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An ab initio study of the structure and energetics of the bisulfite ion in the gas phase and in aqueous solution

✍ Scribed by Mark A. Vincent; Ian J. Palmer; Ian H. Hillier


Book ID
114142191
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
816 KB
Volume
394
Category
Article
ISSN
0166-1280

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## Abstract A simulation of phosphate in aqueous solution was carried out employing the new QMCF MD approach which offers the possibility to investigate composite systems with the accuracy of a QMMM method but without the time consuming creation of solute–solvent potential functions. The data of th