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  • Posted on 31 December, 2021
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GitHub - pnnl/isicle In silico chemical library engine sp.infoOverviewInstallationGetting StartedCiting IsicleDisclaimerISiCLE,or the in silico chemical library engine,is a pipeline for high-accuracy chemical property calculation.ISiCLE takes an InChI or SMILESstring as input,generates an initial 3D conformation,and subsequently optimizes this initial structure through molecular dynamics simulations and quantum chemistry optimizations.Finally,ISiCLE simulates desired properties (e.g.collision cross section,NMR chemical shifts) for each conformer yielded during molecular dynamics simulations to produce a singleSee more on githubTransferability of CO2 Force Fields for Prediction of

Apr 19,2018·We present a systematic and comprehensive investigation of available CO2 force fields for their predictions of adsorption properties in 156 geometrically diverse zeolite structures.The comparison reveals that a large discrepancy in the predicted properties,by more than 2 orders of magnitude,may exist.Especially,variation predicted by different force fields appears to be more pronounced

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