Paper Bao-Xin Xue, Mario Barbatti*, Pavlo O. Dral*, Machine Learning for Absorption Cross Sections, J. Phys. Chem. A 2020, 124, 7199–7210. DOI: 10.1021/acs.jpca.0c05310.Preprint on ChemRxiv, DOI: 10.26434/chemrxiv.12594191. Short overview of the method in a form of LiveSlides: In brief ML-NEA can boost the calculation speed and increase …
Diazapentacene derivatives were synthesized and investigated for their potential application in organic field-effect transistors, with one derivative showing a rare n-type behavior. The blog post written by Wudi Yang and Shuang Zhang and edited by Pavlo Dral. Organic field-effect transistors …
Theory was instrumental in rationalizing complex photophysical phenomena experimentally observed for a series of spiro-bridged heterotriangulenes in solution and their aggregates.
New alternative to “magic blue” — a standard oxidant in organic chemistry — has been prepared and its properties were rationalized computationally.
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.
A stable axially chiral radical cation of dithia-bridged hetero[4]helicene has been synthesized and analyzed using experimental and theoretical methods.
The stability of odd- vs even-electron ions derived from pyridine-substituted N-heterotriangulenes has been investigated by both experiment and theory.
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 »
Erlangen colleagues synthesized a series of N-heterotriangulenes, which can be used for dye-sensitized solar cells and potentially for fluorescent pH sensors.
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.