What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4217-y
Abstract: Micro-hydrated trimethylamine oxide (TMAO) has been investigated using a range-separated-hybrid functional including empirical dispersion correction. Electrophilic and nucleophilic sites on TMAO and water clusters have been identified using the molecular electrostatic potential (MESP). The nature… read more here.
Keywords: micro hydrated; water; tmao; hydrated complexes ... See more keywords
The influence of water molecules on the stability of mineral green pigments in Chinese ancient painting
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.136592
Abstract: Abstract The adsorption of water molecules on mineral green pigment (MGP) was investigated by using density-functional theory (DFT) calculations. The lowest-energy structures of mineral green pigment and hydrated complexes are identified, and the adsorption of… read more here.
Keywords: water; influence water; molecules stability; mineral green ... See more keywords