Ab initio predictions for the reaction mechanism and orbital topological properties of the formation of Neptunimine, Plutonimine, and its side products
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04424-2
Abstract: Exploring the different mechanisms involved in the application of actinide is necessary to obtain a more comprehensive understanding of actinide science. In this study, the mechanisms of gas-phase Np and Pu atoms dissociating NH 3… read more here.
Keywords: neptunimine plutonimine; reaction; initio predictions; reaction mechanism ... See more keywords
Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design
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DOI: 10.1021/acs.jpcc.7b09444
Abstract: Density functional theory calculations are used herein to explore the hexagonal (HX) NiAs-like polymorphs of Zr(B,C,N) and compare them with the corresponding Zr(B,C,N) Hagg-like face-centered-cubic rocksalt (B1) phases. Although all predicted compounds are mechanically stable… read more here.
Keywords: polymorphs coherent; predictions hexagonal; interface design; coherent interface ... See more keywords