@article {48740,
	title = {Quantum dot (Aun/Agn, n=3-8) capped single lipids: interactions and physicochemical properties},
	journal = {Physical Chemistry Chemical Physics},
	volume = {25},
	year = {2023},
	month = {AUG},
	pages = {22294-22303},
	type = {Article},
	abstract = {<p>
	Realizing the potential of nano-hybrid biomaterials in various applications (nanoprobes to drug delivery), special attention has been devoted towards their synthesis and development. Nonetheless, several questions pertaining to the interface chemistry between the constituent entities (biomolecules and organic/inorganic part) of these hybrids, still remain unresolved. Keeping these unsolved issues in mind, the present theoretical investigation focuses on determining the electronic/physicochemical properties and interactions within gold and silver quantum dot-capped single lipid molecules. Quantum dots of varying sizes and shapes have been chosen and then coupled with lipid molecules (1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine (DMPE), 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol, sodium salt (DMPG)), at the choline/glycerol, carboxylate and phosphate site. It has been identified that Au Qds interact strongly as compared to Ag clusters. In addition to the type, the shape and size of the Qd also influences their attachment with lipids. Among various sites, the phosphate site provides a considerably stronger platform for the coupling of Qds. On the other hand, attachment at the choline site leads to significantly lower interaction energies. The trend noted in interaction energies coincides with the structure-electronic property analysis (interatomic bond distances, charge transfer, PO2- stretching frequencies), which further helps in deducing the nature of interactions. The molecular dynamics simulations performed on selected Qd-lipid complexes established that the Qd interacting with lipids at the phosphate site remains fairly stable at room temperature without undergoing fragmentation into individual components. On the other hand, at the choline site, the Qd-to-lipid coupling is unstable and therefore they experience disintegration at 300 K temperature. Additionally, a unique glycerol-to-phosphate site crossover is evidenced, which reaffirms that the phosphate site is selectively preferred by Qds for binding with lipid molecules.</p>
},
	issn = {1463-9076},
	doi = {10.1039/d3cp01131c},
	author = {Maneri, Asma H. H. and Varode, Shruti Suhas and Maibam, Ashakiran and Ranjan, Priyatosh and Krishnamurty, Sailaja and Joshi, Krati}
}
@article {49058,
	title = {Quasi-molecular hydrogen storage capacity of graphene quantum dots: A dispersion corrected DFT study},
	journal = {Journal of Energy Storage},
	volume = {84},
	year = {2024},
	month = {APR },
	type = {Article},
	abstract = {<p>
	Efficient storage of hydrogen, green fuel with the highest energy density, remains a pressing challenge. Among the several materials investigated for their potential hydrogen storage, 2D materials, like graphene, have advantages such as mechanical strength and large surface area but fail to store hydrogen reversibly. In this context, the present computational experiment demonstrates the potential of Graphene Quantum Dots (GQDs) with 24, 40 and 42 carbon atoms for their hydrogen storage capacity in quasi-molecular mode. Factors such as edge terminations, heteroatom doping, and anchoring of metal atoms are evaluated as a function of their storage capacity. The study clearly demonstrates an enhanced storage capacity of quantum dots, particularly, when a single Ti adatom is anchored on a 24 carbon atom GQD with a storage weight \% of 2.24 \% w/w. The storage weight \% is further noted to increase as a function of the number of Ti atoms anchored on the GQD with the highest hydrogen storage weight \% of 6.1 \% w/w. Importantly, the adsorption of hydrogen molecule on the Ti atom is through a quasi-molecular mode and is driven by Kubas interaction. This type of interactions makes GQDs as viable storage materials at room temperature. Secondly, the work demonstrates that GQDs offer higher storage capacities of hydrogen molecules as compared to their 2D counterparts viz., graphene sheets, making them attractive candidates to be explored experimentally.</p>
},
	keywords = {Density functional theory, graphene quantum dots, Hydrogen storage, Kubas interaction, Quasi -molecular adsorption, Ti adatom},
	issn = {2352-152X},
	doi = {10.1016/j.est.2024.110833},
	author = {Khadilkar, Pranav and Samudre, Nikhil S. and Krishnamurty, Sailaja}
}
