Quantum Chemistry

Equations in the atomic orbital basis made easy

Quantum Chemistry / Lucas / July 11, 2025

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Lucas Lang @llangresearch.bsky.social 3 weeks

New preprint "Generalization of Bleaney's Theory": doi.org/10.26434/che...

In this work, we investigate inverse-temperature expansions of magnetic properties of paramagnetic systems in a very general setting.

#TheoChem #CompChem #NMR (1/2)
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Lucas Lang @llangresearch.bsky.social 6 months

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

Please share!

#PhDposition #CompChem
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Lucas Lang @llangresearch.bsky.social 6 months

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)
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Lucas Lang @llangresearch.bsky.social 8 months

I found this copy of Wybourne's "Spectroscopic Properties of Rare Earths" in the 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.
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Lucas Lang @llangresearch.bsky.social 8 months

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