Tag: DFT

A series of the substituted two-electron acceptors with a dicyanomethylene-bridged acridophosphine scaffold has been prepared and compared with the nitrogen-containing counterpart using various spectroscopic, electrochemical and theoretical methods.

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

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The stability of odd- vs even-electron ions derived from pyridine-substituted N-heterotriangulenes has been investigated by both experiment and theory.

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OMx methods have once again been shown to give as accurate results as DFT methods, but substantially faster.  The OM2 method has outperformed other semi-empirical methods and has essentially the same accuracy as BLYP for the distribution coefficient part of …

OMx Methods Score Well in Set from SAMPL5 Challenge Read More »

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Erlangen colleagues synthesized a series of N-heterotriangulenes, which can be used for dye-sensitized solar cells and potentially for fluorescent pH sensors.

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If you need really huge data set to test your methods, then our data set with 133,885 species is one of the best choices. You can download it in figshare.

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