<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Ghatak, Kamalika</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Computational investigation of the role of the iridium dihydrogen pincer complex in the formation of the cyclic pentamer (NH2BH2)(5)</style></title><secondary-title><style face="normal" font="default" size="100%">Computational and Theoretical Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Ammonia borane</style></keyword><keyword><style  face="normal" font="default" size="100%">Hydrogen storage</style></keyword><keyword><style  face="normal" font="default" size="100%">Iridium pincer ligand catalyst</style></keyword><keyword><style  face="normal" font="default" size="100%">Mechanistic studies</style></keyword><keyword><style  face="normal" font="default" size="100%">Oligomerisation cycle</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUL</style></date></pub-dates></dates><publisher><style face="normal" font="default" size="100%">ELSEVIER SCIENCE BV</style></publisher><pub-location><style face="normal" font="default" size="100%">PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS</style></pub-location><volume><style face="normal" font="default" size="100%">992</style></volume><pages><style face="normal" font="default" size="100%">18-29</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Computational studies with density functional theory (DFT) and MP2 have been done to investigate the interaction between the iridium dihydrogen pincer complex: (POCOP)IrH2 (where POCOP = eta(3)-1,3(OPt-Bu-2)(2)C6H3) and NH2BH2, the immediate product of ammonia borane (NH3BH3) dehydrogenation. A mechanism has been proposed for an oligomerisation process at the metal centre that involves competition between (i) insertion of an NH2BH2 molecule into the (NH2BH2)(n) chain and (ii) termination of the chain leading to the formation of the cyclic (NH2BH2)(n) oligomer. The calculated Delta G values show that the competition favours insertion over termination for the cases n = 1 to n = 4 but favours termination for n = 5. The computational studies therefore indicate that the cyclic pentamer (NH2BH2)(5) would be formed during NH3BH3 dehydrogenation by the (POCOP)IrH2 catalyst, agreeing with experimental findings. The mechanistic understanding gained has implications for the facile regeneration of ammonia borane. (C) 2012 Elsevier B.V. All rights reserved.&lt;/p&gt;</style></abstract><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.139
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Mane, Manoj V.</style></author><author><style face="normal" font="default" size="100%">Venkatnathan, Arun</style></author><author><style face="normal" font="default" size="100%">Ghatak, Kamalika</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Exploring the potential of doped zero-dimensional cages for proton transfer in fuel cells: a computational study</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physical Chemistry B</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">AUG</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">32</style></number><publisher><style face="normal" font="default" size="100%">AMER CHEMICAL SOC</style></publisher><pub-location><style face="normal" font="default" size="100%">1155 16TH ST, NW, WASHINGTON, DC 20036 USA</style></pub-location><volume><style face="normal" font="default" size="100%">116</style></volume><pages><style face="normal" font="default" size="100%">9803-9811</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;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.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">32</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">3.607
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Dixit, Mudit</style></author><author><style face="normal" font="default" size="100%">Maark, Tuhina Adit</style></author><author><style face="normal" font="default" size="100%">Ghatak, Kamalika</style></author><author><style face="normal" font="default" size="100%">Ahuja, Rajiv</style></author><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Scandium-decorated MOF-5 as potential candidates for room-temperature hydrogen storage: a solution for the clustering problem in MOFs</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physical Chemistry C</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">AUG</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">33</style></number><publisher><style face="normal" font="default" size="100%">AMER CHEMICAL SOC</style></publisher><pub-location><style face="normal" font="default" size="100%">1155 16TH ST, NW, WASHINGTON, DC 20036 USA</style></pub-location><volume><style face="normal" font="default" size="100%">116</style></volume><pages><style face="normal" font="default" size="100%">17336-17342</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Transition-metal-based systems show promising binding energy for hydrogen storage but suffer from clustering problem. The effect of light transition metal (M = Sc, Ti) decoration, boron substitution on the hydrogen storage properties of MOF-5, and clustering problem of metals has been investigated using ab initio density, functional theory. Our results of solid-tate calculations reveal that whereas Ti clusters strongly Sc atoms do not suffer from this problem when decorating MOF-5. Boron substitution on metal-decorated MOF-5 enhances the interaction energy of both the metals with MOF-5. Sc-decorated MOF-5 shows a hydrogen storage capacity of 5.81 wt % with calculated binding energies of 20-40 kJ/mol, which ensures the room-teniperature applicability of this hydrogen storage material.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">33</style></issue><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">4.814</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Ghatak, Kamalika</style></author><author><style face="normal" font="default" size="100%">Mane, Manoj</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Metal or nonmetal cooperation with a phenyl group: route to catalysis? a computational investigation</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Catalysis</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">catalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional theory</style></keyword><keyword><style  face="normal" font="default" size="100%">metal-ligand cooperativity</style></keyword><keyword><style  face="normal" font="default" size="100%">small molecule activation</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2013</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAY</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">5</style></number><publisher><style face="normal" font="default" size="100%">AMER CHEMICAL SOC</style></publisher><pub-location><style face="normal" font="default" size="100%">1155 16TH ST, NW, WASHINGTON, DC 20036 USA</style></pub-location><volume><style face="normal" font="default" size="100%">3</style></volume><pages><style face="normal" font="default" size="100%">920-927</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Full quantum mechanical calculations demonstrate that cooperativity in the form of the activation of the M-C bond (M: transition metal or boron, C: the ipso carbon of the coordinated phenyl group) can lead to effective catalysis pathways. Calculations show that the presence of an aromatic bidentate ligand attached to a transition metal, or even a main group element, such as boron, can lead to effective catalysts for,a, range of important reactions, such as the dehydrogenation of ammonia borane and formic acid and the activation of the N-H, bond in aromatic amities. Moreover, it is shown that the design of tridentate pincer complexes with the aromatic group at a terminal end can lead to effective M-C cooperativity. As such, the current work introduces a new concept in cooperativity and bond activation chemistry.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">5</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">7.572
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Ghatak, Kamalika</style></author><author><style face="normal" font="default" size="100%">Sengupta, Turbasu</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, Sailaja</style></author><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Computational investigation on the catalytic activity of Rh-6 and Rh4Ru2 clusters towards methanol activation</style></title><secondary-title><style face="normal" font="default" size="100%">Theoretical Chemistry Accounts </style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Bimetallic Clusters</style></keyword><keyword><style  face="normal" font="default" size="100%">Density Functional Theory (DFT)</style></keyword><keyword><style  face="normal" font="default" size="100%">Doping</style></keyword><keyword><style  face="normal" font="default" size="100%">Methanol Activation</style></keyword><keyword><style  face="normal" font="default" size="100%">Rhodium Clusters</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2014</style></year><pub-dates><date><style  face="normal" font="default" size="100%">DEC</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">1</style></number><publisher><style face="normal" font="default" size="100%">SPRINGER</style></publisher><pub-location><style face="normal" font="default" size="100%">233 SPRING ST, NEW YORK, NY 10013 USA</style></pub-location><volume><style face="normal" font="default" size="100%">134</style></volume><pages><style face="normal" font="default" size="100%">1597</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;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.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">1</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.806</style></custom4></record></records></xml>