Results 1 to 10 of about 247,181 (116)
Theoretical Calculations Facilitating Catalysis for Advanced Lithium-Sulfur Batteries [PDF]
Molecules, 2023 Lithium-sulfur (Li-S) batteries have emerged as one of the most hopeful alternatives for energy storage systems. However, the commercialization of Li-S batteries is still confronted with enormous hurdles.
Xue-Ting Fang +6 more
doaj +2 more sources
Two-Dimensional Nanomaterials for Gas Sensing Applications: The Role of Theoretical Calculations
Nanomaterials, 2018 Two-dimensional (2D) nanomaterials have attracted a large amount of attention regarding gas sensing applications, because of their high surface-to-volume ratio and unique chemical or physical gas adsorption capabilities.
Yamei Zeng +3 more
doaj +3 more sources
Molecules, 2010 This study describes an attempt to develop a synthetic route using theoretical calculations, i.e., in silico synthesis route development. The KOSP program created four potential synthetic routes for generating 2,6-dimethylchroman-4-one.
Hidetoshi Yamamoto +5 more
doaj +3 more sources
Synthesis, Characterization, Antioxidant Activity and Conformational Study of 4-Hydroxychalcone
Orbital: The Electronic Journal of Chemistry, 2021 The objective of this work was to develop a synthesis, characterization, and conformational study of 4-hydroxychalcone. The chalcone was obtained using Claisen-Schmidt reaction. The product was characterized by IR and NMR spectroscopy.
André Luis Kerek +2 more
doaj +3 more sources
Theoretical calculations of nonlinear optical calculations of 2D materials [PDF]
EPJ Web of Conferences, 2020 One important feature of two dimensional (2D) materials is that they possess an exceptional nonlinear optical (NLO) response to light, with conduc¬tivities that are several orders of magnitude larger than their 3D counterparts.
Ventura G.B. +3 more
doaj +1 more source
Theoretical studies of interactions in cyprodinil–α-cyclodextrin and cyprodinil–β-cyclodextrin systems [PDF]
Journal of Water and Land Development, 2023 The paper presents the results of theoretical calculations in terms of the G4MP2 composite method for cyprodinil–α-cyclodextrin (C 0@α-CD) and cyprodinil–β-cyclodextrin (C 0@β-CD) systems. Studies also covered analogous systems consisting of the anion (C
Jakub T. Hołaj-Krzak
doaj +1 more source
Medical Sciences Forum, 2022 Steroid [60]fullerene hybrids have been synthesized by the Bingel−Hirsch reaction as a contribution to the chemistry of carbon nanoforms. The hybrids were characterized by different spectroscopic experiments and analytical techniques.
Reinier Lemos +2 more
doaj +1 more source
Highly efficient synthesis of [60]fullerene oxides by plasma jet [PDF]
Royal Society Open Science, 2017 Atmospheric pressure nonequilibrium plasma jet has been applied to the synthesis of [60]fullerene oxides (C60On) for the first time. C60O and C60O2 were produced and isolated in high yields up to 44% and 21%, respectively.
Sheng-Peng Jiang +6 more
doaj +1 more source
Engineering Transactions, 2014 This work aims to analyze the effect of the cutting parameters on chip segmentation of the aluminium alloy A2024-T351 during machining process. In this work, two parameters are considered: the tool rake angle of the cutting tool and the feed under dry ...
Badis HADDAG +4 more
doaj +1 more source
Crystal structure and intermolecular interaction energy calculation in N,N′-bis(4-iodobenzylidene)-ethane-1,2-diamine [PDF]
شیمی کاربردی روز, 2019 A new potentially bidentate Schiff base ligand was synthesized from condensation reaction between ethylenediamine and 4-iodobenzaldehyde. The crystal structure of the compound was studied by single-crystal X-ray diffraction and it was shown that the ...
reza kia, Soheil Mahmoudi
doaj +1 more source