Browsing by Subject "Ab initio molecular dynamics"

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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 ...
Ammonia, water, and hydrogen: Can nuclear motion be described classically?

Frank, Irmgard; Genuit, Stefanie; Matz, Florian; Oschinski, Hedda (Chichester : John Wiley and Sons Ltd, 2020)

The hypothesis that nuclear motion can be described classically has been tested for several critical systems. We investigate the inversion of ammonia and the heat capacities of water and hydrogen. We use conventional ab ...

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