There is an excellent editorial in the journal Langmuir
Writing Theory and Modeling Papers for Langmuir: The Good, the Bad, and the Ugly
Han Zuilhof, Shu-Hong Yu, David S. Sholl
The article is written in the context of a specific journal, that has a focus on surface and colloid chemistry, and predominantly experimental papers and readers.
The article is structured around the five questions below, that should actually be asked about any theory or computational paper.
Who is the intended audience?
Specifically, will the paper have an influence on the experimental community?
Are approximations and limitations clearly described?
What physical insight is gained?
Where does theory touch reality?
Specifically, how does the work relate to experiment? Does it suggest new experiments to test the theory?
How can calculations be made reproducible?
This is helpful advice and good for anyone to reflect on. On the other hand, this is so basic that the need for such an editorial reflects how bad science, and particularly computational modelling, has gotten. It is just too easy to download some software, run it for some complex chemical system that is fashionable, produce some pretty graphs, and write a paper....
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produce some pretty graphs, and write a paper..... This is for " A Fistful of Dollars and A Few Dollars more" to increase metrics. JIF and h index should be " Gone with the wind".
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