Jan-Niklas (Nik) Boyn
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jnboyn.bsky.social
Jan-Niklas (Nik) Boyn
@jnboyn.bsky.social
67 followers 110 following 2 posts
Computational and Theoretical Chemist. Assistant Professor @ UMN.
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jnboyn.bsky.social
Jan-Niklas (Nik) Boyn @jnboyn.bsky.social · May 12
Check out the first paper from the Boyn group, now out in JCTC!
We investigate the response of various XC functionals to strong correlation in a hybrid DFT-1RDMFT framework and benchmark their performance, contrasting it with traditional unrestricted KS-DFT.
#compchem

pubs.acs.org/doi/10.1021/...
Benchmarking and Contrasting Exchange–Correlation Functional Differences in Response to Static Correlation in Unrestricted Kohn–Sham and a Hybrid 1-Electron Reduced Density Matrix Functional Theory
A hybrid Kohn–Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at mean-fiel...
pubs.acs.org
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jnboyn.bsky.social
Jan-Niklas (Nik) Boyn @jnboyn.bsky.social · Jan 2
Excited to have been able to contribute to this! Check out this new preprint on Aryne synthesis spearheaded by the Robert’s group for which we did some computational modeling!
cortnieroberts.bsky.social Courtney Roberts @cortnieroberts.bsky.social · Jan 1
New year, new arynes! Our goal was to provide easy access to our favorite synthon, getting rid of the barrier to its widespread adoption. Now you can make an aryne precursor in one pot from a carboxylic acid ($1.55/g) then derivatize it using SNAr. Bonus: just use blue light or heat to activate!
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