<?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%">Samal, Pragnya Paramita</style></author><author><style face="normal" font="default" size="100%">Singh, Chandrodai Pratap</style></author><author><style face="normal" font="default" size="100%">Tiwari, Shivani</style></author><author><style face="normal" font="default" size="100%">Shah, Vaishali</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, Sailaja</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study</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%">Adsorption</style></keyword><keyword><style  face="normal" font="default" size="100%">Born-Oppenheimer molecular dynamics</style></keyword><keyword><style  face="normal" font="default" size="100%">Corrosion inhibition</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional theory</style></keyword><keyword><style  face="normal" font="default" size="100%">Indazole derivatives</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2024</style></year><pub-dates><date><style  face="normal" font="default" size="100%">SEP</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">1239</style></volume><pages><style face="normal" font="default" size="100%">114762</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	This study compares three organic compounds-benzotriazole (BTAH), imidazole (IM), and indazole-5-amine (AIA)-as corrosion inhibitors for copper substrates. Using Density Functional Theory (DFT) and Born-Oppenheimer Molecular Dynamics (BOMD) calculations, it identifies AIA as a promising and cost-effective alternative to the toxic BTAH. The adsorption strength on Cu(1 0 0) surfaces is ranked AIA&amp;gt;BTAH&amp;gt;IM for both neutral and deprotonated forms. These findings are supported by electronic parameter studies, including Bader charge analysis, density of states (DOS), charge density differences (CDD), and frontier molecular orbital analysis. AIA shows the best adsorption in a parallel orientation at the top site. Packing studies reveal that hydrogen bonding stabilizes the interaction energies within self-assembled AIA aggregates. Organometallic complexation studies reveal that deprotonated BTAH exhibits higher interaction energy with a single Cu atom compared to AIA when bonded through the carbon end, consistent with the findings from BOMD studies. However, on periodic Cu surfaces, AIA outperforms BTAH molecules as seen from adsorption energies. This investigation highlights AIA's potential as a superior and more economical corrosion inhibitor for copper.&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;
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	2.8&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%">Samal, Pragnya Paramita</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, Sailaja</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Silico imine-based ligand engineering of CALF-20 for electrocatalytic ammonia production</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Sustainable Chemistry &amp; Engineering</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Adsorption</style></keyword><keyword><style  face="normal" font="default" size="100%">CALF-20 MOF</style></keyword><keyword><style  face="normal" font="default" size="100%">electrocatalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">hydrogen evolution reaction</style></keyword><keyword><style  face="normal" font="default" size="100%">nitrogen oxide reductionreaction (NO2RR)</style></keyword><keyword><style  face="normal" font="default" size="100%">nitrogen reductionreaction</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2026</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%">14</style></volume><pages><style face="normal" font="default" size="100%">7217-7228</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Electrocatalytic ammonia synthesis is emerging as a globally compelling, sustainable alternative to the Haber-Bosch process under ambient conditions. As a result, active-site engineering has taken center stage in the development of stable and effective electrocatalysts. In this work, we report how the introduction of an imine group in the ligand backbone of CALF-20, a Zn-based, moisture-stable MOF with high surface area, results in the formation of an N-4 macrocycle for transition-metal anchoring. PBE + D3 calculations, supported by spectroscopic, ab initio molecular dynamics, and electronic analyses, identify Fe-bound modified CALF-20 as the most stable configuration among the Mn-, Fe-, Co-, Ni-, Cu-, Ru-, Rh-, Ag-, and Au-anchored within the modified CALF-20 framework. Upon modification, the d-band center shifts from -5.08 to -4.44 eV in M-Fe-CALF-20. Adsorption studies confirm activation of both N-2 and NO2, reflected by bond elongation and red-shifted IR peaks. Mechanistic studies show that M-Fe-CALF-20 selectively facilitates NH3 formation, exhibiting PDS values of 0.69 and 0.62 eV for the NRR and NO2RR, respectively, while a competitive adsorption shows a clear preference over HER. Our study illustrates how functionalization tunes CALF-20 for dual application as an adsorbent and as an electrocatalyst for NH3 synthesis and storage.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">15</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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	8.0&lt;/p&gt;
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