Browsing by Subject "density functional theory"
Now showing items 1-4 of 4
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Engineering at Subatomic Scale: Achieving Selective Catalytic Pathways via Tuning of the Oxidation States in Functionalized Single-Atom Quantum Catalysts
( Wiley-Blackwell , 2022 , Article)Regulating the catalytic pathways of single-atom sites in single atom catalysts (SACs) is an exciting debate at the moment, which has redirected the research towards understanding and modifying the single-atom catalytic ... -
Geometrical and Electronic Analysis of Polyepoxysuccinic Acid (PESA) for Iron Sulfide Scale Inhibition in Oil Wells
( MDPI , 2022 , Article)Scale formation causes major losses in oil wells, related to production and equipment damages. Thus, it is important to develop effective materials to prevent scale formation and inhibit any additional formation. One known ... -
Na2FeP2O7 as a Promising Iron-Based Pyrophosphate Cathode for Sodium Rechargeable Batteries: A Combined Experimental and Theoretical Study
( WILEY-VCH Verlag GmbH & Co. , 2013 , Article)Considering the promising electrochemical performance of the recently reported pyrophosphate family in lithium ion batteries as well as the increasing importance of sodium ion batteries (SIBs) for emerging large-scale ... -
Synthesis, Vibrational (IR), Thermal analysis and Quantumchemical Study of a Series of Cyclic Chalcones
( Wiley-Blackwell , 2016 , Article)In this work, the influence of expanding the cyclic ring (adding methylene group) on the properties of three dimethylamino chalcones derivatives (1-3), is addressed, using a combined experimental (vibrational spectra (IR), ...