Benchmark of Semiempirical Methods
What is the best semiempirical method to use for your system? Find out in the most …
Tag: SQC
Details on OMx Methods
Details about theory and implementation of up-to-now most advanced semiempirical quantum-chemical methods are published.
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 …