@article { ISI:000307494500027,
	title = {Exploring the potential of doped zero-dimensional cages for proton transfer in fuel cells: a computational study},
	journal = {Journal of Physical Chemistry B},
	volume = {116},
	number = {32},
	year = {2012},
	month = {AUG},
	pages = {9803-9811},
	publisher = {AMER CHEMICAL SOC},
	address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	abstract = {<p>Calculations with density functional theory (DFT) and MP2 have been done to investigate the potential of recently synthesized durable zero-dimensional (OD) nitrogen-based cage structures to perform as efficient proton-exchange membranes (PEMs) in fuel cells. Our calculations suggest that the hydrogenated 0-D cages, in combination with hydrogen-bonding 1,2,3- and 1,2,4-triazole molecules, would perform as highly efficient PEMs. The results are important in the context of the need for efficient PEMs for fuel cells, especially at higher temperatures (greater than 120 degrees C) where conventional water-based PEMs such as Nafion have been found to be ineffective.</p>},
	issn = {1520-6106},
	doi = {10.1021/jp303884p},
	author = {Mane, Manoj V. and Venkatnathan, Arun and Ghatak, Kamalika and Vanka, Kumar}
}
@article {48191,
	title = {Enantioselective Au(I)/Au(III) redox catalysis enabled by chiral (P,N)-ligands},
	journal = {Journal of the American Chemical Society},
	volume = {144},
	year = {2022},
	month = {APR},
	pages = {7089-7095},
	type = {Article},
	abstract = {<p>
	Presented herein is the first report of enantioselective Au(I)/Au(III) redox catalysis, enabled by a newly designed hemilabile chiral (P,N)-ligand (ChetPhos). The potential of this concept has been demonstrated by the development of enantioselective 1,2-oxyarylation and 1,2-aminoarylation of alkenes which provided direct access to the medicinally relevant 3-oxy- and 3-aminochromans (up to 88\% yield and 99\% ee). DFT studies were carried out to unravel the enantiodetermining step, which revealed that the stronger trans influence of phosphorus allows selective positioning of the substrate in the C-2-symmetric chiral environment present around nitrogen, imparting a high level of enantioselectivity.</p>
},
	issn = {0002-7863},
	doi = {10.1021/jacs.2c02799},
	author = {Chintawar, Chetan C. and Bhoyare, Vivek W. and Mane, Manoj V. and Patil, Nitin T.}
}
