Results 11 to 20 of about 97,747 (236)
Journal of the American Chemical Society, 2017 The ability of an FeIV═O intermediate in SyrB2 to perform chlorination versus hydroxylation was computationally evaluated for different substrates that had been studied experimentally.
Martin Srnec, E. Solomon
semanticscholar +3 more sources
Room temperature structure and energetics of water-hydroxyl layers on Pt(111) [PDF]
Phys. Chem. Chem. Phys., 2022,24, 9885-9890, 2021 The interactions between water and hydroxyl species on Pt(111) surfaces have been intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a room temperature molecular dynamics study of their structure and energetics using an ensemble of neural network potentials, which allow us to obtain unprecedented statistical ...
arxiv +1 more source
N-electron valence perturbation theory with reference wavefunctions from quantum computing: application to the relative stability of hydroxide anion and hydroxyl radical [PDF]
J. Phys. Chem. A 127, 817-827 (2023), 2022 Quantum simulations of the hydroxide anion and hydroxyl radical are reported, employing variational quantum algorithms for near-term quantum devices. The energy of each species is calculated along the dissociation curve, to obtain information about the stability of the molecular species being investigated.
arxiv +1 more source
Catalytic Hydroxylation of Polyethylenes [PDF]
ACS Central Science, 2017 Polyolefins account for 60% of global plastic consumption, but many potential applications of polyolefins require that their properties, such as compatibility with polar polymers, adhesion, gas permeability, and surface wetting, be improved. A strategy to overcome these deficiencies would involve the introduction of polar functionalities onto the ...
Qian Li +4 more
openaire +4 more sources
Effect of Modification on the Fluid Diffusion Coefficient in Silica Nanochannels
Molecules, 2021 The diffusion behavior of fluid water in nanochannels with hydroxylation of silica gel and silanization of different modified chain lengths was simulated by the equilibrium molecular dynamics method.
Gengbiao Chen, Zhiwen Liu
doaj +1 more source
Efficient hydroxylation of flavonoids by using whole-cell P450 sca-2 biocatalyst in Escherichia coli
Frontiers in Bioengineering and Biotechnology, 2023 The hydroxylation is an important way to generate the functionalized derivatives of flavonoids. However, the efficient hydroxylation of flavonoids by bacterial P450 enzymes is rarely reported.
Baodong Hu +24 more
doaj +1 more source
Bioresources and Bioprocessing, 2020 Steroids are the most widely marketed products by the pharmaceutical industry after antibiotics. Steroid hydroxylation is one of the most important functionalizations because their derivatives enable a higher biological activity compared to their less ...
Xiaodong Zhang +6 more
semanticscholar +1 more source
Hydroxylation Kinetics of Epoxidized Tung Oil Using Methanol as Nucleophilic Agent
International Journal of Technology, 2023 The synthesis of vegetable oil-based polyols has been carried out through the epoxidation-hydroxylation process. However, Tung oil has never been explored in the process, even though Tung oil has a high double bond.
Eni Budiyati +3 more
doaj +1 more source
Science, 2001 Hypoxia-inducible factor (HIF) is a transcriptional complex that plays a central role in the regulation of gene expression by oxygen. In oxygenated and iron replete cells, HIF-α subunits are rapidly destroyed by a mechanism that involves ubiquitylation ...
P. Jaakkola +12 more
semanticscholar +1 more source