of lead species on the hydrated rutile surface was investigated with inductively coupled plasma mass spectrometry (ICP-MS) measurements and density functional theory (DFT) calculations. ICP-MS experiments suggested that lead species can be… read more here.
Keywords: dft calculation; water; hydrated rutile; surface ... See more keywords