تصفح حسب الموضوع "DFT calculations"
السجلات المعروضة 1 -- 5 من 5
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CeO2 Nanostructures Enriched with Oxygen Vacancies for Photocatalytic CO2 Reduction
( American Chemical Society , 2020 , Article)Synthesizing nanomaterials at the expense of solar energy and the associated energy generation have utmost significance as far as environmental sustainability is concerned. Here, sunlight-assisted combustion synthesis of ... -
Crystal structure and spectral of new hydrazine-pyran-dione derivative: DFT enol↔hydrazone tautomerization via zwitterionic intermediate, hirshfeld analysis and optical activity studies
( Elsevier , 2020 , Article)A novel functionalized Schiff base derivative, (E)-3-(1-(2-(9H-fluoren-9-ylidene)hydrazineyl)ethylidene)-6-methyl-2H-pyran-2,4(3H)-dione, was synthesized via subsequent condensation/tautomerization processes in a high ... -
Nicotinamide-based supergelator self-assembling via asymmetric hydrogen bonding NH OC and H Br pattern for reusable, moldable and self-healable nontoxic fuel gels
( Academic Press Inc. , 2021 , Article)Hypothesis Development of highly efficient low-molecular weight gelators (LMWGs) for safe energy storage materials is of great demand. Energy storage materials as fuel gels are often achieved by construction of hybrid ... -
Nicotinamide-based supergelator self-assembling via asymmetric hydrogen bonding NH⋯OC and H⋯Br− pattern for reusable, moldable and self-healable nontoxic fuel gels
( Elsevier , 2021 , Article)Hypothesis Development of highly efficient low-molecular weight gelators (LMWGs) for safe energy storage materials is of great demand. Energy storage materials as fuel gels are often achieved by construction of hybrid ... -
Novel Cu (II) and Zn (II) complexes of 8-hydroxyquinoline derivatives as effective corrosion inhibitors for mild steel in 1.0?M HCl solution: Computer modeling supported experimental studies
( Elsevier B.V. , 2019 , Article)In this work, we have synthesized and characterized novel complexes of copper (II) and zinc (II). These complexes were obtained by reacting of 5-azidomethyl-8-hydroxyquinoline with copper chloride dihydrate and zinc chloride ...