Matthias Kellner
@matthiaskellner.bsky.social
PhD student in @labcosmo.bsky.social
Read the associated publication: pubs.acs.org/doi/abs/10.1...
Many thanks to our collaborators at the Laboratory of Magnetic Resonance (LRM) at EPFL:
Jacob Brian Holmes, Ruben Rodriguez-Madrid, Florian Viscosi and Lyndon Emsley
Funding:
Swiss National Science Foundation, NCCR MARVEL, ERC Horizon
Many thanks to our collaborators at the Laboratory of Magnetic Resonance (LRM) at EPFL:
Jacob Brian Holmes, Ruben Rodriguez-Madrid, Florian Viscosi and Lyndon Emsley
Funding:
Swiss National Science Foundation, NCCR MARVEL, ERC Horizon
A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy
Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chem...
pubs.acs.org
August 25, 2025 at 8:53 AM
Read the associated publication: pubs.acs.org/doi/abs/10.1...
Many thanks to our collaborators at the Laboratory of Magnetic Resonance (LRM) at EPFL:
Jacob Brian Holmes, Ruben Rodriguez-Madrid, Florian Viscosi and Lyndon Emsley
Funding:
Swiss National Science Foundation, NCCR MARVEL, ERC Horizon
Many thanks to our collaborators at the Laboratory of Magnetic Resonance (LRM) at EPFL:
Jacob Brian Holmes, Ruben Rodriguez-Madrid, Florian Viscosi and Lyndon Emsley
Funding:
Swiss National Science Foundation, NCCR MARVEL, ERC Horizon
First, we generate a pool of candidate structures and then select the one whose calculated chemical shieldings best match the experimental measurements. Because shielding calculations quickly become the computational bottleneck, machine-learning (ML) models can substantially reduce the cost.
August 25, 2025 at 8:53 AM
First, we generate a pool of candidate structures and then select the one whose calculated chemical shieldings best match the experimental measurements. Because shielding calculations quickly become the computational bottleneck, machine-learning (ML) models can substantially reduce the cost.
Solid-state NMR spectroscopy is increasingly used for structure determination of organic solids. NMR-based structure determination differs from conventional diffraction methods:
August 25, 2025 at 8:53 AM
Solid-state NMR spectroscopy is increasingly used for structure determination of organic solids. NMR-based structure determination differs from conventional diffraction methods: