A novel integrated web-based system which can compute, visualise and store systematised key parameters of a reaction has been developed from open-source components. As a proof of concept, it has been used to rationalise and predict the regioselectivity of lithiation reactions as well as relative reactivity of substrates. Excellent agreement between the in silico analysis and experimental data was obtained. This journal is
Development of a web-based platform for studying lithiation reactions in silico / Kabeshov, M. A.; ͆liwinski, E.; Fitzpatrick, D. E.; Musio, B.; Newby, J. A.; Blaylock, W. D. W.; Ley, S. V.. - In: CHEMICAL COMMUNICATIONS. - ISSN 1359-7345. - 51:33(2015), pp. 7172-7175. [10.1039/c5cc00782h]
Development of a web-based platform for studying lithiation reactions in silico
Musio B.;
2015-01-01
Abstract
A novel integrated web-based system which can compute, visualise and store systematised key parameters of a reaction has been developed from open-source components. As a proof of concept, it has been used to rationalise and predict the regioselectivity of lithiation reactions as well as relative reactivity of substrates. Excellent agreement between the in silico analysis and experimental data was obtained. This journal isI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
