CuI@amine-functionalized halloysite as an efficient heterogeneous catalyst for promoting A3 coupling reaction under ultrasonic irradiation: a combination of experimental and DFT simulation
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DOI: 10.1007/s10934-017-0495-x
Abstract: Two novel hybrid catalysts based on incorporation of CuI in amine-functionalized halloysite using two different amine functionalization agents, i.e. 3-aminopropyl-triethoxysilane, APTES, and N-[3-(trimethoxysilyl)propyl] ethylenediamine, AEAPTMS, have been synthesized and characterized by using SEM/EDX, XRD, FTIR,… read more here.
Keywords: amine functionalized; dft simulation; functionalized halloysite; reaction ... See more keywords
Experimental and DFT simulation study of a novel felodipine cocrystal: Characterization, dissolving properties and thermal decomposition kinetics
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Pharmaceutical and Biomedical Analysis"
DOI: 10.1016/j.jpba.2018.03.006
Abstract: HIGHLIGHTSA new cocrystal of felodipine with high dissolution rate was developed.The cocrystal was characterized by XRPD, DSC, TG, IR and even DFT simulation.The cocrystal experienced different decomposition mechanism compared with intact API.DFT simulation provided theoretical… read more here.
Keywords: fel glu; thermal decomposition; dft simulation; decomposition kinetics ... See more keywords
DFT Simulation-Based Design of 1T-MoS2 Cathode Hosts for Li-S Batteries and Experimental Evaluation
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DOI: 10.3390/ijms232415608
Abstract: The main challenge in lithium sulphur (Li-S) batteries is the shuttling of lithium polysulphides (LiPSs) caused by the rapid LiPSs migration to the anode and the slow reaction kinetics in the chain of LiPSs conversion.… read more here.
Keywords: simulation based; one two; mos2 cathode; mos2 ... See more keywords