229 citations · 880 across the 29 of their papers we have counts for
21 papers · 1 filter
The magnetic properties of the iron phthalocyanine molecule grafted to the TiC MXene layer
Aleksei Koshevarnikov, Tomi Ketolainen, Jacek A. Majewski
The magnetic tetrapyrrole molecules (such as porphyrins and phthalocyanines) with an active transition metal atom in their centre are currently intensively studied as prosperous po…
Energetics, electronic states, and magnetism of iron phthalocyanine on pristine and defected graphene layers
Aleksei Koshevarnikov, Jacek A. Majewski
Transition metal phthalocyanines (TMPc's) are under intense scrutiny in the field of spintronics, as they may be promising storage devices. The simplicity and cheapness of such mol…
Electronic structure and magneto-optical properties of silicon-nitrogen-vacancy complexes in diamond
Marcin Roland Zemła, Kamil Czelej, Paulina Kamińska +2
The silicon-vacancy (SiV) and nitrogen-vacancy (NV) centers in diamond are commonly regarded as prototypical defects for solid-state quantum information processing. Here we show th…
Morphology, ordering, stability, and electronic structure of carbon-doped hexagonal boron nitride
Agnieszka Jamróz, Jacek A. Majewski
We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding…
Assessment of approaches for dispersive forces employing graphone as a case study
Magdalena Birowska, Maciej Marchwiany, Claudia Draxl +1
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density f…
Ab initio studies of carbon dioxide affinity to carbon compounds and minerals
Mateusz Wlazło, Alexandra Siklitskaya, Jacek A. Majewski
We have performed quantum chemical computational studies to determine carbon dioxide affinity to carbon compounds and minerals, which could be present in shales. These studies shed…