Singlet oxygen in the removal of organic pollutants: An updated review on the degradation pathways based on mass spectrometry and DFT calculations
The degradation of pollutants by a non-radical pathway involving singlet oxygen (1 O 2) is
highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts …
highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts …
Extending the applicability of the ANI deep learning molecular potential to sulfur and halogens
C Devereux, JS Smith, KK Huddleston… - Journal of Chemical …, 2020 - ACS Publications
Machine learning (ML) methods have become powerful, predictive tools in a wide range of
applications, such as facial recognition and autonomous vehicles. In the sciences …
applications, such as facial recognition and autonomous vehicles. In the sciences …
Biosynthesis of polycyclopropanated high energy biofuels
Cyclopropane-functionalized hydrocarbons are excellent fuels due their high energy
density. However, the organic synthesis of these molecules is challenging. In this work, we …
density. However, the organic synthesis of these molecules is challenging. In this work, we …
CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields
K Vanommeslaeghe, E Hatcher… - Journal of …, 2010 - Wiley Online Library
The widely used CHARMM additive all‐atom force field includes parameters for proteins,
nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM …
nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM …
Efficiency and development of guanidine chelate catalysts for rapid and green synthesis of 7‐amino‐4,5‐dihydro‐tetrazolo[1,5‐a]pyrimidine‐6‐carbonitrile derivatives …
MAEAAA El‐Remaily, T El‐Dabea… - Applied …, 2023 - Wiley Online Library
Three GUBZCu, GUBZVO, and GUBZPd chelates have been prepared from 2‐guanidino
benzimidazole (GUBZ ligand) by a bidentate coordinating approach. FT‐IR, mass, and NMR …
benzimidazole (GUBZ ligand) by a bidentate coordinating approach. FT‐IR, mass, and NMR …
Engineering push–pull structural versatility in highly functional carbazole-based hole transporting materials design for efficient perovskites solar devices
This study proposes a push–pull molecular engineering strategy to design highly functional
hole transport materials (HTMs) for perovskite solar cells (PSCs). The strategy involves …
hole transport materials (HTMs) for perovskite solar cells (PSCs). The strategy involves …
Corrosion inhibition of low-carbon steel in hydrochloric acid environment using a Schiff base derived from pyrrole: gravimetric and computational studies
A Alamiery, E Mahmoudi, T Allami - International Journal of Corrosion …, 2021 - elibrary.ru
Corrosion inhibitors are used to decrease the corrosion process of metals in acid and/or
basic solutions. Corrosion inhibitors are organic molecules containing polar sites such as …
basic solutions. Corrosion inhibitors are organic molecules containing polar sites such as …
Iron (II) complexes containing unsymmetrical P–N–P′ pincer ligands for the catalytic asymmetric hydrogenation of ketones and imines
PO Lagaditis, PE Sues, JF Sonnenberg… - Journal of the …, 2014 - ACS Publications
After their treatment with LiAlH4 and then alcohol, new iron dicarbonyl complexes mer-trans-
[Fe (Br)(CO) 2 (P–CH N–P′)][BF4](where P–CH N–P′= R2PCH2CH NCH2CH2PPh2 …
[Fe (Br)(CO) 2 (P–CH N–P′)][BF4](where P–CH N–P′= R2PCH2CH NCH2CH2PPh2 …
How the conformational movement of the substrate drives the regioselective C–N bond formation in P450 TleB: insights from molecular dynamics simulations and …
Z Wang, W Diao, P Wu, J Li, Y Fu, Z Guo… - Journal of the …, 2023 - ACS Publications
P450 TleB catalyzes the oxidative cyclization of the dipeptide N-methylvalyl-tryptophanol
into indolactam V through selective intramolecular C–H bond amination at the indole C4 …
into indolactam V through selective intramolecular C–H bond amination at the indole C4 …
The influence of hydrogen bonding side-groups on viscoelastic behavior of linear and network polymers
CL Lewis, K Stewart, M Anthamatten - Macromolecules, 2014 - ACS Publications
Polymers containing hydrogen-bonding side groups (HBGs) can form transient
supramolecular networks that exhibit technologically useful viscoelastic properties. Here, we …
supramolecular networks that exhibit technologically useful viscoelastic properties. Here, we …