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   Articles with "theoretical insights" as a keyword



Biomimetic Nanochannels: From Fabrication Principles to Theoretical Insights

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recommendations! Published in 2022 at "Small Methods"

DOI: 10.1002/smtd.202101255

Abstract: Biological nanochannels which can regulate ionic transport across cell membranes intelligently play a significant role in physiological functions. Inspired by these nanochannels, numerous artificial nanochannels have been developed during recent years. The exploration of smart… read more here.

Keywords: fabrication principles; principles theoretical; theoretical insights; nanochannels fabrication ... See more keywords

Theoretical insights into origin of graphene oxide acidity and relating behavior of oxygen-containing groups in water

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recommendations! Published in 2021 at "Carbon"

DOI: 10.1016/j.carbon.2021.07.026

Abstract: Abstract Understanding the acidic characteristics of graphene oxide (GO) and the relating deprotonation and proton transfer behaviors of oxygen-containing functional groups in the water environment is of great significance for the application of GO nanoscale… read more here.

Keywords: theoretical insights; groups water; acidity; graphene oxide ... See more keywords

Theoretical insights into the sensing mechanism of a series of terpyridine-based chemosensors for TNP

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recommendations! Published in 2019 at "Chemical Physics Letters"

DOI: 10.1016/j.cplett.2019.03.041

Abstract: Abstract It is of high importance to develop high-efficient chemosensors for explosive nitroaromatics and explore their sensing mechanisms. In this work, the sensing mechanisms of a series of arylene-vinylene terpyridine conjugated fluorescent probes (P1-P4) for… read more here.

Keywords: theoretical insights; sensing mechanism; terpyridine; insights sensing ... See more keywords

Experimental and Theoretical Insights into the Effect of Syngas Components on Hg0 Removal over CoMn2O4 Sorbent

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recommendations! Published in 2020 at "Industrial & Engineering Chemistry Research"

DOI: 10.1021/acs.iecr.0c00251

Abstract: CoMn2O4 spinel sorbent was applied to remove Hg0 in coal-derived syngas. The impacts of syngas components, including H2S, H2, CO, HCl and H2O, on Hg0 abatement were examined. Moreover, the Hg0 remo... read more here.

Keywords: sorbent; insights effect; experimental theoretical; comn2o4 ... See more keywords
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Experimental and Theoretical Insights into the Structure of Tellurium Chloride Glasses.

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recommendations! Published in 2018 at "Inorganic chemistry"

DOI: 10.1021/acs.inorgchem.7b02868

Abstract: The structure of the binary chalcohalide glasses Te1- xCl x (0.35 ≤ x ≤ 0.65) is considered by combining experimental and theoretical results. The structural network properties are influenced by a competition between ionic and… read more here.

Keywords: tellurium chloride; theoretical insights; insights structure; experimental theoretical ... See more keywords

Theoretical Insights into the Selectivity of Nitrite Reduction to NH2OH on Single-Atom Catalysts.

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recommendations! Published in 2024 at "Nano letters"

DOI: 10.1021/acs.nanolett.4c02127

Abstract: Electroreduction of nitrate/nitrite to high-value-added products, including NH2OH, is an important way to achieve sustainable production of green energy. However, this electrosynthesis of NH2OH still suffers from poor selectivity due to the various competing reactions.… read more here.

Keywords: theoretical insights; selectivity nitrite; selectivity; reduction nh2oh ... See more keywords

Theoretical Insights into Dual-Atom Catalysts for Bifunctional Oxygen Catalysis at a Constant Electrode Potential.

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recommendations! Published in 2025 at "ACS applied materials & interfaces"

DOI: 10.1021/acsami.4c21667

Abstract: Dual-atom catalysts (DACs) are promising materials for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) bifunctional electrocatalysts for rechargeable Zn-air batteries. Although there have been many theoretical studies of DACs, most of them assumed… read more here.

Keywords: oxygen; atom catalysts; theoretical insights; dual atom ... See more keywords

Theoretical Insights into the Geometrical Evolution, Photoelectron Spectra, and Vibrational Properties of YGen– (n = 6–20) Anions: From Y-Linked to Y-Encapsulated Structures

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recommendations! Published in 2022 at "ACS Omega"

DOI: 10.1021/acsomega.2c03983

Abstract: The structural evolution behavior of germanium anionic clusters doped with the rare-earth metal yttrium, YGen– (n = 6–20), has been investigated using a mPW2PLYP density functional scheme and an ABCluster structure searching technique. The results… read more here.

Keywords: photoelectron spectra; evolution photoelectron; theoretical insights; geometrical evolution ... See more keywords

Theoretical Insights into High-Tc Superconductivity of Structurally Ordered YThH18: A First-Principles Study

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recommendations! Published in 2024 at "ACS Omega"

DOI: 10.1021/acsomega.4c07199

Abstract: There has been a marked increase in interest in high-temperature superconductors over the past few years, sparked by their potential to revolutionize multiple fields, including energy generation and transportation. A particularly promising avenue of exploration… read more here.

Keywords: structurally ordered; theoretical insights; superconductivity structurally; high superconductivity ... See more keywords
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Theoretical Insights into the Resonant Suppression Effect in Vibrational Polariton Chemistry

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recommendations! Published in 2025 at "Journal of the American Chemical Society"

DOI: 10.1021/jacs.5c03182

Abstract: Recent experiments demonstrated the possibilities of modifying ground-state chemical reaction rates by placing an ensemble of molecules in an optical microcavity through a resonant coupling between the cavity mode and molecular vibrations. Typical VSC experiments… read more here.

Keywords: chemistry; theoretical insights; resonant suppression; cavity ... See more keywords

Theoretical insights into a colorimetric azo-based probe to detect copper ions

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recommendations! Published in 2020 at "RSC Advances"

DOI: 10.1039/d0ra02468f

Abstract: In the present study, a colorimetric azobenzene-based probe (AZO 1) was reported that exhibits high selectivity toward Cu2+ and undergoes a red to yellow colour change upon its detection. Density functional theory (DFT) calculations were… read more here.

Keywords: colour change; probe; insights colorimetric; based probe ... See more keywords