Jeremy Scher
@scherfire.bsky.social
Materials Chemist at LLNL | Comp Chem🖥🧪 | Game Design🎲🎮 | Video Essays💡🎞 | Scifi/Fantasy/Horror 👽👻
Reposted by Jeremy Scher
Reposted by Jeremy Scher
Reposted by Jeremy Scher
#compchem New group preprint: "Velocity Jumps for Molecular Dynamics".
arxiv.org/abs/2412.15073
Fantastic work by N. Gouraud @lct-umr7616.bsky.social @qubit-pharma.bsky.social .
arxiv.org/abs/2412.15073
Fantastic work by N. Gouraud @lct-umr7616.bsky.social @qubit-pharma.bsky.social .
December 20, 2024 at 5:34 AM
#compchem New group preprint: "Velocity Jumps for Molecular Dynamics".
arxiv.org/abs/2412.15073
Fantastic work by N. Gouraud @lct-umr7616.bsky.social @qubit-pharma.bsky.social .
arxiv.org/abs/2412.15073
Fantastic work by N. Gouraud @lct-umr7616.bsky.social @qubit-pharma.bsky.social .
Reposted by Jeremy Scher
#compchem Good read: The Dynamic Diversity and Invariance of Ab Initio Water #compchemsky pubs.acs.org/doi/10.1021/...
The Dynamic Diversity and Invariance of Ab Initio Water
Comprehending water dynamics is crucial in various fields, such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab initio molecular dynamics (AIMD) accurately...
pubs.acs.org
November 21, 2024 at 6:46 AM
#compchem Good read: The Dynamic Diversity and Invariance of Ab Initio Water #compchemsky pubs.acs.org/doi/10.1021/...
Reposted by Jeremy Scher
#compchem Good read: Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective #compchemsky pubs.acs.org/doi/10.1021/...
Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective
Empirical parametrization underpins many scientific methodologies including certain quantum-chemistry protocols [e.g., density functional theory (DFT), machine-learning (ML) models]. In some cases, th...
pubs.acs.org
November 21, 2024 at 6:47 AM
#compchem Good read: Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective #compchemsky pubs.acs.org/doi/10.1021/...
I found this tool very helpful for expanding my network in a targeted way- hope others find it useful too!
For all the new #ChemSky people, this is potentially useful (with caveats that big accounts don't always mean *good to follow* of course, but the tool has an alternative option there...).
November 18, 2024 at 3:53 PM
I found this tool very helpful for expanding my network in a targeted way- hope others find it useful too!
Reposted by Jeremy Scher
A starter pack on the molecular theoretical quantum world.
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
November 16, 2024 at 10:13 PM
A starter pack on the molecular theoretical quantum world.
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
#compchem #molphys #theochem 🧪
go.bsky.app/UGFPoE2
Reposted by Jeremy Scher
I found this starter pack for #compchem useful: go.bsky.app/Qc4frbt Thanks @marwinsegler.bsky.social !
November 15, 2024 at 4:15 AM
I found this starter pack for #compchem useful: go.bsky.app/Qc4frbt Thanks @marwinsegler.bsky.social !