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Characteristics of selenate in aqueous solution – An ab initio QMCF-MD study

✍ Scribed by Sakwarathorn, Theerathad; Pongstabodee, Sangobtip; Vchirawongkwin, Viwat; Canaval, Lorenz R.; Tirler, Andreas O.; Hofer, Thomas S.

Book ID
122299899
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
884 KB
Volume
595-596
Category
Article
ISSN
0009-2614

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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