Hyperfine interactions have been widely used in material science, organic chemistry, and
structural biology as a sensitive probe to local chemical environments. However, traditional …

In order to take advantage of the strong correlation between geometric changes and
electronic properties, better understanding of the structure and properties of perovskites …

The magnetic ground state and the hyperfine coupling parameters of some first-row
transition metal (TM) atoms (Ti, Cr, Mn, Fe, Co, and Ni) adsorbed on ultrathin insulating …

Individual nuclear spin states can have very long lifetimes and could be useful as qubits.
Progress in this direction was achieved on MgO/Ag (001) via detection of the hyperfine …

We investigate hyperfine interaction (HFI) using density-functional theory for several open-
shell planar sp 2-carbon nanostructures displaying π magnetism. Our prototype structures …

We study the strength of the electron-phonon interaction on Fe single adatoms on MgO/Ag
(100) based on many-body ab initio spin collinear calculations. In particular, we analyze the …

First-principles calculation has become one of the most reliable approaches in predicting
structural, electronic, and magnetic properties for material applications. Alloys in Heusler …

The pace of materials development can be significantly increased by computational models
that accurately capture the characteristics of experimental materials. While advances in …

Groundbreaking advances in quantum technologies have recently been achieved through
the use of innovative scanning tunneling microscopy techniques that demonstrate nuclear …

The following PhD thesis contains a collection of published papers and draft manuscripts
that explore the variable behaviour of AA10 lytic polysaccharide monooxygenase (LPMO) …