Electrocatalytic hydro-dehalogenation of halogenated organic pollutants from wastewater: A critical review
Halogenated organic pollutants are often found in wastewater effluent although it has been
usually treated by advanced oxidation processes. Atomic hydrogen (H*)-mediated …
usually treated by advanced oxidation processes. Atomic hydrogen (H*)-mediated …
Molecular electrostatic potential topology analysis of noncovalent interactions
Conspectus The topology of molecular electrostatic potential (MESP), V (r), derived from a
reliable quantum chemical method has been used as a powerful tool for the study of …
reliable quantum chemical method has been used as a powerful tool for the study of …
Modeling of magnesium-decorated graphene quantum dot nanostructure for trap** AsH 3, PH 3 and NH 3 gases
EC Agwamba, H Louis, PO Olagoke, TE Gber… - RSC …, 2023 - pubs.rsc.org
A magnesium-decorated graphene quantum dot (C24H12-Mg) surface has been examined
theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++ G …
theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++ G …
MIL-53 (Al) nanostructure for non-steroidal anti-inflammatory drug adsorption in wastewater treatment: Molecular simulation and experimental insights
I Salahshoori, MN Jorabchi, S Ghasemi… - Process Safety and …, 2023 - Elsevier
Pharmaceuticals are prevalent in the environment, especially the nanostructures of non-
steroidal anti-inflammatory drugs (NSAIDs) in water, which can harm human health and the …
steroidal anti-inflammatory drugs (NSAIDs) in water, which can harm human health and the …
Enhanced cobalt porphyrin-catalytic oxygen reduction reactions by introducing benzoyloxy substitutes
Y Wei, L Zhao, Y Liang, M Yuan, Q Wu, Z Xue… - Chemical Engineering …, 2023 - Elsevier
Three novel triphenylamine (TPA) cobalt porphyrins Ph-TPACoP, FP-TPACoP and BA-
TPACoP are designed to explore their efficacy in electrocatalytic oxygen reduction reactions …
TPACoP are designed to explore their efficacy in electrocatalytic oxygen reduction reactions …
Amplified spontaneous emission from zwitterionic excited-state intramolecular proton transfer
The unique four-level photocycle characteristics of excited-state intramolecular proton
transfer (ESIPT) materials enable population inversion and large spectral separation …
transfer (ESIPT) materials enable population inversion and large spectral separation …
Molecular insights into the synergistic mechanisms of hybrid CO2-surfactant thermal systems at heavy oil-water interfaces
A hybrid thermal recovery process is a promising EOR (Enhanced Oil Recovery) method
and has been widely applied to post-steamed heavy oil reservoirs. Due to the complexity of …
and has been widely applied to post-steamed heavy oil reservoirs. Due to the complexity of …
Computational study on the interactions of functionalized C24NC (NC=C, –OH, –NH2, –COOH, and B) with chloroethylphenylbutanoic acid
Computational chemistry approach based on density functional theory (DFT) was utilized to
investigate the interaction, adsorption behaviour, electronic and structural properties of …
investigate the interaction, adsorption behaviour, electronic and structural properties of …
[HTML][HTML] Investigating the potential of thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: an intuition from molecular modelling, pharmacokinetic …
With increasing incidences of antifungal resistance, biofilm formation, and its predilection for
vulnerable populations, Candida albicans have been reported to cause a wide range of …
vulnerable populations, Candida albicans have been reported to cause a wide range of …
Definition of the Pnictogen Bond: A Perspective
This article proposes a definition for the term “pnictogen bond” and lists its donors,
acceptors, and characteristic features. These may be invoked to identify this specific subset …
acceptors, and characteristic features. These may be invoked to identify this specific subset …