Ab Initio Prediction of Catalytic Elemental Metals for Black Phosphorus Synthesis from Investigations of Interactions among the Elemental Metals, Iodine, and Phosphorus Clusters

2020 ◽  
Vol 124 (20) ◽  
pp. 11050-11056 ◽  
Author(s):  
Atanu Samanta ◽  
Ilya Grinberg
Keyword(s):  
Ab Initio ◽  
Black Phosphorus ◽  
Ab Initio Prediction ◽  
Phosphorus Clusters

scholarly journals Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

2021 ◽  
Vol 125 (7) ◽  
pp. 4267-4276
Author(s):  
William Lafargue-Dit-Hauret ◽  
Camille Latouche ◽  
Stéphane Jobic
Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Host Lattice ◽  
Redox Potentials ◽  
Ab Initio Prediction

scholarly journals Ab-initio Prediction of Magnetoelectricity in Infinite-Layer CaFeO2and MgFeO2

2014 ◽  
Vol 83 (9) ◽  
pp. 094712 ◽  
Author(s):  
Kunihiko Yamauchi ◽  
Tamio Oguchi ◽  
Silvia Picozzi
Keyword(s):  
Ab Initio ◽  
Infinite Layer ◽  
Ab Initio Prediction
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