Dataset For "A Qm-Camd Approach To Solvent Design For Optimal Reaction Rates"

Research datakeyboard_double_arrow_right Dataset 19 May 2016Publisher:ZenodoFunded by:UKRI | Molecular Systems Enginee..., UKRI | The molecular frontier: e...

Authors: Struebing, Heiko; Obermeier, Stephan; Siougkrou, Eirini; Adjiman, Claire S.; Galindo, Amparo;

doi: 10.5281/zenodo.51697

Dataset For "A Qm-Camd Approach To Solvent Design For Optimal Reaction Rates"

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Abstract

Dataset accompanying "A QM-CAMD approach to solvent design for optimal reaction rates". All Gaussian09 files for Step 2 of the proposed QM-CAMD algorithm Sample GAMS file for Step 4 Excel spreadsheet containing a summary of results for all 3 case studies

Related Organizations

Imperial College London
United Kingdom

Keywords

MINLP, Kinetics, Computer-Aided Molecular Design, Solvent design, Phase equilibrium

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	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average