<?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%">Mishra, Deepti</style></author><author><style face="normal" font="default" size="100%">Das, Susanta</style></author><author><style face="normal" font="default" size="100%">Krishnamurthy, 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%">Understanding the orientation of water molecules around the phosphate and attached functional groups in a phospholipid molecule: a DFT-based study</style></title><secondary-title><style face="normal" font="default" size="100%">Molecular Simulation</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">cHelpG</style></keyword><keyword><style  face="normal" font="default" size="100%">DMPC</style></keyword><keyword><style  face="normal" font="default" size="100%">DMPE</style></keyword><keyword><style  face="normal" font="default" size="100%">DMPG</style></keyword><keyword><style  face="normal" font="default" size="100%">Fukui functions</style></keyword><keyword><style  face="normal" font="default" size="100%">Hydration</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%">OCT</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">12</style></number><publisher><style face="normal" font="default" size="100%">TAYLOR &amp; FRANCIS LTD</style></publisher><pub-location><style face="normal" font="default" size="100%">4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND</style></pub-location><volume><style face="normal" font="default" size="100%">39</style></volume><pages><style face="normal" font="default" size="100%">937-955</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 adsorption of water molecules around a polar region (in particular around the phosphate moiety) in the phospholipid molecules is studied in this work. Phospholipid molecules with different functional groups are known to respond differently to the water molecules. Hence, we attempt to study the adsorption of water molecules around the phosphate group as a consequence of the change of functional group attached to the phosphate group, viz. phosphatidyl ethanolamine (PE), phosphatidyl choline (PC) and phosphatidyl glycerol (PG). As the latter is anionic in nature, the charge is compensated by Na+ counterion. Up to seven water molecules are adsorbed around the phosphate groups in model systems mimicking phospholipid molecule. The corresponding changes in the structural and electronic aspects are analysed. The significant difference between the PE and PC model systems is the formation of clathrate-like structure in the latter. Itisnoticed that as the number of water molecules increases to seven, both the hydrogen atoms in the water molecule participate in hydrogen bonding. However, in the PG model system, the charge-compensating counterion prevents the water molecule to form clathrate-like structures. The adsorption sites for water molecules are validated by density functional theory-based reactivity descriptors, viz. Fukui functions in the PE model system.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">12</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.119
</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%">Valappil, Manila Ozhukil</style></author><author><style face="normal" font="default" size="100%">Joshi, Krati</style></author><author><style face="normal" font="default" size="100%">John, Lisa</style></author><author><style face="normal" font="default" size="100%">Krishnamurthy, Sailaja</style></author><author><style face="normal" font="default" size="100%">Jana, Bikash</style></author><author><style face="normal" font="default" size="100%">Patra, Amitava</style></author><author><style face="normal" font="default" size="100%">Pillai, Vijayamohanan K.</style></author><author><style face="normal" font="default" size="100%">Alwarappan, Subbiah</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Role of structural distortion in stabilizing electrosynthesized blue emitting phosphorene quantum dots</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physical Chemistry Letters</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2019</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAR </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">10</style></volume><pages><style face="normal" font="default" size="100%">973-980</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Luminescent phosphorene quantum dots (PQDs) have emerged as fascinating nanomaterials for potential applications in optoelectronics, catalysis, and sensing. Herein, we investigate the structural distortion of black phosphorus (BP) under an applied electric field to yield blue luminescent PQDs [average diameter 8 +/- 1.5 nm (N = 60)]. The electrosynthesized PQDs exhibit photoluminescence emission independent of excitation wavelength with 84% quantum efficiency. Structural distortion that occurred during the transformation of BP to PQDs is confirmed by results obtained during transmission electron microscopy, X-ray diffraction and X-ray photoelectron spectroscopy. Further, using first-principles-based density functional theory, calculations on oxygenated and nonoxygenated PQDs augment the experimental observations that an optimum oxygen content maintains the structural integrity of PQDs, above which the structural robustness of PQDs is drastically diminished.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">5</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;7.329&lt;/p&gt;
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