Some considerations on the proper use of computational tools in transition metal chemistry

被引：62
|
作者：
Bencini, Alessandro [1 ]
机构：
[1] Univ Florence, Dipartimento Chim, Florence, Italy
来源：
INORGANICA CHIMICA ACTA | 2008年 / 361卷 / 14-15期
关键词：
computational chemistry; ab initio; DFT; transition metals; molecular magnetism; EPR;
D O I：
10.1016/j.ica.2008.03.076
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
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. (C) 2008 Elsevier B.V. All rights reserved.
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页码：3820 / 3831
页数：12
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