Structure-based sampling and self-correcting machine learning is used for precise representation of molecular potential energy surfaces …
Self-Correcting Machine Learning and Structure-Based Sampling Read more →
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 →
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 →
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 →
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 →
Erlangen colleagues synthesized a series of N-heterotriangulenes, which can be used for dye-sensitized solar cells and …
What is the best semiempirical method to use for your system? Find out in the most …
Details about theory and implementation of up-to-now most advanced semiempirical quantum-chemical methods are published.
A highlight by Jan Jensen about the Δ-ML approach proposed by us [1] was the most …
Highlight about Δ-ML Approach Most Viewed in 2015 Read more →
In our recent study, we propose using machine learning (ML) to correct differences in properties calculated …