How Valid Is the NDDO Approximation?
We comprehensively analyzed the validity of the NDDO (neglect of diatomic differential overlap) approximation, which forms …
Nonadiabatic Dynamics with Deep Learning
We demonstrate that deep learning can be used to perform pure machine learning nonadiabatic excited-state dynamics …
Machine Learning Accelerates Excited-State Dynamics
Machine learning paves the way for massive simulations of nonadiabatic excited-state molecular dynamics.
Self-Correcting Machine Learning and Structure-Based Sampling
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 →
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 …
The Effect of the Heteroatom in Organic Acceptors with Acridophosphine Scaffold Read more →
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 …
Stable Chiral Dithia-Bridged Hetero[4]helicene Radical Cation Read more →
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 …
Synergy Between Theory and Experiment: Stability of Pyridyl N-Heterotriangulene Ions Read more →
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 …
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 …
Benchmark of Semiempirical Methods
What is the best semiempirical method to use for your system? Find out in the most …