10th Users' Conference of IT4Innovations

Session

Users' Talks I

5 Nov 2026, 14:00

atrium (IT4Innovations)

66. Linear absorption of single-layer graphene deposited on quartz: density-functional tight binding for sensing applications

Prof. Thibault Derrien (FZU Institute of Physics)

05/11/2026, 14:00

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

User's talk

Fine-tuning of applications based on 2D materials requires advanced characterization of their optical and electronic properties in conditions that are compatible with industry standards. While studies can be realized in free-standing conditions or at low temperature, identifying the contribution of the substrate in ambient conditions of laser processing are in high demand. Moreover, currently...

12. Spin-lattice models in cubic symmetry - multiscale bridge in magnetic properties

Dominik Legut (IT4I)

05/11/2026, 14:20

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

User's talk

We present an approach based on the Néel model to build a classical spin-lattice Hamiltonian for cubic crystals capable of describing magnetic properties induced by the spin-orbit coupling like magnetocrystalline anisotropy and anisotropic magnetostriction, as well as exchange magnetostriction. Taking advantage of the analytical solutions of the Néel model, we derive theoretical expressions...

13. DFT computational viewpoint of the Alpha oxygen – a unique oxidation active site

Stepan Sklenak (J. Heyrovsky Institute of Physical Chemistry)

05/11/2026, 14:40

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

User's talk

The Alpha oxygen represents a highly reactive, extra-framework oxygen species stabilized within zeolite matrices via the low-temperature catalytic cleavage of either nitrous oxide or dioxygen. Characterized by an exceptionally high oxidation potential, this species is capable of mediating the direct, selective partial oxidation of methane to methanol under ambient conditions. Consequently, the...