A DFT study on ZrO2 surface in the process of ethanol to 1,3-butadiene: A comprehensive mechanism elucidation
Sign Up to like & getrecommendations! Published in 2018 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2018.07.115
Abstract: Abstract In this work, we performed periodic Density Functional Theory calculations to explore reaction pathways of ethanol to 1,3-butadiene on ZrO2 surface. The overall energy barrier and reaction energy were explored for aldol condensation mechanism… read more here.
Keywords: mechanism; zro2 surface; surface; process ... See more keywords
Structural Characterization of the Early Events in the Nucleation-Condensation Mechanism in a Protein Folding Process.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b01540
Abstract: The nucleation-condensation mechanism represents a major paradigm to understand the folding process of many small globular proteins. Although substantial evidence has been acquired for this mechanism, it has remained very challenging to characterize the initial… read more here.
Keywords: folding process; mechanism; folding nucleus; condensation mechanism ... See more keywords