Revisiting fluorescent calixarenes: from molecular sensors to smart materials
Calix [n] arenes (n= 4, 5, 6, 8) are “chalicelike” phenol-based macrocycles that are among
the most fascinating and highly studied scaffolds in supramolecular chemistry. This stems …
the most fascinating and highly studied scaffolds in supramolecular chemistry. This stems …
Boosting rechargeable batteries R&D by multiscale modeling: myth or reality?
This review addresses concepts, approaches, tools, and outcomes of multiscale modeling
used to design and optimize the current and next generation rechargeable battery cells …
used to design and optimize the current and next generation rechargeable battery cells …
Fractal analysis on pore structure and hydration of magnesium oxysulfate cements by first principle, thermodynamic and microstructure-based methods
Magnesium oxysulfate (MOS) cement is a typical eco-friendly cementitious material, which
presents excellent performances. In this work, a novel multiscale modeling strategy is …
presents excellent performances. In this work, a novel multiscale modeling strategy is …
NaOH-modified biochar supported Fe/Mn bimetallic composites as efficient peroxymonosulfate activator for enhance tetracycline removal
F Liang, Z Liu, X Jiang, J Li, K Xiao, W Xu… - Chemical Engineering …, 2023 - Elsevier
In this study, NaOH-modified biochar supported Fe/Mn bimetallic composite (Fe-Mn/AW-BC)
was prepared to remove tetracycline (TC) through activating peroxymonosulfate (PMS) …
was prepared to remove tetracycline (TC) through activating peroxymonosulfate (PMS) …
Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein
Abstract COVID-19, caused by SARS-CoV-2 has recently emerged as a global pandemic.
Intense efforts are ongoing to find a vaccine or a drug to control the disease across the …
Intense efforts are ongoing to find a vaccine or a drug to control the disease across the …
ff14SB: improving the accuracy of protein side chain and backbone parameters from ff99SB
JA Maier, C Martinez, K Kasavajhala… - Journal of chemical …, 2015 - ACS Publications
Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force
field is required. The Amber ff99SB force field improved protein secondary structure balance …
field is required. The Amber ff99SB force field improved protein secondary structure balance …
Revealing the Generation of High-Valent Cobalt Species and Chlorine Dioxide in the Co3O4-Activated Chlorite Process: Insight into the Proton Enhancement Effect
R Su, N Li, Z Liu, X Song, W Liu, B Gao… - Environmental …, 2023 - ACS Publications
A Co3O4-activated chlorite (Co3O4/chlorite) process was developed to enable the
simultaneous generation of high-valent cobalt species [Co (IV)] and ClO2 for efficient …
simultaneous generation of high-valent cobalt species [Co (IV)] and ClO2 for efficient …
Uncovering the Solvation Structure of LiPF6‐Based Localized Saturated Electrolytes and Their Effect on LiNiO2‐Based Lithium‐Metal Batteries
Electrolytes play a critical role in stabilizing highly reactive lithium‐metal anodes (LMAs) and
high‐voltage cathodes for rechargeable lithium‐metal batteries (LMBs). Localized high …
high‐voltage cathodes for rechargeable lithium‐metal batteries (LMBs). Localized high …
Hydroxylamine promoted goethite surface Fenton degradation of organic pollutants
In this study, we construct a surface Fenton system with hydroxylamine (NH2OH), goethite (α-
FeOOH), and H2O2 (α-FeOOH–HA/H2O2) to degrade various organic pollutants including …
FeOOH), and H2O2 (α-FeOOH–HA/H2O2) to degrade various organic pollutants including …
Synthesis and in Silico Investigation of Organoselenium-Clubbed Schiff Bases as Potential Mpro Inhibitors for the SARS-CoV-2 Replication
Simple Summary The coronavirus was declared a worldwide pandemic for the first time in
December 2019. Although vaccination reduces the risk of severe illness and death, no …
December 2019. Although vaccination reduces the risk of severe illness and death, no …