@article { ISI:000349902200001,
	title = {Computational investigation on the catalytic activity of Rh-6 and Rh4Ru2 clusters towards methanol activation},
	journal = {Theoretical Chemistry Accounts },
	volume = {134},
	number = {1},
	year = {2014},
	month = {DEC},
	pages = {1597},
	publisher = {SPRINGER},
	type = {Article},
	address = {233 SPRING ST, NEW YORK, NY 10013 USA},
	abstract = {<p>Catalysis of molecular activation of small molecules through scission of strong chemical bonds is one of the major challenges faced by chemists. More specifically, activation of the strong C-H and O-H bonds of various alcohols, especially methanol, is one of the various important intermediate steps of key organic reactions. Our present work explores a suitable metal cluster catalyst towards methanol dissociation. In particular, we have examined the effect of ruthenium doping (Rh:Ru = 2:1) on the catalytic activity of Rh-6 cluster towards methanol dissociation. Density functional theory-based calculations illustrate two competitive pathways for methanol dissociation, which are via O-H and C-H bond breaking. Both the pathways are found to be energetically favourable in the presence of bimetallic and mono-metallic clusters. Importantly, energy barrier for O-H bond dissociation reduces considerably in doped cluster as compared to pure Rh-6 cluster and is smaller than the values reported for a number of other small metallic clusters.</p>},
	keywords = {Bimetallic Clusters, Density Functional Theory (DFT), Doping, Methanol Activation, Rhodium Clusters},
	issn = {1432-881X},
	doi = {10.1007/s00214-014-1597-z},
	author = {Ghatak, Kamalika and Sengupta, Turbasu and Krishnamurty, Sailaja and Pal, Sourav}
}
@article { ISI:000356520400003,
	title = {Computational strategies for understanding the nature of interaction in dioxin imprinted nanoporous trappers},
	journal = {Journal of Molecular Recognition},
	volume = {28},
	number = {7},
	year = {2015},
	month = {JUL},
	pages = {427-437},
	publisher = {WILEY-BLACKWELL},
	address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA},
	abstract = {<p>A new computational model capable of understanding the nature of interactions in signature complexes formed between the template(2,3,7,8-tetrachlorodibenzo-p dioxin (TCDD)) and the functional monomers (methacrylic acid (MAA)) using density functional theory (DFT) has been designed. The polymer precursors were optimized for geometries in polymerization media, computing the interaction energies between template molecules and functional monomers of transient pre-polymerized complexes (PPC), and structural and vibrational properties reference to theoretical infrared spectra were computed using DFT of B3LYP/6 311+G(d,p) hybrid functional method. Atom in molecule theory was used to analyze the hydrogen-bonding characteristics of PPC of MAA-TCDD. Considering the theoretical titrations conducted in a virtual solvent box, it was found that the 1:4 molar ratio was required to form the most stable PPC in a given solvent system. The electron density plots indicate strong hydrogen bonding as shown by the 2pz dominant highest occupied molecular orbital (HOMO) character that could be the preferable sites of binding for target molecule, TCDD. Considering HOMO approach, the active adsorption sites in molecularly imprinted polymer was modeled to get insight on molecular recognition property for targeted molecule, TCDD. The proposed computational protocol is simple, accurate, and novel to design the polymer and is useful to predict the properties of polymer systems than the conventional theoretical analysis of template-monomer interactions. Copyright (c) 2015 John Wiley \&amp; Sons, Ltd.</p>},
	keywords = {carcinogenic pollutants, computer simulations, Density Functional Theory (DFT), intermolecular interactions, Molecularly Imprinted Polymers (MIP)},
	issn = {0952-3499},
	doi = {10.1002/jmr.2459},
	author = {Khan, Muntazir S. and Pal, Sourav and Krupadam, Reddithota J.}
}
