Details on OMx Methods
Details about theory and implementation of up-to-now most advanced semiempirical quantum-chemical methods are published.
Highlight about Δ-ML Approach Most Viewed in 2015
A highlight by Jan Jensen about the Δ-ML approach proposed by us [1] was the most …
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New Script for Translating Wikipedia Links
Wikipedia is treasure trove of free knowledge shared by volunteers. While English Wikipedia is the most …
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 …
National Wealth and High-Quality Research
In a response to my previous post “Geography of High-Quality Science” Rasmus Persson has raised an …
Geography of High-Quality Science
Nature publishing group introduced Nature Index at the end of 2014. This index is essentially a …
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 …