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

Molecular mechanics for multiple spin states of transition metal complexes

2003 ◽  
pp. 3949 ◽  
Author(s):  
Robert J. Deeth ◽  
David L. Foulis ◽  
Benjamin J. Williams-Hubbard
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Molecular Mechanics ◽  
Transition Metal Complexes ◽  
Spin States

scholarly journals Quantum Mechanics Calculations, Basicity and Crystal Structure: The Route to Transition Metal Complexes of Azahelicenes

Molecules ◽  
2012 ◽  
Vol 17 (1) ◽  
pp. 463-479 ◽  
Author(s):  
Tullio Caronna ◽  
Franca Castiglione ◽  
Antonino Famulari ◽  
Francesca Fontana ◽  
Luciana Malpezzi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Mechanics ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes

Can Semiempirical Quantum Mechanics Be Used To Predict the Spin State of Transition Metal Complexes? An Application ofDe NovoPrediction

2002 ◽  
Vol 41 (1) ◽  
pp. 152-156 ◽  
Author(s):  
David M. Ball ◽  
Corneliu Buda ◽  
Aaron M. Gillespie ◽  
David P. White ◽  
Thomas R. Cundari
Keyword(s):  
Quantum Mechanics ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State
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