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Items for "Ab Initio Calculations"

Water Vibrational Bands as a Polarity Indicator in Ionic Liquids

With a combination of FTIR and ab initio calculations we studied the structure of water molecules confined in ionic liquids (ILs)...

Keywords: Ionic Liquids, Polarity, Infrared spectroscopy, Ab Initio Calculations

10/2006 | Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag