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A new theoretical model for hexagonal ice, Ih(d), from first principles investigations
(Zeitschrift fur Naturforschung. Section B: Journal of Chemical Sciences, 2020)
Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most ...
Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone
(The Journal of Physical Chemistry C, 2019)
Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] ...
DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments
(Journal of Innovative Materials in Extreme Conditions, 2023)
Crystalline TiO2 has many practical applications as a photocatalytic material. The structures and relative energies of eleven different modifications of bulk structures with TiO2 composition were theoretically investigated ...
Energy Landscape of Relaxation and Interaction of an Amino Acid, Glutamine (L), on Pristine and Au/Ag/Cu-Doped TiO2 Surfaces
(Nanomaterials, 2023)
Studying the interaction of inorganic systems with organic ones is a highly important avenue for finding new drugs and treatment methods. Tumor cells show an increased demand for amino acids due to their rapid proliferation; ...