Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results

2013 ◽  
Vol 87 (21) ◽  
Author(s):  
Laurids Schimka ◽  
René Gaudoin ◽  
Jiří Klimeš ◽  
Martijn Marsman ◽  
Georg Kresse
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Random Phase Approximation ◽  
Density Functional ◽  
Alkaline Earth ◽  
Random Phase ◽  
Phase Approximation ◽  
Functional Theory ◽  
Lattice Constants ◽  
Cohesive Energies

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.

Sign in / Sign up

Export Citation Format

Share Document