B3LYP – Dral's Group

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Stable Chiral Dithia-Bridged Hetero[4]helicene Radical Cation

Pavlo Dral Jun 1, 2017 Tagged with B3LYP, Chem. Asian J., DFT, synergy between theory and experiment

A stable axially chiral radical cation of dithia-bridged hetero[4]helicene has been synthesized and analyzed using experimental …

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Machine Learning in Chemistry, Method Development, News, Semiempirical Methods

Correcting Differences with Machine Learning

Pavlo Dral Apr 13, 2015 Tagged with APT, B3LYP, G4MP2, JCTC, ML, PM7, QC

In our recent study, we propose using machine learning (ML) to correct differences in properties calculated …

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Machine Learning in Chemistry, News

Data Set with 134 Kilo Molecules

Pavlo Dral Nov 17, 2014 Tagged with B3LYP, database, DFT, G4, G4MP2, Sci. Data

If you need really huge data set to test your methods, then our data set with …

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