scholarly journals Hybrid molecular mechanics: For effective crystal field method for modeling potential energy surfaces of transition metal complexes

2002 ◽  
Vol 88 (5) ◽  
pp. 588-605 ◽  
Author(s):  
M. B. Darhovskii ◽  
M. G. Razumov ◽  
I. V. Pletnev ◽  
A. L. Tchougréeff
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Metal Complexes ◽  
Molecular Mechanics ◽  
Crystal Field ◽  
Transition Metal Complexes ◽  
Potential Energy Surfaces ◽  
Field Method ◽  
Energy Surfaces

scholarly journals Spin‐Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces

2020 ◽  
Vol 26 (14) ◽  
pp. 3080-3089 ◽  
Author(s):  
Damiano Ricciarelli ◽  
Leonardo Belpassi ◽  
Jeremy N. Harvey ◽  
Paola Belanzoni
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

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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