Journal article
Current trends in the computational modelling of polyoxometalates
Theoretical chemistry accounts, Vol.128(4-6), pp.393-404
03/01/2011
DOI: 10.1007/s00214-010-0820-9
Abstract
Computational chemistry applied to the study of polyoxometalates has achieved its maturity in the last years. During two decades, important advances have been made using theoretical tools in the comprehension and interpretation of many relevant issues. In the present mini-review, we want to stress that different techniques have been incorporated to the routine of computation: from the very first Hartree-Fock LCAO-SCF calculation on the decavanadate anion, followed by numerous density functional theory-based studies on increasingly complex systems, also applying correlated ab initio techniques for magnetism and, more recently, using molecular dynamics to analyse properties in liquid media, the information provided by computational chemistry gets more and more relevant.
Details
- Title: Subtitle
- Current trends in the computational modelling of polyoxometalates
- Creators
- Xavier Lopez - Universidad Rovira i VirgiliPere Miro - Institut Català d'Investigació QuímicaJorge J. Carbo - Universidad Rovira i VirgiliAntonio Rodriguez-Fortea - Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Tarragona 43007, SpainCarles Bo - Institut Català d'Investigació QuímicaJosep M. Poblet - Universidad Rovira i Virgili
- Resource Type
- Journal article
- Publication Details
- Theoretical chemistry accounts, Vol.128(4-6), pp.393-404
- Publisher
- Springer Nature
- DOI
- 10.1007/s00214-010-0820-9
- ISSN
- 1432-881X
- eISSN
- 1432-2234
- Number of pages
- 12
- Grant note
- CTQ2008-06549-C02-01/BQU; CTQ2008-06549-C02-02/BQU; CSD2006-0003 / MICINN of Spain; Ministry of Science and Innovation, Spain (MICINN); Spanish Government 2005SGR00715; 2009SGR-00462; XRQTC; 2009FIC00026 / Generalitat de Catalunya RYC-2005-002572; RYC-2008-02493 / Ramon y Cajal program; Spanish Government ICIQ Foundation; Foundation CELLEX
- Language
- English
- Date published
- 03/01/2011
- Academic Unit
- Chemistry
- Record Identifier
- 9984618637702771
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