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tkschramm.bsky.social
Tim Schramm
@tkschramm.bsky.social
62 followers 96 following 5 posts
Graduate Researcher in Computational Chemistry @grimmelab.bsky.social | M. Sc. @rwth.bsky.social and with M. Head-Gordon @ucberkeleyofficial.bsky.social
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Reposted by Tim Schramm
dpro.bsky.social
Demyan 🇺🇦 Prokopchuk ⌬ @dpro.bsky.social · 13d
Thanks so much to @bribarbu.bsky.social and @cenmag.bsky.social for highlighting our recent work! 😊

@tkschramm.bsky.social @unibonn.bsky.social
cenmag.bsky.social
C&EN (Chemical & Engineering News) @cenmag.bsky.social · 13d
Chemists finally know why palladium beats nickel at C–H activation

New study examines the precious metal’s ability to acidify bonds in alkanes. cen.acs.org/synthesis/c-... #chemsky 🧪
Chemists finally know why palladium beats nickel at C–H activation
New study examines the precious metal’s ability to acidify bonds in alkanes
cen.acs.org
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tkschramm.bsky.social
Tim Schramm @tkschramm.bsky.social · 28d
Exciting to see this experiment–theory synergy finally published in JACS! 🧪

Thanks to Lirong Lin and @dpro.bsky.social for the many Zoom discussions — always a pleasure working together to clarify such fundamental reactivity questions!
dpro.bsky.social
Demyan 🇺🇦 Prokopchuk ⌬ @dpro.bsky.social · 29d
Why is Pd often "better" at C-H activation than Ni? Just published in JACS, we show that Pd acidifies C(sp3)-H bonds 100,000 times more than Ni. Our DFT collab with @tkschramm.bsky.social and Andreas Hansen @unibonn.bsky.social was crucial to explain acid-base rxns!

pubs.acs.org/doi/10.1021/...
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tkschramm.bsky.social
Tim Schramm @tkschramm.bsky.social · Aug 7
Many thanks to my great collaborators from @dpro.bsky.social's lab! 🤝 I look forward to exploring more of the catalytic potential of the free ligand in the future - so stay tuned!
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tkschramm.bsky.social
Tim Schramm @tkschramm.bsky.social · Aug 7
Happy to share my first PhD contribution from the @grimmelab.bsky.social! 🎓 We explored the N-H bond thermochemistry of an amine-rich cyclopentadienyl ligand motif that shows no change in N-H bond acidity when coordinated to iron - surprising!
#compchem #PCET #catalysis #ORCA
doi.org/10.1021/acso...
Expanding the PCET Thermochemistry of CpN3: N–H Bond Strengths of Metal-Free CpN3 Molecules and the Influence of Fe(CO)3 Coordination
Amine rich cyclopentadienyl (CpN3) ligands are electronically distinct from classical Cp ligand architectures, as they exhibit fascinating proton-coupled electron transfer (PCET) chemistry under acidi...
doi.org
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tkschramm.bsky.social
Tim Schramm @tkschramm.bsky.social · Jan 3
Grateful to both Martin Head-Gordon and James Shee for their invaluable guidance, and to the Toste Group for yet another great collaboration!
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tkschramm.bsky.social
Tim Schramm @tkschramm.bsky.social · Jan 3
Just in time for 2025: Our new JACS paper, introducing "regioisomeric engineering" for stabilizing multi-electron organic flow batteries via charge and spin density redistribution as tracked by DFT! #compchem

Read more: doi.org/10.1021/jacs...
Regioisomeric Engineering for Multicharge and Spin Stabilization in Two-Electron Organic Catholytes
Developing multicharge and spin stabilization strategies is fundamental to enhancing the lifetime of functional organic materials, particularly for long-term energy storage in multiredox organic redox...
doi.org
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