Lucas Lang @llangresearch.bsky.social · 19/06/2026Now published in the Journal of Physical Chemistry A: doi.org/10.1021/acs.... @pubs.acs.orgdoi.orgGeneralization of Bleaney’s TheoryWe 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... 020
Lucas Lang @llangresearch.bsky.social · 19/03/2026New 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)doi.orgThe fine effects of high magnetic fields on hyperfine shiftsWe 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... 174
Lucas Lang @llangresearch.bsky.social · 17/02/2026New 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)doi.orgGeneralization of Bleaney's Theory | ChemRxivHere, 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 chemical shifts beyond the point-dipole approximation, ... 251
Lucas Lang @llangresearch.bsky.social · 18/09/2025I 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 #CompChemlangresearch.orgOpen PhD Fellowship in Quantum Chemistry at TU Berlin – Lang Research Group 0127
Lucas Lang @llangresearch.bsky.social · 05/09/2025Any 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) 122
Lucas Lang @llangresearch.bsky.social · 14/07/2025I 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. 030
Lucas Lang @llangresearch.bsky.social · 11/07/2025Ever 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 #CompChemlangresearch.orgEquations in the atomic orbital basis made easy – Lucas Lang Research 1113
Lucas Lang @llangresearch.bsky.social · 24/06/2025I 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 #QCpubs.acs.orgTreating Spin–Orbit Coupling and Spin–Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CISpin-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... 2172
Lucas Lang @llangresearch.bsky.social · 21/06/2025On 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! 061
Lucas Lang @llangresearch.bsky.social · 03/06/2025Did 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 #NMRdoi.orgTheory of Field-Dependent NMR Shifts in Paramagnetic MoleculesNMR 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... 061
