I have an open PhD position. The exact topic is negotiable and can range from implementing new quantum-chemical methods in @orca-qc-official.bsky.social to computational studies of open-shell molecules.
🔗 Details: www.langresearch.org/open-phd-fel...

Please share!

#PhDposition #CompChem

Any experts here on the theory of Fermi contact NMR shifts in lanthanide complexes? Most of the work on this topic can be traced back to Golding and Halton (1972). They assume that the hyperfine Hamiltonian can be expressed as A 𝗜⋅𝗦.
(1/2)

I found this copy of Wybourne's "Spectroscopic Properties of Rare Earths" in the @tuberlin.bsky.social library. I think it has aged very well for a book from 1965, and is full of interesting insights. Highly recommended for anyone interested in the electronic structure of lanthanide compounds.

Ever wondered why quantum-chemical equations look different in the atomic orbital (AO) basis? I just published a blog post explaining why — and how to easily derive them: www.langresearch.org?p=174

#QuantumChemistry #CompChem

I am excited to share our latest work on the implementation of magnetic properties for large active space selected CI wavefunctions in @orca-qc-official.bsky.social. Try it out in the new ORCA 6.1!

🔗: pubs.acs.org/doi/10.1021/...

#ORCA #CompChem #QC

On my way to #WATOC2025. I am excited about meeting old friends and learning new things!

I will present my poster about field-dependent NMR shifts in paramagnetic molecules on Tuesday evening (number 612). Looking forward to discuss this topic with you!

Did you know that NMR chemical shifts vary with the field strength of the spectrometer? We have developed a comprehensive theory explaining this phenomenon in paramagnetic molecules, now available online in JCTC @acs.org
🔗 Link: doi.org/10.1021/acs....

#QuantumChemistry #NMR