scholarly journals In2O3 Doped with Hydrogen: Electronic Structure and Optical Properties from the Pseudopotential Self-Interaction Corrected Density Functional Theory and the Random Phase Approximation

2016 ◽  
Vol 120 (7) ◽  
pp. 4007-4015 ◽  
Author(s):  
Juan J. Meléndez ◽  
Małgorzata Wierzbowska
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Random Phase Approximation ◽  
Density Functional ◽  
Random Phase ◽  
Phase Approximation ◽  
Functional Theory

scholarly journals Investigation of the rhodium-catalyzed hydroboration of NHC-boranes: the role of alkene coordination and the origin of enantioselectivity

2019 ◽  
Vol 48 (47) ◽  
pp. 17605-17611
Author(s):  
Paola Nava ◽  
Momar Toure ◽  
Amel Abdou Mohamed ◽  
Jean-Luc Parrain ◽  
Olivier Chuzel
Keyword(s):  
Density Functional Theory ◽  
Random Phase Approximation ◽  
Density Functional ◽  
Random Phase ◽  
Approximation Methods ◽  
Phase Approximation ◽  
Functional Theory

The mechanism of the intramolecular enantioselective rhodium(i)-catalyzed hydroboration of NHC-boranes is investigated by experiments and calculations, using Density Functional Theory and Random Phase Approximation methods.

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