Piyush
@catastropiyush.bsky.social
November 23, 2025 at 2:27 AM
November 23, 2025 at 2:19 AM
Would love to attend the next one!
July 5, 2025 at 3:16 AM
Would love to attend the next one!
Reposted by Piyush
Take a look at Julius Kleine-Büning's work (from @grimmelab.bsky.social) work on ML-based corrections. IIRC, this massively improves the chemical shifts of 1H spectra. The software should be available online. pubs.acs.org/doi/abs/10.1...
Computation of CCSD(T)-Quality NMR Chemical Shifts via Δ-Machine Learning from DFT
NMR spectroscopy undoubtedly plays a central role in determining molecular structures across different chemical disciplines, and the accurate computational prediction of NMR parameters is highly desir...
pubs.acs.org
January 8, 2025 at 8:16 AM
Take a look at Julius Kleine-Büning's work (from @grimmelab.bsky.social) work on ML-based corrections. IIRC, this massively improves the chemical shifts of 1H spectra. The software should be available online. pubs.acs.org/doi/abs/10.1...
Reposted by Piyush
I realized that a #compchem DFT best-practice article was lacking in the literature, so I invited @grimmelab.bsky.social @dermewes.bsky.social @markusbursch.bsky.social and co-workers to write the article below. It was and remains super popular and well received. Great work! (9/22)
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. Most of these quantum-chemical calculatio...
onlinelibrary.wiley.com
April 5, 2025 at 10:30 AM
I realized that a #compchem DFT best-practice article was lacking in the literature, so I invited @grimmelab.bsky.social @dermewes.bsky.social @markusbursch.bsky.social and co-workers to write the article below. It was and remains super popular and well received. Great work! (9/22)