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Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives
- 1.0377373 - ÚOCHB 2013 RIV GB eng J - Journal Article
Rokob, Tibor András - Srnec, Martin - Rulíšek, Lubomír
Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.
Dalton Transactions. Roč. 41, č. 19 (2012), s. 5754-5768. ISSN 1477-9226. E-ISSN 1477-9234
Institutional research plan: CEZ:AV0Z40550506
Keywords : DFT methods * theoretical spectroscopy * bioinorganic chemistry * physico-chemical properties * QM/MM calculations * wave-function methods
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.806, year: 2012
In this invited perspective, recent progress in theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems is reviewed and further possible directions of the field outlined. It is emphasized that computational chemistry becomes to be an integral part of many studies dealing with metalloproteins and greatly assists in elucidating their reaction mechanisms.
Permanent Link: http://hdl.handle.net/11104/0209544
Number of the records: 1