[HTML][HTML] Ab initio molecular dynamics study of hydroxyl positioning in butanediol and its impact on deep eutectic solvent structure
EE Fileti, IV Voroshylova, ESC Ferreira… - Journal of Molecular …, 2024 - Elsevier
Electrolytes play a crucial role in enhancing the performance of energy storage devices,
including batteries and supercapacitors. However, traditional electrolytes, such as aqueous …
including batteries and supercapacitors. However, traditional electrolytes, such as aqueous …
Evaluating quantum entanglement generation in two‐dimensional graphene systems through lithium ion interactions: A DFT‐based study
LS Silva, G Colherinhas… - Journal of Computational …, 2024 - Wiley Online Library
In this article, we employed concepts from Density Functional Theory to investigate the
interaction energy behavior between the fragments of two‐dimensional systems composed …
interaction energy behavior between the fragments of two‐dimensional systems composed …
Structure and Dynamics of Aqueous 2-Aminothiazole/NaCl Electrolytes at Electrified Interfaces
A computational study was performed to investigate the dynamics of aqueous electrolytes
containing organic corrosion inhibitors near electrified interfaces by using the constant …
containing organic corrosion inhibitors near electrified interfaces by using the constant …
Selecting electronic transitions between graphyne and lithium ions for entanglement generation using new organic material
This study explores the entanglement potential in a graphyne (GM) system embedded with
lithium ions, employing time-dependent density functional theory (TD-DFT) calculations. A …
lithium ions, employing time-dependent density functional theory (TD-DFT) calculations. A …