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First Principles Study of Topochemical Effects and Electronic Structure Relationships between ANCl and A2N2Se (A = Zr, Ce) Assimilated to Pseudo-Binaries: {AN}Cl and {A2N2}Se
 
 

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Journal: Computation, 2018
Volume: 6
Number: 63

Article: Unravelling the Potential of Density Functional Theory through Integrated Computational Environments: Recent Applications of the Vienna Ab Initio Simulation Package in the MedeA® Software
Authors: by Volker Eyert, Mikael Christensen, Walter Wolf, David Reith, Alexander Mavromaras, Clive Freeman and Erich Wimmer
Link: https://www.mdpi.com/2079-3197/6/4/63

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