ODMx: New Consistent Semiempirical Methods
We have introduced two new NDDO-based semiempirical quantum-chemical methods ODM2 and ODM3, which are more consistent …
Method Development
How Valid Is the NDDO Approximation?
We comprehensively analyzed the validity of the NDDO (neglect of diatomic differential overlap) approximation, which forms …
Benchmark of Semiempirical Methods
What is the best semiempirical method to use for your system? Find out in the most …
Details on OMx Methods
Details about theory and implementation of up-to-now most advanced semiempirical quantum-chemical methods are published.
Correcting Differences with Machine Learning
In our recent study, we propose using machine learning (ML) to correct differences in properties calculated …
Machine Learning of Semiempirical Parameters
We propose using machine learning (ML) for improving semiempirical Hamiltonian. Given sufficiently large training set ML …
The Unrestricted Local Properties
Did you know that the reactivity of alkyl radicals towards H-abstraction is related to their electron …