Basis set error estimation for DFT calculations of electronic g-tensors for transition metal complexes

2014 ◽  
Vol 35 (25) ◽  
pp. 1809-1814 ◽  
Author(s):  
Morten N. Pedersen ◽  
Erik D. Hedegård ◽  
Jacob Kongsted
Keyword(s):  
Transition Metal ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Error Estimation ◽  
Transition Metal Complexes ◽  
Basis Set

scholarly journals Predicted structure and selectivity of 3d transition metal complexes with glutamic N,N-bis(carboxymethyl) acid

2021 ◽  
Vol 45 (39) ◽  
pp. 18366-18378
Author(s):  
Fatima Mechachti ◽  
Salima Lakehal ◽  
Aicha Lakehal ◽  
Christophe Morell ◽  
Lynda Merzoud ◽  
...  
Keyword(s):  
Transition Metal ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Transition Metal Complexes

Structure and selectivity of 3d transition metal complexes with glutamic N,N-bis(carboxymethyl) acid are analyzed and predicted from DFT calculations.

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