@article {47629,
	title = {Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study},
	journal = {Theoretical Chemistry Accounts},
	volume = {140},
	year = {2021},
	month = {SEP},
	pages = {132},
	type = {Article},
	abstract = {In this article, thermal stability of doped Al-13 nanoclusters has been systematically investigated within the framework of density functional theory (DFT). To explain thermal stability, simulations have been carried out over a temperature range from 300 to 1100 K using Born-Oppenheimer molecular dynamics (BOMD). The atomic displacements have been quantified by calculating delta(rms,) MSD and epsilon(pro.) The thermal stability of different clusters is explained using underlined electronic properties such as HOMO-LUMO, charges and bond length.},
	keywords = {BOMD, Bond length fluctuations, Endohedral doping, Mean squared ionic displacements (MSD), Nanoclusters, Root mean squared},
	issn = {1432-881X},
	doi = {10.1007/s00214-021-02829-7},
	author = {Singh, Chandrodai Pratap and Samal, Pragnya Paramita and Krishnamurty, Sailaja}
}
@article {47730,
	title = {Tantalum based single, double, and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation},
	journal = {Catalysis Science \& Technology},
	volume = {12},
	year = {2022},
	month = {JAN },
	pages = {310-319},
	type = {Article},
	abstract = {Design of efficient and low cost electrocatalysts for the reduction of N-2 molecule to NH3 in a green manner remains a great challenge in the 21st century. Herein, we have used density functional theory based first principle simulations to systematically investigate the nitrogen reduction reaction (NRR) ability of single, double, and triple Ta-atom catalysts anchored to C2N monolayer. Our results demonstrate that the single and triple Ta-atom catalysts anchored to C2N monolayer act as superior catalysts for the NRR via alternating and distal pathways as compared to the Ru(0001) stepped surface. In particular, the triple Ta-atom catalyst anchored to C2N shows enhanced NRR performance with a limiting potential of -0.72 V which is comparable to the experimentally reported Ru based single atom catalyst. Further, all the three catalysts were found to be highly selective for NRR with an enhanced ability to suppress the competitive hydrogen evolution reaction. Electronic structure analysis revealed that the enhanced ability of Ta-3@C2N catalyst to effectively capture and reduce N-2 molecule could be attributed to the built up of localized d states near the fermi level, thereby aiding in strong electron transfer into the antibonding orbitals of N-2. Thus, our findings propose a highly active catalyst for the NRR with an emphasis on the importance of triple atom-based catalysts for electrocatalytic applications.},
	issn = {2044-4753},
	doi = {10.1039/d1cy01292d},
	author = {Rasool, Anjumun and Anis, Insha and Dixit, Mudit and Maibam, Ashakiran and Hassan, Afshana and Krishnamurty, Sailaja and Dar, Manzoor Ahmad}
}
@article {49283,
	title = {Triazatruxene amine donor-based visible-light-responsive unsymmetrical squaraine dyes for dye-sensitized solar cells},
	journal = {ACS Applied Energy Materials},
	volume = {7},
	year = {2024},
	month = {SEP},
	pages = {7982-7991},
	type = {Article},
	abstract = {<p>
	Optimized charge-transfer dynamics at the dye-TiO2/electrolyte interface are required for an enhanced dye-sensitized solar cell (DSSC) device performance. Such an optimized interface enhances the charge-injection, dye-regeneration, and diminished charge-recombination processes, synergistically enhancing the device efficiency. In this study, octupolar-structured sensitizers are designed to improve the interaction between the dye and the redox electrolyte for increasing the dye-regeneration process upon photoexcitation. Accordingly, a set of unsymmetrical squaraine dyes with indoline and triazatruxene amine donor-based D-A-D dyes are designed (KV1-KV3), synthesized, and sensitized with a semiconducting metal oxide (TiO2) film. The sensitizer forms a monolayer on the TiO2 surface, leading to a dye-dye interaction, which broadens the absorption spectrum. The N atom of the triazatruxene amine donor was left unsubstituted in KV1, whereas a hexyl chain was installed in KV2 and KV3 and a branched alkyl chain was installed on the core N atoms in KV3 to control the self-assembly of dyes on the TiO2 surface. Self-assembly of alkyl groups wrapped in KV1-KV3 dyes on the TiO2 surface aids surface passivation and broadens the absorption profile, improving the light-harvesting capabilities. The DSSC devices based on KV2 exhibited a high power conversion efficiency of 7.85\% (V-oc = 794 mV, J(sc) = 14.76 mA/cm(2), and FF = 67\%), with an onset incident photon-to-current conversion efficiency response from 680 nm.</p>
},
	keywords = {aggregationof dyes, Dye-sensitized solar cells, metal-free organic dyes, self-assembly of dye, squaraine dyes, triazatruxene},
	issn = {2574-0962},
	doi = {10.1021/acsaem.4c01591},
	author = {Ingole, Kiran Balaso and Deshmukh, Shivdeep Suresh and Verma, Tushar Singh and Krishnamurty, Sailaja and Krishnamoorthy, Kothandam and Nithyanandhan, Jayaraj}
}
@article {49392,
	title = {{\textquoteleft}Turning on{\textquoteright} to glutathione: a rhodamine-based fluorescent chemodosimeter with nanomolar sensitivity},
	journal = {ChemistrySelect},
	volume = {9},
	year = {2024},
	month = {OCT},
	pages = {e202402943},
	type = {Article},
	abstract = {<p>
	A new colorimetric and fluorescence turn-on chemodosimeter for selective detection of GSH over Cys and Hcy with 34-fold enhancement in emission intensity is reported. Probe 1 exhibited ultra-sensitivity toward GSH with 0.125 nM detection limit and successfully displayed GSH detection in MCF-7 live cells. The mechanism of sensing is established by density functional theoretical calculations.</p>
},
	keywords = {Chemodosimeter, Fluorescence turn-on, GSH, MCF-7 cells, Rhodamine},
	issn = {2365-6549},
	doi = {10.1002/slct.202402943},
	author = {Badekar, Pooja S. and Deo, Harshada S. and Varma, Mokshada E. and Kulkarni, Prasad P. and Maibam, Ashakiran and Krishnamurty, Sailaja and Kumbhar, Anupa A.}
}
