Machine Learning of Semiempirical Parameters
We propose using machine learning (ML) for improving semiempirical Hamiltonian. Given sufficiently large training set ML …
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New 1D Coordination Polymers
In our study we reported synthesis, and experimental and theoretical characterization of new one-dimensional coordination polymers. …
Data Set with 134 Kilo Molecules
If you need really huge data set to test your methods, then our data set with …
The Unrestricted Local Properties
Did you know that the reactivity of alkyl radicals towards H-abstraction is related to their electron …