@article { ISI:000313330000017,
	title = {Correlation between the variation in observed melting temperatures and structural motifs of the global minima of gallium clusters: an ab initio study},
	journal = {Journal of Chemical Physics},
	volume = {138},
	number = {1},
	year = {2013},
	month = {JAN},
	pages = {014303},
	publisher = {AMER INST PHYSICS},
	address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
	abstract = {<p>We have investigated the correlation between the variation in the melting temperature and the growth pattern of small positively charged gallium clusters. Significant shift in the melting temperatures was observed for a change of only few atoms in the size of the cluster. Clusters with size between 31-42 atoms melt between 500-600 K whereas those with 46-48 atoms melt around 800 K. Density functional theory based first principles simulations have been carried out on Ga-n(+) clusters with n = 31, ... , 48. At least 150 geometry optimizations have been performed towards the search for the global minima for each size resulting in about 3000 geometry optimizations. For gallium clusters in this size range, the emergence of spherical structures as the ground state leads to higher melting temperature. The well-separated core and surface shells in these clusters delay isomerization, which results in the enhanced stability of these clusters at elevated temperatures. The observed variation in the melting temperature of these clusters therefore has a structural origin. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4772470]</p>},
	issn = {0021-9606},
	doi = {10.1063/1.4772470},
	author = {Susan, Anju and Kibey, Aniruddha and Kaware, Vaibhav and Joshi, Kavita}
}
@article {47734,
	title = {Copolymers of bipyridinium and metal (Zn \& Ni) porphyrin derivatives; theoretical insights and electrochemical activity towards CO2},
	journal = {RSC Advances},
	volume = {11},
	year = {2021},
	month = {JUN},
	pages = {19844-19855},
	type = {Article},
	abstract = {This study reports the electropolymerization of novel keto functionalized octaethyl metal porphyrins (Zn2+ and Ni2+) in the presence of 4,4 {\textquoteleft}-bipyridine (4,4 {\textquoteleft}-bpy) as a bridging nucleophile. The polymer films were characterized by electrochemical, spectroscopic (UV-Vis, XPS, FT-IR and Raman spectroscopy) and imaging (AFM and SEM) techniques. The absorption and electronic spectra confirm the presence of both porphyrin and 4,4 {\textquoteleft}-bipyridine units in the film. The surface morphology reveals homogeneous film deposition with average roughness values of approx. 8 nm. The theoretical studies performed offered insights into the interplay of different metal centres (Zn2+ and Ni2+) and the keto functionality of the porphyrin unit in the formation of copolymer films. The electrochemical interaction of polymer films with CO2 suggests a reversible trap and release of CO2 with low energy barriers for both the polymers.},
	doi = {10.1039/d1ra01945g},
	author = {Kochrekar, Sachin and Kalekar, Ajit and Mehta, Shweta and Damlin, Pia and Salomaki, Mikko and Granroth, Sari and Meltola, Niko and Joshi, Kavita and Kvarnstrom, Carita}
}
@article {49890,
	title = {Chlorophobic iron hydrogen phosphite as OER-active electrocatalyst in anion exchange membrane (sea)water electrolysis},
	journal = {Small},
	volume = {21},
	year = {2025},
	month = {AUG},
	pages = {2505781},
	type = {Article},
	abstract = {<p>
	Seawater electrolysis is recognized as a promising technology to cater to the worldwide drive for sustainable hydrogen production; however, its practical viability is often hindered by the inevitable anode corrosion arising from the electrode side reactions owing to the presence of high chloride content which eventually degrade the electrode performance eventually. Herein, the design of unprecedented ammonium iron hydrogen phosphite (FeHPhi) along with a trace amount of Cu, is reported as the unique and much desired electrode material for seawater electrolysis due to its special chloride repellant nature along with great electrocatalytic activity toward water oxidation. The [HPO3](2-) oxoanion as Lewis base in the structure effectively restricts chloride ions, while the Fe center acts as Lewis acid offering an active site for water oxidation, also well-supported theoretically. Leveraging this frustrated Lewis pair combination, the electrocatalyst achieves a high current density of 500 mA cm(-2) at 344 mV overpotential in alkaline real seawater with impressive robustness to sustain for 200 h when operated under chlorine evolution reaction dominating region (\&gt;2 V). The electrocatalyst also demonstrates superior performance in anion exchange membrane freshwater and seawater electrolysis, demonstrating its potential applicability.</p>
},
	keywords = {AEM electrolyzer, chloride repellant, electrocatalyst, hydrogen production, seawater oxidation},
	issn = {1613-6810},
	doi = {10.1002/smll.202505781},
	author = {Das, Chandni and Sinha, Nibedita and Nair, Aathira and Pal, Santanu and Joshi, Kavita and Roy, Poulomi}
}
