Raphaël Robidas

All details in the preprint! doi.org/10.26434/chemr…

Automated and PREDICTIVE Chemical Reaction Modelling? Not even with AI? This is what I've been working on during my PhD. I can finally share this with you all! The results of 17 computational mechanistic studies flask.digital #chemistry #chemtwitter #compchem

Wondering which conformers of your molecule are most significant? Don't guess, get a definitive answer in mere minutes. The full, step-by-step guide can be found here: calcus.cloud/learn/conforma… #chemistry #compchem

The survey gathered 15 responses in total (let's not talk about p values), thanks to all who took it!

Finally, most respondents are heavy users of computational chemistry, with 33% using it daily and 27% focusing almost only on computational chemistry in their occupation.

The answers most commonly referred to learning as their biggest challenge (27%). Multiple respondents are facing challenges regarding the numerous parameters involved in computational chemistry, their effects and how to use them properly.

I asked practitioners of computational chemistry what their single biggest challenge is, here are their responses #compchem #chemistry #chemtwitter

#compchem people, what is your biggest challenge in computational chemistry? Take a few minutes to answer the question here: survey.calcus.cloud/index.php/7353… I will post the agglomerated, anonymized results here once there are enough responses! #chemistry #chemtwitter

A new practical lesson on the potential energy surface and how to use it in the context of computational chemistry: calcus.cloud/learn/potentia… Learn and try it out for yourself on CalcUS Cloud! #chemtwitter #chemistry #compchem

New exciting NMR database with over 9 million spectra freely available online. odanchem.org