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Dral's Group AI-enhanced computational chemistry | LOOKING FOR POSTDOCS WITH DIFFERENT EXPERTISE (QM AND ML METHOD DEVELOPMENT, SOLID-STATE MEHOD DEVELOPMENT, APPLICATIONS AND MORE)

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Tag: DFT

News

The Effect of the Heteroatom in Organic Acceptors with Acridophosphine Scaffold

Pavlo Dral Jun 23, 2017 Tagged with ab initio, Chem. Eur. J., DFT, fluorescence, IR spectra, synergy between theory and experiment, UV/Vis spectra

A series of the substituted two-electron acceptors with a dicyanomethylene-bridged acridophosphine scaffold has been prepared and …

The Effect of the Heteroatom in Organic Acceptors with Acridophosphine Scaffold Read more →

News

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 …

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

News

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

Pavlo Dral May 24, 2017 Tagged with ab initio, ChemPlusChem, DFT, synergy between theory and experiment

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

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

News, Semiempirical Methods

OMx Methods Score Well in Set from SAMPL5 Challenge

Pavlo Dral Jan 6, 2017 Tagged with DFT, OMx, QM/MM, SAMPL5, SQC

OMx methods have once again been shown to give as accurate results as DFT methods, but …

OMx Methods Score Well in Set from SAMPL5 Challenge Read more →

News

Pyridyl N-Heterotriangulenes for Photovoltaics

Pavlo Dral Aug 29, 2016 Tagged with DFT, DSSC, Heterotriangulenes, RSC Advances

Erlangen colleagues synthesized a series of N-heterotriangulenes, which can be used for dye-sensitized solar cells and …

Pyridyl N-Heterotriangulenes for Photovoltaics Read more →

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 …

Data Set with 134 Kilo Molecules Read more →

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