<?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%">Kar, S.</style></author><author><style face="normal" font="default" size="100%">Sarkar, B.</style></author><author><style face="normal" font="default" size="100%">Ghumaan, Sandeep</style></author><author><style face="normal" font="default" size="100%">Janardanan, D.</style></author><author><style face="normal" font="default" size="100%">van Slageren, J.</style></author><author><style face="normal" font="default" size="100%">Fiedler, Jan</style></author><author><style face="normal" font="default" size="100%">Puranik, Vedavati G.</style></author><author><style face="normal" font="default" size="100%">Sunoj, R. B.</style></author><author><style face="normal" font="default" size="100%">Kaim, Wolfgang</style></author><author><style face="normal" font="default" size="100%">Lahiri, Goutam Kumar</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">2,5-dioxido-1,4-benzoquinonediimine (H2L2-), a hydrogen-bonding noninnocent bridging ligand related to aminated topaquinone: different oxidation state distributions in complexes [(bpy)(2)Ru(2)(mu-H2L)](n) (n=0,+,2+,3+,4+) and [(acac)(2)Ru(2)(mu-H2L)]</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry - a European Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">bridging ligands</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">EPR spectroscopy</style></keyword><keyword><style  face="normal" font="default" size="100%">N</style></keyword><keyword><style  face="normal" font="default" size="100%">O ligands</style></keyword><keyword><style  face="normal" font="default" size="100%">ruthenium</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2005</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%">17</style></number><publisher><style face="normal" font="default" size="100%">WILEY-V C H VERLAG GMBH</style></publisher><pub-location><style face="normal" font="default" size="100%">PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY</style></pub-location><volume><style face="normal" font="default" size="100%">11</style></volume><pages><style face="normal" font="default" size="100%">4901-4911</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 symmetrically dinuclear title compounds were isolated as diamagnetic [(bpy)(2)Ru(mu-H2L)Ru(bpy)(2)]- (ClO4)(2) (1-(ClO4)(2)) and as paramagnetic [(acac)(2)Ru(mu-H2L)Ru(acac)(2)] (2) complexes (bpy = 2,2'-bipyridine; acac(-) -&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">17</style></issue><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;5.771&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%">Fischer, Gerd</style></author><author><style face="normal" font="default" size="100%">Goursot, Annick</style></author><author><style face="normal" font="default" size="100%">Coq, Bernard</style></author><author><style face="normal" font="default" size="100%">Delahay, Gerard</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%">Theoretical study of N2O reduction by CO in Fe-BEA zeolite</style></title><secondary-title><style face="normal" font="default" size="100%">Chemphyschem</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">iron</style></keyword><keyword><style  face="normal" font="default" size="100%">nitrogen oxides</style></keyword><keyword><style  face="normal" font="default" size="100%">reaction mechanisms</style></keyword><keyword><style  face="normal" font="default" size="100%">zeolites</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2006</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%">8</style></number><publisher><style face="normal" font="default" size="100%">WILEY-V C H VERLAG GMBH</style></publisher><pub-location><style face="normal" font="default" size="100%">PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY</style></pub-location><volume><style face="normal" font="default" size="100%">7</style></volume><pages><style face="normal" font="default" size="100%">1795-1801</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Quantum mechanical (QM) and QM/molecular mechanics (MM) studies of the full catalytic cycle of N2O reduction by CO in Fe-BEA zeolite, that is, oxidation of BEA-Fe by NO and reduction of BEA-Fe-alpha O by CO, is presented. A large QM cluster, representing half of the channel of the BEA zeolite, is used. The contribution of the MM embedding to the calculated activation energies is found to be negligible. The minimum-energy paths for N2O decomposition and reduction with CO are calculated using the nudged elastic bond (NEB) method. Calculated band experimental activation energies ore in good agreement The two possible orientations for the gaseous molecules adsorbing on the Fe site that ore found lead to different activation energies.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">8</style></issue><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%">3.138</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%">Kelkar, Tuhina</style></author><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author><author><style face="normal" font="default" size="100%">Kanhere, Dilip G.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Density functional investigations of electronics structure and dehydrogenation reactions of Al- and Si-substituted magnesium hydride</style></title><secondary-title><style face="normal" font="default" size="100%">ChemPhysChem </style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">band structure</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">hydrides</style></keyword><keyword><style  face="normal" font="default" size="100%">Hydrogen storage</style></keyword><keyword><style  face="normal" font="default" size="100%">Thermodynamics</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2008</style></year><pub-dates><date><style  face="normal" font="default" size="100%">APR</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">6</style></number><publisher><style face="normal" font="default" size="100%">WILEY-V C H VERLAG GMBH</style></publisher><pub-location><style face="normal" font="default" size="100%">PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY</style></pub-location><volume><style face="normal" font="default" size="100%">9</style></volume><pages><style face="normal" font="default" size="100%">928-934</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 effect on the hydrogen storage attributes of magnesium hydride (MgH2) of the substitution of Mg by varying fractions of Al and Si is investigated by an ab initio plane-wave pseuodopotential method based on density functional theory. Three supercells, namely, 2 x 2 x x 3 x 1 x 1 and 5 x 1 x 1 are used for generating configurations with varying amounts (fractions x=0.0625, 0.1, and 0.167) of impurities. The analyses of band structure and density of states (DOS) show that, when a Mg atom is replaced by Al, the band gap vanishes as the extra electron occupies the conduction band minimum. In the case of Si-substitution, additional states are generated within the band gap of pure MgH2-significontly reducing the gap in the process. The reduced band gaps cause the Mg-H bond to become more susceptible to dissociation. For all the fractions, the calculated reaction energies for the stepwise removal of H-2 molecules from Al- and Si-substituted MgH2 ore much lower than for H-2 removal from pure MgH2. The reduced stability is also reflected in the comparatively smaller heats of formation (Delta H-f) of the substituted MgH2 systems. Si causes greater destabilization of MgH2 than Al for each x. For fractions x = 0.167 of Al&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">6</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%">3.138</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%">Ramana, Chepuri V.</style></author><author><style face="normal" font="default" size="100%">Patel, Pitambar</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author><author><style face="normal" font="default" size="100%">Miao, Benchun</style></author><author><style face="normal" font="default" size="100%">Degterev, Alexei</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Combined experimental and density functional theory study on the Pd-mediated cycloisomerization of o-alkynylnitrobenzenes - synthesis of isatogens and their evaluation as modulators of ROS-mediated cell death</style></title><secondary-title><style face="normal" font="default" size="100%">European Journal of Organic Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Anthranil</style></keyword><keyword><style  face="normal" font="default" size="100%">cyclization</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">isatogens</style></keyword><keyword><style  face="normal" font="default" size="100%">Nitro-alkyne cycloisomerization</style></keyword><keyword><style  face="normal" font="default" size="100%">Palladium</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2010</style></year><pub-dates><date><style  face="normal" font="default" size="100%">NOV</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">31</style></number><publisher><style face="normal" font="default" size="100%">WILEY-V C H VERLAG GMBH</style></publisher><pub-location><style face="normal" font="default" size="100%">PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY</style></pub-location><pages><style face="normal" font="default" size="100%">5955-5966</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Highly selective cycloisomerization of o-alkynylnitrobenzenes, leading to isatogens, has been achieved by employment of a Pd-II complex. This reaction is very general and functional-group-tolerant. The possible mechanism of this reaction was investigated with the help of DFT calculations. Three possible pathways - namely, the addition of the nitro group either in (i) 5-exo-dig or (ii) 6-endo-dig mode and (iii) halopalladation - and subsequent intramolecular events have been considered and studied in detail. These investigations revealed that pathway (i) is the favored route to isatogen formation. A preliminary screening of the available isatogens reveals the 2-alkylisatogens to be novel ROS scavengers capable of inhibiting cellular necroptosis.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">31</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">3.206</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%">Pandey, Sunil K.</style></author><author><style face="normal" font="default" size="100%">Jogdand, Ganesh F.</style></author><author><style face="normal" font="default" size="100%">Oliveira, Joao C. A.</style></author><author><style face="normal" font="default" size="100%">Mata, Ricardo A.</style></author><author><style face="normal" font="default" size="100%">Rajamohanan, Pattuparambil R.</style></author><author><style face="normal" font="default" size="100%">Ramana, Chepuri V.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Synthesis and structural characterization of homochiral homo-oligomers of parent CIS- and trans-furanoid-beta-amino acids</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry-A European Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ab initio calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">Amino acids</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">Peptides</style></keyword><keyword><style  face="normal" font="default" size="100%">secondary structures</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">NOV</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">46</style></number><publisher><style face="normal" font="default" size="100%">WILEY-V C H VERLAG GMBH</style></publisher><pub-location><style face="normal" font="default" size="100%">PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY</style></pub-location><volume><style face="normal" font="default" size="100%">17</style></volume><pages><style face="normal" font="default" size="100%">12946-12954</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 synthesis of homochiral homo-oligomers of cis- and trans-3-aminotetrahydrofuran-2-carboxylic acids (parent cis- and trans-furanoid-beta-amino acids, referred to as ``cis-/trans-FAA'') has been carried out to understand their secondary structures and their dependence on the ring heteroatom. The oligomers of two diastereomers have been shown to have a distinct left-handed helicity. The cis-FAA homo-oligomers show a 14-helix structure, in contrast to the homo-oligomers of cis-ACPC, which adopt a sheet like structure. The trans-FAA homo-oligomers were found to adopt a 12-helix structure, the same trend found in trans-ACPC homo-oligomers. With the help of ab initio calculations, the structural features of cis-ACPC and cis-FAA hexamers were compared. We believe that the more compact packing of the cis-FAA hexapeptide should be due to a more favorable interaction between the ring and the backbone amide hydrogen.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">46</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">5.81
</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%">Halder, Arjun</style></author><author><style face="normal" font="default" size="100%">Banerjee, Rahul</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Decoding the morphological diversity in two dimensional crystalline porous polymers</style></title><secondary-title><style face="normal" font="default" size="100%">Acta Crystallographica A‐Foundation and Advances</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Covalent organic framework</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">Morphology</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%">MAY</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">70</style></volume><pages><style face="normal" font="default" size="100%">C552</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><work-type><style face="normal" font="default" size="100%">Meeting Abstract</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;2.333&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%">Manzoor, Dar</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%">Enhanced interaction of molecular oxygen with amino acid complexes of silver and gold clusters</style></title><secondary-title><style face="normal" font="default" size="100%">Indian Journal of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical &amp; Analytical Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Amino acid complexes</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">Gold clusters</style></keyword><keyword><style  face="normal" font="default" size="100%">Metal clusters</style></keyword><keyword><style  face="normal" font="default" size="100%">Silver clusters</style></keyword><keyword><style  face="normal" font="default" size="100%">Theoretical chemistry</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%">AUG</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">8-9, SI</style></number><publisher><style face="normal" font="default" size="100%">NATL INST SCIENCE COMMUNICATION-NISCAIR</style></publisher><pub-location><style face="normal" font="default" size="100%">DR K S KRISHNAN MARG, PUSA CAMPUS, NEW DELHI 110 012, INDIA</style></pub-location><volume><style face="normal" font="default" size="100%">53</style></volume><pages><style face="normal" font="default" size="100%">996-1000</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Density functional theory calculations have been carried out to study the effect of amino acid adsorption on the reactivity of silver and gold clusters with molecular oxygen. It is found that the amino acids glycine and alanine form stable complexes with both Ag-4 and Au-4 clusters. However, the extent of interaction is more in the case of the Au-4 cluster, as reflected from the increase in binding energy in the amino acid Au-4 complexes. Our results confirm that the adsorption of amino acids glycine and alanine enhances the reactivity of Ag-4 and Au-4 clusters towards O-2 molecule. The enhanced reactivity of O-2 molecule towards the amino acid metal cluster complexes is manifested by an increase in the O-2 binding energy and a decrease in the M-O (M = Ag, Au) bond length. Moreover, it is found that the co-adsorption of amino acids and O-2 molecule on the Ag-4 and Au-4 clusters is cooperative.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">8-9</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Indian&lt;br&gt;&amp;nbsp;&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;0.84&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%">Rout, Chandra Sekhar</style></author><author><style face="normal" font="default" size="100%">Khare, Ruchita T.</style></author><author><style face="normal" font="default" size="100%">Kashid, Ranjit V.</style></author><author><style face="normal" font="default" size="100%">Joag, Dilip S.</style></author><author><style face="normal" font="default" size="100%">More, Mahendra A.</style></author><author><style face="normal" font="default" size="100%">Lanzillo, Nicholas A.</style></author><author><style face="normal" font="default" size="100%">Washington, Morris</style></author><author><style face="normal" font="default" size="100%">Nayak, Saroj K.</style></author><author><style face="normal" font="default" size="100%">Late, Dattatray J.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Metallic few-layer flowerlike VS2 nanosheets as field emitters</style></title><secondary-title><style face="normal" font="default" size="100%">European Journal of Inorganic Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">field emission</style></keyword><keyword><style  face="normal" font="default" size="100%">Layered compounds</style></keyword><keyword><style  face="normal" font="default" size="100%">Nanostructures</style></keyword><keyword><style  face="normal" font="default" size="100%">Sulfur</style></keyword><keyword><style  face="normal" font="default" size="100%">Vanadium</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%">NOV</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">31</style></number><publisher><style face="normal" font="default" size="100%">WILEY-V C H VERLAG GMBH</style></publisher><pub-location><style face="normal" font="default" size="100%">BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY</style></pub-location><pages><style face="normal" font="default" size="100%">5331-5336</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We report first-principles DFT calculations of the single-layer VS2 work function, the experimental synthesis of flower-like few-layer-thick VS2 nanosheets by a simple one-step hydrothermal method, and the investigation of their field emission properties. The turn-on field required to draw emission current densities of 1 and 10 mu A/cm(2) were 4 and 5.01 V/mu m, respectively. The observed turn-on field values are attributed to the high field enhancement factor (ca. 2500), which is due to presence of sharp protrusions in the VS2 nanosheets. Furthermore, the field-emission current stability of the VS2 emitter shows stable behavior over a period of 12 h. Further, DFT calculations show that the work function (f) of the single-layer VS2 emitter is 6.01 eV.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">31</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">2.942</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%">Kumawat, Jugal</style></author><author><style face="normal" font="default" size="100%">Gupta, Virendra Kumar</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%">Nature of the active site in ziegler-natta olefin polymerization catalysis systems - a computational investigation</style></title><secondary-title><style face="normal" font="default" size="100%">European Journal of Inorganic Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Alkene polymerization</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">heterogeneous catalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">Insertion</style></keyword><keyword><style  face="normal" font="default" size="100%">Polymers</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%">OCT</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">29</style></number><publisher><style face="normal" font="default" size="100%">WILEY-V C H VERLAG GMBH</style></publisher><pub-location><style face="normal" font="default" size="100%">BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY</style></pub-location><pages><style face="normal" font="default" size="100%">5063-5076</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Pull quantum chemical calculations with density functional theory (DET) show that a principal role of donors in Ziegler-Nana (ZN) oh-din polymerization catalysts is to coordinate to the metal center at the active sites on the MgCl2 surface. Thereby, the behavior of the catalyst is modulated to favor insertion over termination and, thus, polymerization occurs. This is shown to be true for a range of different donors. The calculations indicate that active sites that feature anionic chloride ligands at the titanium center (the conventional model for the active site) would lead to lower-molecular-weight riolymers. If an -OC2H5 group were present instead of a chloride ligand, the active site would much more effectively produce long chain polymers. Therefore, the current work provides important new insights into the nature of the ZN polymerization process.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">29</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">2.39</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%">Kumawat, Jugal</style></author><author><style face="normal" font="default" size="100%">Gupta, Virendra Kumar</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%">Effect of donors on the activation mechanism in ziegler-natta catalysis: a computational study</style></title><secondary-title><style face="normal" font="default" size="100%">Chemcatchem</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Alkylation</style></keyword><keyword><style  face="normal" font="default" size="100%">aluminum</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">surface chemistry</style></keyword><keyword><style  face="normal" font="default" size="100%">titanium</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2016</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%">10</style></number><publisher><style face="normal" font="default" size="100%">WILEY-V C H VERLAG GMBH</style></publisher><pub-location><style face="normal" font="default" size="100%">POSTFACH 101161, 69451 WEINHEIM, GERMANY</style></pub-location><volume><style face="normal" font="default" size="100%">8</style></volume><pages><style face="normal" font="default" size="100%">1809-1818</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 chemical calculations, using density functional theory (DFT), have been conducted to explain the effect of donors on the ``activation mechanism'' in the Ziegler-Natta (Z-N) catalyst system. In the activation mechanism, the inactive (TiCl4)-Cl-IV catalyst converts into the active (TiCl2Et)-Cl-III catalyst with the help of the AlEt3 present in the system. The donors that have been considered in this study are: ethyl benzoate (eb), two representative diether cases, a phthalate donor, and a silyl ester donor. The results indicate that eb and the diether donor cases donor have a negative effect on the barriers for the activation mechanism. However, the eb donor can be displaced from the MgCl2 surface by AlEt3, which matches experimental observations. For the phthalate, silyl ester and TiCl3-OC4H8Cl cases, the results indicate that a significant induction period would be present in Z-N systems employing such donors or having such a catalytic center, before catalysis could commence.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">10</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%">4.724</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%">Srinivas, Kolluru</style></author><author><style face="normal" font="default" size="100%">Dangat, Yuvraj</style></author><author><style face="normal" font="default" size="100%">Kommagalla, Yadagiri</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author><author><style face="normal" font="default" size="100%">Ramana, Chepuri V.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Electronic control on linear versus branched alkylation of 2-/3-aroylbenzofurans with acrylates: combined DFT and synthetic studies</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry-A European Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">acrylates</style></keyword><keyword><style  face="normal" font="default" size="100%">Alkylation</style></keyword><keyword><style  face="normal" font="default" size="100%">aroylbenzofuran</style></keyword><keyword><style  face="normal" font="default" size="100%">C-H activation</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2017</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUN </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">23</style></volume><pages><style face="normal" font="default" size="100%">7570-7581</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Investigations on the factors that govern unusual branched alkylation of 2-aroylbenzofurans with acrylates by Ru-catalyzed carbonyl-directed C-H activation has been carried out by calculating the kinetics associated with the two key steps-the coordination of the acrylate with the intermediate ruthenacycle and the subsequent migratory insertion reaction-studied with the help of DFT calculations. Eight possible orientations for each mode of alkylation have been considered for the calculations. From these calculations, it has been understood that there is a synergistic operation of the steric and electronic effects favoring the branched alkylation. Further DFT investigations on the alkylation of the isomeric 3-aroylbenzofurans indicated a preference for the linear alkylation and this has been verified experimentally. Overall, the observed/calculated complementary selectivity in the alkylation of 2-/3-aroylbenzofurans with acrylates reveals that the substrate-dependent charge distribution of the Ru-C bond in the intermediate ruthenacycle is an important determining factor and thus the current work opens up a new domain of substrate design for controlling regioselectivity.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">31</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%">5.160</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%">Yadav, Sandeep</style></author><author><style face="normal" font="default" size="100%">Dixit, Ruchi</style></author><author><style face="normal" font="default" size="100%">Vanka, Kumar</style></author><author><style face="normal" font="default" size="100%">Sen, Sakya S.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Beyond hydrofunctionalisation: a well-defined calcium compound catalysed mild and efficient carbonyl cyanosilylation</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry-A European Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Ca catalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">carbonyls</style></keyword><keyword><style  face="normal" font="default" size="100%">cyanosilylation</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">transition-metal free</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2018</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JAN</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">24</style></volume><pages><style face="normal" font="default" size="100%">1269-1273</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Organocalcium compounds have been reported as efficient catalysts for various transformations, for cases in which one of the substrates contained an E-H (E=B, N, Si, P) bond. Here, we look at the possibility of employing an organocalcium compound for a transformation in which none of the precursors has a polar E-H bond. This study demonstrates the utilization of a well-defined amidinatocalcium iodide, [PhC(NiPr)(2)CaI] (1) for cyanosilylation of a variety of aldehydes and ketones with Me3SiCN under ambient conditions without the need of any co-catalyst. The reaction mechanism involves a weak adduct formation between 1 and Me3SiCN leading to the activation of the Si-C bond, which subsequently undergoes sigma-bond metathesis with a C=O moiety. Such a mechanistic pathway is unprecedented in alkaline earth metal chemistry. Experimental and computational studies support the mechanism.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">6</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%">5.317</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%">Kundu, Gargi</style></author><author><style face="normal" font="default" size="100%">De, Sriman</style></author><author><style face="normal" font="default" size="100%">Tothadi, Srinu</style></author><author><style face="normal" font="default" size="100%">Das, Abhishek</style></author><author><style face="normal" font="default" size="100%">Koley, Debasis</style></author><author><style face="normal" font="default" size="100%">Sen, Sakya S.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Saturated N-heterocyclic carbene based thiele's hydrocarbon with a tetrafluorophenylene linker</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry-A European Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">C-F activation</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">fluorine</style></keyword><keyword><style  face="normal" font="default" size="100%">Kekule diradicaloids</style></keyword><keyword><style  face="normal" font="default" size="100%">saturated NHC</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2019</style></year><pub-dates><date><style  face="normal" font="default" size="100%">NOV</style></date></pub-dates></dates><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The synthesis of a SIPr [1,3-bis(2,6-diisopropylphenyl)-imidazolin-2-ylidene] derived Kekule diradicaloid with a tetrafluorophenylene spacer (3) has been described. Two synthetic routes have been reported to access 3. The cleavage of C-F bond of C6F6 by SIPr in the presence of BF3 led to double C-F activated compound with two tetrafluoro borate counter anions (2), which upon reduction by lithium metal afforded 3. Alternatively, 3 can be directly accessed in one step by reacting SIPr with C6F6 in presence of Mg metal. Compounds 2 and 3 were well characterized spectroscopically and by single-crystal X-ray diffraction studies. Experimental and computational studies support the cumulenic closed-shell singlet state of 3 with a singlet-triplet energy gap (Delta ES-T) of 23.7 kcal mol(-1).&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article; Early Access</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;5.160&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%">Mukherjee, Anagh</style></author><author><style face="normal" font="default" size="100%">Ghule, Siddharth</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 insights into the role of external and local electric fields in macrocyclic chemical and biological systems</style></title><secondary-title><style face="normal" font="default" size="100%">ChemPhysChem</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">counter anions</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">electric field</style></keyword><keyword><style  face="normal" font="default" size="100%">ion selectivity</style></keyword><keyword><style  face="normal" font="default" size="100%">macrocyclic systems</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2021</style></year><pub-dates><date><style  face="normal" font="default" size="100%">DEC</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">22</style></volume><pages><style face="normal" font="default" size="100%">2484-2492</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">The investigation of the role of the electric field in systems of widespread interest employing computational techniques is an emerging area of research. The outcome of applying an oriented external electric field (OEEF) on the geometric and electronic properties of the chemically unique pi-conjugated cyclic carbon ring compounds has been explored with density functional theory (DFT). Distinct changes in the structural and electronic features of such ring compounds are observed upon the application of OEEFs. Importantly, the calculations indicate that a mixed aliphatic-aromatic conjugated ring converts from a singlet to a triplet after the application of an OEEF, suggesting potential applications in optoelectronics for such molecules, without the need for photochemically induced change in the spin state. Furthermore, the influence of built-in local electric fields (LEFs) present in naturally occurring macrocyclic systems such as valinomycin has also been explored. Static and ab initio molecular dynamics (AIMD) calculations indicate that LEFs are the primary driving factor in determining the energetically favoured position of counter anions such as chloride (Cl-) in the potassium (K+) and sodium (Na+) coordinated valinomycin macrocycle structures: they exist inside the cage in the case of K+ sequestration by valinomycin and outside for Na+. This divergence has been proposed to be the determining factor for the selectivity of the valinomycin macrocycle for binding a K+ cation over Na+.</style></abstract><issue><style face="normal" font="default" size="100%">23</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%">3.102</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%">Banerjee, Subhrashis</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%">&quot;Weak&quot; C-H•••S interaction drives enantioselectivity in cinchona alkaloid complex catalyzed thiocyanation</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry-An Asian Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Density functional calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">Enantioselectivity</style></keyword><keyword><style  face="normal" font="default" size="100%">noncovalent interactions</style></keyword><keyword><style  face="normal" font="default" size="100%">organocatalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">reaction mechanisms</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2023</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%">18</style></volume><pages><style face="normal" font="default" size="100%">e202300321</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 great success of asymmetric organocatalysis has made it one of the most important advancements made in chemistry in the past two decades. A significant achievement in this context is the asymmetric organocatalysis of the thiocyanation reaction. In the current study, computational studies with density functional theory have been done in order to understand an interesting experimental finding: the reversal of enantioselectivity from R to S when the electrophile is changed from beta-keto ester to oxindole for the thiocyanation reaction with the cinchona alkaloid complex catalyst. The calculations reveal an unusual fact - the principal reason for the reversal is the presence of the C-H center dot center dot center dot S noncovalent interaction, which is present only in the major transition states in each of the two nucleophile cases. Only recently has it been realized that the supposedly weak C-H center dot center dot center dot S noncovalent interaction has the properties of a hydrogen bond, and the fact that this interaction is the cause of enantioselectivity has relevance, because of the large number of asymmetric transformations involving the sulphur heteroatom.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">14</style></issue><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;
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	4.1&lt;/p&gt;
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