@article { ISI:000242646200011,
	title = {Interaction induced shifts in O-H stretching frequency of water in halide-ion water clusters: a microscopic approach with a bond descriptor},
	journal = {Journal of Chemical Physics},
	volume = {125},
	number = {21},
	year = {2006},
	month = {DEC},
	pages = {Article No. 214304},
	publisher = {AMER INST PHYSICS},
	type = {Article},
	address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
	abstract = {<p>Based on conceptual density functional theory, two new descriptors, the normalized atom-condensed Fukui functions (NFFs) and bond deformation kernel (BDK), are proposed to describe the O-H stretching frequency shifts in water halide-ion clusters by including local polarizations in the system. NFF, along with BDK, can be successfully used to describe interactions between different atoms, especially in cases where polarizations are quite important. (c) 2006 American Institute of Physics.</p>},
	issn = {0021-9606},
	doi = {10.1063/1.2400225},
	author = {Tanwar, Akhilesh and Bagchi, Biman and Pal, Sourav}
}
@article { ISI:000239573100068,
	title = {Minimum magnetizability principle},
	journal = {Journal of Chemical Physics},
	volume = {125},
	number = {5},
	year = {2006},
	month = {AUG },
	pages = {Article No. 056101},
	publisher = {AMER INST PHYSICS},
	type = {Article},
	address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
	issn = {0021-9606},
	doi = {10.1063/1.2227381},
	author = {Tanwar, Akhilesh and Pal, Sourav and Roy, Debesh Ranjan and Chattaraj, Pratim Kumar}
}
@article { ISI:000249329300010,
	title = {Deprotonation of 1,2-dialkylpyridinium ions: a DFT study of reactivity and site selectivity},
	journal = {Journal of Physical Chemistry A},
	volume = {111},
	number = {36},
	year = {2007},
	month = {SEP},
	pages = {8823-8828},
	publisher = {AMER CHEMICAL SOC},
	type = {Article},
	address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	abstract = {<p>A site-selectivity model, based on the Fukui function as a local reactivity descriptor, has been applied to 1.2-disubstituted pyridinium ions incorporating two competing sites of similar reactivity, i.e., 1-methylene and 2-methylene, which may undergo deprotonation depending on the nature of substituent present on these moieties. Applicability of the local HSAB rule, in context with the Li-Evans{\textquoteright} generalized HSAB principle suggesting the hard-hard interactions to be controlled by minimum Fukui function, has been illustrated. Global and local reactivity descriptors have been computed by carrying out DFT calculations at B3LYP/6-31++G** level using Mulliken and NPA methods for charge analysis. A comparison with the calculated deprotonation energies involving two sites indicates that the observed site selectivity in differently substituted pyridinium ions is better explained by the Li-Evans rule of minimum Fukui function for hard-hard interactions.</p>},
	issn = {1089-5639},
	doi = {10.1021/jp072812o},
	author = {Gupta, Neelima and Garg, Reena and Shah, Kirti Kr. and Tanwar, Akhilesh and Pal, Sourav}
}
