<?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%">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%">Roy, Soumyajit</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, Sailaja</style></author><author><style face="normal" font="default" size="100%">Schoefberger, Wolfgang</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">From ``Cosmic Cooking'' to chemistry of the future: a collective dialogue on chemistry as a tribute to Prof. Sourav Pal.</style></title><secondary-title><style face="normal" font="default" size="100%">Frontiers in Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">cosmic cooking</style></keyword><keyword><style  face="normal" font="default" size="100%">coupled cluster and density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">dialogue on chemistry</style></keyword><keyword><style  face="normal" font="default" size="100%">pincers porphyrinoids and oxometalates</style></keyword><keyword><style  face="normal" font="default" size="100%">small molecule activation</style></keyword><keyword><style  face="normal" font="default" size="100%">Theoretical chemistry</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">APR</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">10</style></volume><pages><style face="normal" font="default" size="100%">908165</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><work-type><style face="normal" font="default" size="100%">Editorial Material</style></work-type><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%">&lt;p&gt;
	5.545&lt;/p&gt;
</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%">Samudre, Nikhil S.</style></author><author><style face="normal" font="default" size="100%">Tiwari, Rukminesh</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Evaluating the catalytic potential of Lithium-decorated graphene quantum dots for small molecule activation</style></title><secondary-title><style face="normal" font="default" size="100%">Chemical Physics</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Catalytic activity</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional theory</style></keyword><keyword><style  face="normal" font="default" size="100%">graphene quantum dots</style></keyword><keyword><style  face="normal" font="default" size="100%">Lithium adatom</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%">2025</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUL</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">595</style></volume><pages><style face="normal" font="default" size="100%">112682</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	The search for effective catalysts in small molecule activation has intensified as industries seek efficient and costeffective solutions. Lithium (Li), known for its unique electronic properties, is of significant interest as a catalyst. However, its specific catalytic potential when anchored on graphene quantum dots (GQDs) has not been fully explored. This study investigates the catalytic potential of lithium (Li) adatoms on GQDs with various edge conformations (zigzag and armchair) and sizes (24 and 42 atoms). Using density functional theory (DFT), we examine the interactions of Li-decorated GQDs with small molecules such as H2, N2, CO, O2, and CO2. Our findings reveal that Li-GQD complexes exhibit optimal catalytic activity for all these molecules, based on binding energy, charge distribution, and bond length changes. The smallest GQD, coronene (24 carbon atoms), shows the most promising catalytic activity, providing experimental leads for synthesizing and testing efficient Li-anchored catalysts.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><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%">&lt;p&gt;
	2.0&lt;/p&gt;
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