Browsing by Subject "Reaction mechanisms"

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Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Ammonia and Ethanimine in Aquatic Carbon Dioxide Solutions

Gordiy, Igor; Steinbach, Lukas; Frank, Irmgard (Basel : MDPI, 2021)

The re-use of wastewater is an increasingly important subject. Most recently, several attempts were reported to convert wastewater in harmless or even valuable substances by the use of electrical current. Electrochemistry ...
Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Nucleobases

Frank, Irmgard; Nadimi, Ebrahim (Basel : MDPI, 2021)

Electrolysis is potentially a valuable tool for cleansing waste water. One might even hope that it is possible to synthesize valuable products in this way. The question is how the reaction conditions can be chosen to obtain ...

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