Tag: DFT

The Effect of the Heteroatom in Organic Acceptors with Acridophosphine Scaffold

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

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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Synergy Between Theory and Experiment: Stability of Pyridyl N-Heterotriangulene Ions

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 Score Well in Set from SAMPL5 Challenge

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

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Pyridyl N-Heterotriangulenes for Photovoltaics

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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Data Set with 134 Kilo Molecules

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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