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 1 month

Now published in the Journal of Physical Chemistry A: doi.org/10.1021/acs....

doi.org/10.1021/acs....
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Lucas Lang @llangresearch.bsky.social 4 months

New paper out in : doi.org/10.1039/D5SC...

Thanks to everyone involved, and in particular my colleagues at doi.org/10.1039/D5SC... for the wonderful collaboration!

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Lucas Lang @llangresearch.bsky.social 5 months

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 10 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 11 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.
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