Late-stage functionalization for improving drug-like molecular properties
The development of late-stage functionalization (LSF) methodologies, particularly C–H
functionalization, has revolutionized the field of organic synthesis. Over the past decade …
functionalization, has revolutionized the field of organic synthesis. Over the past decade …
Recent developments in luminescent coordination polymers: Designing strategies, sensing application and theoretical evidences
The designing, characterization and utility of luminescent coordination polymers as sensors
to detect molecules and ions, constitute an active area of research. Further, theoretical …
to detect molecules and ions, constitute an active area of research. Further, theoretical …
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 …
[HTML][HTML] Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM
Ionic liquids (ILs) have lately piqued scientific attention due to their potential applications in
green transition technologies such as catalysis, electrochemistry, and photovoltaic. The …
green transition technologies such as catalysis, electrochemistry, and photovoltaic. The …
Phenalenyl radical: Smallest polycyclic odd alternant hydrocarbon present in the graphene sheet
Phenalenyl, a zigzag-edged odd alternant hydrocarbon unit can be found in the graphene
nanosheet. Hückel molecular orbital calculations indicate the presence of a nonbonding …
nanosheet. Hückel molecular orbital calculations indicate the presence of a nonbonding …
Assessing cationic dye adsorption mechanisms on MIL-53 (Al) nanostructured MOF materials using quantum chemical and molecular simulations: Toward …
I Salahshoori, MN Jorabchi, S Ghasemi… - Journal of Water …, 2023 - Elsevier
The escalating levels of environmental pollutants, particularly cationic dyes, present a
significant ecological threat. Cationic dyes such as rhodamine B (RB) and methylene blue …
significant ecological threat. Cationic dyes such as rhodamine B (RB) and methylene blue …
Review on epoxy polymers and its composites as a potential anticorrosive coatings for carbon steel in 3.5% NaCl solution: Computational approaches
R Hsissou - Journal of molecular liquids, 2021 - Elsevier
The objective of our review is the development and application of epoxy polymers and its
composites, as well as their potential anticorrosive coating for carbon steel in a marine …
composites, as well as their potential anticorrosive coating for carbon steel in a marine …
Molecular electron density theory: a modern view of reactivity in organic chemistry
LR Domingo - Molecules, 2016 - mdpi.com
A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron
Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the …
Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the …
Effect of water on the stability of quaternary ammonium groups for anion exchange membrane fuel cell applications
Here we present a novel methodology to measure the alkaline stability of anion conducting
polymers to be used as anion exchange membranes and anion exchange ionomers for fuel …
polymers to be used as anion exchange membranes and anion exchange ionomers for fuel …
Synthesis and optimization of activated carbon from Doum (Chamaerops humilis) fiber via pyrolysis-assisted H3PO4 activation for removal of bisphenol A and α …
Addressing the escalating threat of environmental pollution and ecological risks resulting
from the discharge of organic pollutants into aquatic environments demands immediate and …
from the discharge of organic pollutants into aquatic environments demands immediate and …