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Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26934
Abstract: Mechanistic details of cellulose depolymerization by non‐thermal (atmospheric) plasma (NTAP) remains under‐explored given the complexity of the medium. In this study, we have investigated the reaction mechanism of glycosidic‐bond degradation triggered by reaction with hydroxyl…
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Keywords:
reaction;
plasma;
theoretical exploration;
cellobiosyl carboradicals ... See more keywords
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Published in 2020 at "Journal of materials research and technology"
DOI: 10.1016/j.jmrt.2020.04.071
Abstract: Abstract In the field of engineering, Biologically-inspired propulsion systems are getting the utmost importance. The theoretical analysis explores the effect of heterogeneous-homogeneous reactions on heat and thermal transfer analysis for incompressible Sutterby fluid. Using low…
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Keywords:
theoretical exploration;
thermal transportation;
sutterby fluid;
number ... See more keywords
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Published in 2022 at "Nanoscale horizons"
DOI: 10.1039/d2nh00451h
Abstract: The electrochemical nitrogen reduction reaction (eNRR) to NH3 has become an alternative to traditional NH3 production techniques, while developing NRR catalysts with high activity and high selectivity is of great importance. In this study, we…
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Keywords:
tm1tm2 c9n4;
tm1tm2;
theoretical exploration;
metal ... See more keywords
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2
Published in 2023 at "RSC Advances"
DOI: 10.1039/d2ra08153a
Abstract: The encapsulation of fullerenes by carbon nanorings has gained increasing attention because of the unique molecular structure and special properties of the formed complexes. The host–guest interactions between the fullerenes and the carbon nanorings can…
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Keywords:
host guest;
sc2c2 c2n;
noncovalent interactions;
cpp ... See more keywords
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Published in 2022 at "Frontiers in Pharmacology"
DOI: 10.3389/fphar.2022.982484
Abstract: Recent years have witnessed a growing interest in the biological activity of metal complexes of α-aminophosphonates. Here for the first time, a detailed DFT study on five α-aminophosphonate ligated mononuclear/dinuclear CuII complexes is reported using…
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Keywords:
molecular docking;
theoretical exploration;
aminophosphonate ligated;
exploration structures ... See more keywords