Materials design with MLatom for ammonia separation and storage
We used our MLatom package to develop a machine learning approach for designing materials based on mixed metal halides to facilitate ammonia separation and storage.
Tag: DFT
Machine Learning for Absorption Cross Sections
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 …
Investigation of Application Potential of Diazapentacene Derivatives in Organic Field-Effect Transistors
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 Untangles Fascinating Properties of Spiro-Compounds
Theory was instrumental in rationalizing complex photophysical phenomena experimentally observed for a series of spiro-bridged heterotriangulenes in solution and their aggregates.
Stable Triphenylamine Radical Cation
New alternative to “magic blue” — a standard oxidant in organic chemistry — has been prepared and its properties were rationalized computationally.
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.
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.
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.
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 …
OMx Methods Score Well in Set from SAMPL5 Challenge Read more »
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.