Molecular dynamics simulation study on the isomerization reaction in a solvent with slow structural relaxation
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2020.111056
Abstract: Abstract The trans–gauche isomerization reaction of model 1,2-dichloroethane in water and ethylene glycol)EG(was studied by molecular dynamics (MD) simulation. With low barrier height, the reaction in EG was slower than that in water, and their… read more here.
Keywords: slow structural; molecular dynamics; isomerization reaction; reaction ... See more keywords
Ab initio calculation for isomerization reaction kinetics of nitrobenzene isomers
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DOI: 10.1016/j.cplett.2018.11.038
Abstract: Abstract The potential energy surface (PES) of nitrobenzene isomers has been built by CCSD(T)/CBS methods. The geometries of isomers and transition states (TSs) are optimized at BHANDHLYP/6-311++G (d, p) level. Sixteen isomers and fifteen isomerization… read more here.
Keywords: calculation isomerization; isomerization reactions; isomerization reaction; initio calculation ... See more keywords
Overcoming the thermodynamic equilibrium of an isomerization reaction through oxidoreductive reactions for biotransformation
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DOI: 10.1038/s41467-019-09288-6
Abstract: Isomerases perform biotransformations without cofactors but often cause an undesirable mixture of substrate and product due to unfavorable thermodynamic equilibria. We demonstrate the feasibility of using an engineered yeast strain harboring oxidoreductase reactions to overcome… read more here.
Keywords: oxidoreductive reactions; equilibrium; biotransformation; isomerization reaction ... See more keywords
Effect of synthesis parameters on the crystallinity of EU-1 zeolite for the m-xylene isomerization reaction
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DOI: 10.1134/s107042721705024x
Abstract: The EU-1 zeolite with Si/Al = 25 was synthesized by hexamethonium bromide as a template. The effects of crystallization time, synthesis temperature, and the pH of the synthesis gel on the structure and crystallinity of… read more here.
Keywords: crystallinity zeolite; xylene; xylene isomerization; isomerization reaction ... See more keywords