Title of article :
Some considerations on the proper use of computational tools in transition metal chemistry
Author/Authors :
Bencini، نويسنده , , Alessandro، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2008
Abstract :
The current understanding of transition metal chemistry is reviewed placing the attention at the applications and applicability of computational quantum chemistry to the calculation and prediction of spectroscopic properties of transition metal complexes and molecular magnets.
Keywords :
Computational chemistry , DFT , Transition metals , Ab initio , molecular magnetism , EPR
Journal title :
INORGANICA CHIMICA ACTA
Journal title :
INORGANICA CHIMICA ACTA