How water affects mercury–halogen interaction in the atmosphere
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4212-3
Abstract: The solvation of mercury and halogens ions in water is essential for studying the reaction kinetics of various mercury depletion reactions in the atmosphere. Here, we use two approaches. The first one is the implementation… read more here.
Keywords: water; ion pairs; water complexes; ion ... See more keywords
Density functional theory, spectroscopic and hydrogen bonding analysis of fenoxycarb–water complexes
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.127201
Abstract: Abstract The spectroscopic properties of Fenoxycarb (FC) and its water complexes were studied by adopting experimental and computational methods. The optimized geometrical parameters obtained from computational methods were compared with experimental studies. Density functional theory… read more here.
Keywords: density functional; analysis; water complexes; functional theory ... See more keywords