Microstructural and dynamical heterogeneities in ionic liquids
Ionic liquids (ILs) are a special category of molten salts solely composed of ions with varied
molecular symmetry and charge delocalization. The versatility in combining varied cation …
molecular symmetry and charge delocalization. The versatility in combining varied cation …
[HTML][HTML] Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM
Ionic liquids (ILs) have lately piqued scientific attention due to their potential applications in
green transition technologies such as catalysis, electrochemistry, and photovoltaic. The …
green transition technologies such as catalysis, electrochemistry, and photovoltaic. The …
Electrocatalytic hydrogen evolution reaction on edges of a few layer molybdenum disulfide nanodots
The design and development of inexpensive highly efficient electrocatalysts for hydrogen
production underpins several emerging clean-energy technologies. In this work, for the first …
production underpins several emerging clean-energy technologies. In this work, for the first …
Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the interactions in methyl-substituted imidazolium-based …
This work focuses on the stability, reactivity and electronic interionic interactions of methyl-
substituted imidazolium (MMMIM) based ionic liquids (ILs); 1, 2, 4-trimethylimidazolium …
substituted imidazolium (MMMIM) based ionic liquids (ILs); 1, 2, 4-trimethylimidazolium …
Green synthesis, activation and functionalization of adsorbents for dye sequestration
The release of recalcitrant dyes into the biosphere is a threat because of pollution and
environmental health issues. Adsorption using commercial activated carbon has been …
environmental health issues. Adsorption using commercial activated carbon has been …
Adsorption of pyrimidin-2-amine (PA) on graphene quantum dots (GQDs): non-covalent interaction study
A detailed theoretical study was implemented on a novel drug molecule “Pyrimidin-2-amine
(PA)”. Density functional theory (DFT) and time-dependent density functional theory (TD …
(PA)”. Density functional theory (DFT) and time-dependent density functional theory (TD …
A high-voltage and stable zinc-air battery enabled by dual-hydrophobic-induced proton shuttle shielding
Rechargeable zinc-air batteries (ZABs) stand out among next-generation battery
technologies due to their high energy density and high safety but suffer from electrochemical …
technologies due to their high energy density and high safety but suffer from electrochemical …
Revealing the role of different nitrogen functionalities in the drug delivery performance of graphene quantum dots: a combined density functional theory and molecular …
The amount and type of nitrogen (N) functionalities in graphene quantum dots can be
controlled by tuning the synthesis conditions, which gives rise to their diverse applications …
controlled by tuning the synthesis conditions, which gives rise to their diverse applications …
Investigation of the adsorption of a DNA based purine derivative on N/B-doped coronene and coronene by means of DFT and NCI interaction analysis
With the aid of density functional theory (DFT) and time-dependent DFT simulations, the
adsorption of 2-amino-1, 7-dihydropurin-6-one (ADO) on coronene and coronene that has …
adsorption of 2-amino-1, 7-dihydropurin-6-one (ADO) on coronene and coronene that has …
[HTML][HTML] Binary ionic liquid electrolyte design for ultrahigh-energy density graphene-based supercapacitors
Although room temperature ionic liquids (ILs) have emerged as potential next-generation
electrolytes for their wide electrochemical stability window (ESW), the trade-off between this …
electrolytes for their wide electrochemical stability window (ESW), the trade-off between this …