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

Journal

INORGANICA CHIMICA ACTA
Volume 361, Issue 14-15, Pages 3820-3831

Publisher

ELSEVIER SCIENCE SA
DOI: 10.1016/j.ica.2008.03.076

Keywords

computational chemistry; ab initio; DFT; transition metals; molecular magnetism; EPR

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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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