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 viewed highlight in Computational Chemistry Highlights in 2015. This marks a pleasant ending of the last-year research on improving accuracy of computationally less demanding …
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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 known and has the largest number of articles, you may find information in more than 200 different languages. Obviously some topics are covered better …
Correcting Differences with Machine Learning
In our recent study, we propose using machine learning (ML) to correct differences in properties calculated at two quantum chemical (QC) methods with different accuracy. In the Δ-ML approach ML model is trained on differences between some property calculated at …
Machine Learning of Semiempirical Parameters
We propose using machine learning (ML) for improving semiempirical Hamiltonian. Given sufficiently large training set ML can be used to correct parameters of semiempirical quantum chemical (SQC) method individually for any target molecule. Such automatic parametrization technique (APT) stands in …
National Wealth and High-Quality Research
In a response to my previous post “Geography of High-Quality Science” Rasmus Persson has raised an interesting question: to what extent does or does not national GDP correlate with the “research output”? Here I try to answer it and analyze …
Geography of High-Quality Science
Nature publishing group introduced Nature Index at the end of 2014. This index is essentially a collection of author affiliations mentioned in the research papers published in 68 selected high-quality journals. Nature index can be used (and respective tools are …
New 1D Coordination Polymers
In our study we reported synthesis, and experimental and theoretical characterization of new one-dimensional coordination polymers. Research article “Multiply Bonded Metal(II) Acetate (Rhodium, Ruthenium, and Molybdenum) Complexes with the trans-1,2-Bis(N-methylimidazol-2-yl)ethylene Ligand” (DOI: 10.1021/ic501435a) was published on November 13th in the …
Data Set with 134 Kilo Molecules
If you need really huge data set to test your methods, then our data set with 133,885 species is one of the best choices. You can download it in figshare.
The Unrestricted Local Properties
Did you know that the reactivity of alkyl radicals towards H-abstraction is related to their electron accepting properties? And that alkyl cations are much more reactive than alkyl radicals for the same reason? The same tool that clearly visualizes these …