95 citations · 273 across the 6 of their papers we have counts for
6 papers
Configuration-averaged 4f orbitals in ab initio calculations of low-lying crystal field levels in lanthanide(III) complexes
Willem Van den Heuvel, Simone Calvello, Alessandro Soncini
A successful and commonly used ab initio method for the calculation of crystal field levels and magnetic anisotropy of lanthanide complexes consists of spin-adapted state-averaged…
Dirac cones in the spectrum of bond-decorated graphenes
Willem Van den Heuvel, Alessandro Soncini
We present a two-band model based on periodic Hückel theory, which is capable of predicting the existence and position of Dirac cones in the first Brillouin zone of an infinite cla…
Complete spectrum of the infinite- Hubbard ring using group theory
Alessandro Soncini, Willem Van den Heuvel
We present a full analytical solution of the multiconfigurational strongly-correlated mixed-valence problem corresponding to the -Hubbard ring filled with electrons, and i…
Paramagnetic NMR chemical shift in a spin state subject to zero-field splitting
Alessandro Soncini, Willem Van den Heuvel
We derive a general formula for the paramagnetic NMR nuclear shielding tensor of an open-shell molecule in a pure spin state, subject to a zero-field splitting (ZFS). Our findings…
NMR chemical shift as analytical derivative of the Helmholtz free energy
Willem Van den Heuvel, Alessandro Soncini
We present a theory for the temperature-dependent nuclear magnetic shielding tensor of molecules with arbitrary electronic structure. The theory is a generalization of Ramsey's the…
Theory of NMR chemical shift in an electronic state with arbitrary degeneracy
Willem Van den Heuvel, Alessandro Soncini
We present a theory of nuclear magnetic resonance (NMR) shielding tensors for electronic states with arbitrary degeneracy. The shieldings are here expressed in terms of generalized…