Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies
Sign Up to like & getrecommendations! 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… read more here.
Keywords: reaction; plasma; theoretical exploration; cellobiosyl carboradicals ... See more keywords
Theoretical exploration of thermal transportation with chemical reactions for sutterby fluid model obeying peristaltic mechanism
Sign Up to like & getrecommendations! 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… read more here.
Keywords: theoretical exploration; thermal transportation; sutterby fluid; number ... See more keywords
Theoretical Exploration of Enhanced Antioxidant Activity in Copper Complexes of Tetrahydroxystilbenes: Insights into Mechanisms and Molecular Interactions
Sign Up to like & getrecommendations! Published in 2024 at "ACS Omega"
DOI: 10.1021/acsomega.3c07885
Abstract: A theoretical investigation was conducted using DFT/PW91/TZP/DMSO calculations on a complete set of exhaustive lists of 18 compounds resulting from the complexation of trans-2,4,3′,5′-tetrahydroxystilbene (T-OXY) and cis-2,4,1′,3′-tetrahydroxystilbene (C-OXY) with copper metal cations (Cu+ and Cu2+).… read more here.
Keywords: theoretical exploration; exploration enhanced; copper; transfer ... See more keywords
Theoretical exploration of the nitrogen fixation mechanism of two-dimensional dual-metal TM1TM2@C9N4 electrocatalysts.
Sign Up to like & getrecommendations! 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… read more here.
Keywords: tm1tm2 c9n4; tm1tm2; theoretical exploration; metal ... See more keywords
Theoretical exploration of noncovalent interactions in Sc2C2@C2n (n = 40, 41, and 42)⊂[12]CPP, PF[12]CPP
Sign Up to like & getrecommendations! 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… read more here.
Keywords: host guest; sc2c2 c2n; noncovalent interactions; cpp ... See more keywords
Theoretical exploration of 4π-Photocyclization Mechanism of α-Tropone Derivatives
Sign Up to like & getrecommendations! Published in 2024 at "New Journal of Chemistry"
DOI: 10.1039/d4nj03442b
Abstract: In this study, we employed ab initio methods to investigate the 4π-photocyclization process of substituted α-tropones. Our findings suggest that the initial stages of this reaction occur from low-energy excited... read more here.
Keywords: theoretical exploration; tropone derivatives; exploration photocyclization; mechanism tropone ... See more keywords
Theoretical exploration of electronic, optical, and photocatalytic properties of CdS(Se)/graphene oxide heterostructures
Sign Up to like & getrecommendations! Published in 2024 at "RSC Advances"
DOI: 10.1039/d4ra08172b
Abstract: CdS(Se)/graphene oxide (GO) heterostructures have received significant attention due to their potential application in optoelectronic devices with tunable bandgap, efficient charge transfer, and enhanced photocatalytic and photovoltaic activity. In this work, Density Functional Theory (DFT)… read more here.
Keywords: theoretical exploration; graphene oxide; oxide heterostructures; properties cds ... See more keywords
Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases
Sign Up to like & getrecommendations! 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… read more here.
Keywords: molecular docking; theoretical exploration; aminophosphonate ligated; exploration structures ... See more keywords