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Chemical Modelling
- 1.0453427 - ÚCHP 2016 RIV GB eng M - Monography Chapter
Baranov, A. - Ponec, Robert - Kohout, M.
Chemical Bonding in Solids: Recovering Chemical Concepts in the Realm of Infinite Periodic Structures.
Chemical Modelling. Vol. 12. Cambridge: Royal Society Chemistry, 2016 - (Joswig, J.; Springborg, M.), s. 53-83. ISBN 978-1-78262-115-7
Institutional support: RVO:67985858
Keywords : chemical bonding in solids * bond indices in solids * DAFH analysis in solids
Subject RIV: CF - Physical ; Theoretical Chemistry
Modern solid state chemistry is inconceivable without theoretical treatment of solids thanks to the availability of efficient and accurate computational methods.
Since long time they were developed mainly by physicist’s community and are deeply rooted in the formalism of reciprocal space, whereas connections to many familiar chemical concepts like bond orders, valences or multicenter bonding are not easy to establish. This chapter reports an overview of the recent developments in the field of the chemical bonding analysis of solids within quantum chemical topology approach. Presented are the consistent description of the formalism, its application to a simple analytical model of solid, which shed light on many findings, revealed by the bonding analysis of computation results, as well as a brief overview of the successful applications of the presented approach.
Permanent Link: http://hdl.handle.net/11104/0254284
Number of the records: 1