Electronic structure and energy decomposition of binuclear transition metal complexes containing β-diketiminate and imido ligands: spin state and metal’s nature effects

2018 ◽  
Vol 29 (5) ◽  
pp. 1307-1320 ◽  
Author(s):  
Abdallah Zaiter ◽  
Bachir Zouchoune
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Energy Decomposition

scholarly journals Predicting electronic structure properties of transition metal complexes with neural networks

2017 ◽  
Vol 8 (7) ◽  
pp. 5137-5152 ◽  
Author(s):  
Jon Paul Janet ◽  
Heather J. Kulik
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Electronic Structure ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Structure Properties

Our neural network predicts spin-state ordering of transition metal complexes to near-chemical accuracy with respect to DFT reference.

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