A systematic analysis was conducted to explore the spin-state energetics of a series of 19
FeN4 complexes. The performance of a large number of multireference methods was …

We performed a combined density functional theory (DFT) and X-ray photoelectron
spectroscopy (XPS) study of noncovalently bonded hybrids of 3d metal phthalocyanines …

An ab initio procedure allowing the computation of the deformation of ferroelectric-based
materials under light is presented. This numerical scheme consists in structurally relaxing …

The present work reviews a series of recent first-principles studies devoted to the description
of the interaction of light and strain in ferroelectric and multiferroic materials. Specifically, the …

We performed systematic theoretical analysis of noncovalent interactions of free-base
phthalocyanine H 2 Pc and its 3d transition metal (II) complexes (MnPc, singlet and triplet …

The change of shape under illumination by visible light, called photostriction, is investigated
in the classical ferroelectrics barium titanate and lead titanate. By means of the Δ SCF …

Recent scanning tunneling microscopy experiments on electron transport through iron (II)
phthalocyanine (FePc) molecules adsorbed on the Au (111) surface have revealed that the …

Vanadium phthalocyanine (VPc) monolayers and multilayers were synthesized on Ag (111),
and the electronic and magnetic states of an unachieved VPc with a divalent state of V were …

The first-principles calculation of correlated materials within density functional theory
remains challenging, but the inclusion of a Hubbard-type effective on-site Coulomb term (U …

Magnetic molecules on ferromagnetic metallic substrates have been widely explored to
exploit the potential for molecular magnetic storage and spintronics applications. Recent …