(Graph Presented) Virtual pH paper: A parameter-free method estimates the acidity of a liquid via ab initio molecular dynamics (AIMD). The idea, inspired by experiments, utilizes the concept of virtual pH paper. A series of colorimetric indicators (Hammet bases) are studied in the liquid of interest in their protonated form, using AIMD (see figure). © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
Computing the acidity of liquids via ab initio molecular dynamics / Christian, Simon; Ciccotti, Giovanni; Michael L., Klein. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - 8:14(2007), pp. 2072-2076. [10.1002/cphc.200700250]
Computing the acidity of liquids via ab initio molecular dynamics
CICCOTTI, Giovanni;
2007
Abstract
(Graph Presented) Virtual pH paper: A parameter-free method estimates the acidity of a liquid via ab initio molecular dynamics (AIMD). The idea, inspired by experiments, utilizes the concept of virtual pH paper. A series of colorimetric indicators (Hammet bases) are studied in the liquid of interest in their protonated form, using AIMD (see figure). © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.File allegati a questo prodotto
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