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

Generalization of Bleaney’s Theory

We generalize and unify Bleaney’s theory and related inverse-temperature expansions of magnetic properties of paramagnetic species. Our approach is valid for different properties, including NMR chemic...

doi.org

Lucas Lang@llangresearch.bsky.social · 6mo ago

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)

New paper out in @chemicalscience.rsc.org: doi.org/10.1039/D5SC... Thanks to everyone involved, and in particular my colleagues at @cerm-cirmmp.bsky.social for the wonderful collaboration! (1/2)

The fine effects of high magnetic fields on hyperfine shifts

We report a comprehensive investigation of the magnetic field dependence of NMR hyperfine shifts in paramagnetic systems, a critical observable in the study of molecular magnetism. By combining high-f...

doi.org

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)

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

Treating Spin–Orbit Coupling and Spin–Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CI

Spin-adapted configuration state functions (CSFs) provide a compact many-electron basis for open-shell molecules. This basis is employed in one flavor of the recently introduced iterative configuratio...

pubs.acs.org

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

Theory of Field-Dependent NMR Shifts in Paramagnetic Molecules

NMR chemical shifts depend on the applied magnetic flux density, and this becomes more and more important as stronger and stronger magnetic fields are becoming available. Herein we develop a theory of...

doi.org