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Kabeshov MA, Sliwiński É, Fitzpatrick DE, et al. Development of a web-based platform for studying lithiation reactions in silico. Chem Commun (Camb). 2015;51(33):7172-5doi: 10.1039/c5cc00782h.
Kabeshov, M. A., Sliwiński, �. �., Fitzpatrick, D. E., Musio, B., Newby, J. A., Blaylock, W. D., & Ley, S. V. (2015). Development of a web-based platform for studying lithiation reactions in silico. Chemical communications (Cambridge, England), 51(33), 7172-5. https://doi.org/10.1039/c5cc00782h
Kabeshov, Mikhail A, et al. "Development of a web-based platform for studying lithiation reactions in silico." Chemical communications (Cambridge, England) vol. 51,33 (2015): 7172-5. doi: https://doi.org/10.1039/c5cc00782h
Kabeshov MA, Sliwiński É, Fitzpatrick DE, Musio B, Newby JA, Blaylock WD, Ley SV. Development of a web-based platform for studying lithiation reactions in silico. Chem Commun (Camb). 2015 Apr 28;51(33):7172-5. doi: 10.1039/c5cc00782h. PMID: 25811168.
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Chem Commun (Camb). 2015 Apr 28;51(33):7172-5. doi: 10.1039/c5cc00782h.

Development of a web-based platform for studying lithiation reactions in silico.

Chemical communications (Cambridge, England)

Mikhail A Kabeshov, Éric Sliwiński, Daniel E Fitzpatrick, Biagia Musio, James A Newby, Wayne D W Blaylock, Steven V Ley

Affiliations

  1. Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. [email protected].

PMID: 25811168 DOI: 10.1039/c5cc00782h

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.

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