Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …

Monometallic Ni (II) and Co (II) complexes with large magnetic anisotropy are studied using
correlated wave function based ab initio calculations. Based on the effective Hamiltonian …

We investigate the emergence of long-range electron hopping mediated by cavity vacuum
fields in disordered quantum Hall systems. We show that the counter-rotating (antiresonant) …

The performance of the M06 family of exchange-correlation potentials for describing the
electronic structure and the Heisenberg magnetic coupling constant (J) is investigated using …

In this work, we demonstrate how to efficiently compute the one-and two-body reduced
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …

The magnetic interactions in organic diradicals, dinuclear inorganic complexes and ionic
solids are presented from a unified point of view. Effective Hamiltonian theory is revised to …

We explore theoretically how the coupling to cavity vacuum fields affects the electron
transport in quantum conductors due to the counter-rotating-wave terms of light-matter …

The accurate description of magnetic level energetics in oligonuclear exchange-coupled
transition-metal complexes remains a formidable challenge for quantum chemistry. The …