De novo prediction of the ground state structure of transition metal complexes using semiempirical and ab initio quantum mechanics. Coordination isomerism

2005 ◽  
Vol 58 (7) ◽  
pp. 575-585 ◽  
Author(s):  
Corneliu Buda ◽  
Alondra Flores ◽  
Thomas R. Cundari
Keyword(s):  
Quantum Mechanics ◽  
Transition Metal ◽  
Metal Complexes ◽  
Ab Initio ◽  
Transition Metal Complexes ◽  
Ground State ◽  
De Novo ◽  
Ground State Structure ◽  
State Structure

Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes

2003 ◽  
Vol 124 ◽  
pp. 429-441 ◽  
Author(s):  
David Balcells ◽  
Galí Drudis-Solé ◽  
Maria Besora ◽  
Nicole Dölker ◽  
Gregori Ujaque ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Transition Metal ◽  
Metal Complexes ◽  
Molecular Mechanics ◽  
Transition Metal Complexes ◽  
Critical Issues
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