Nilesh Kumar presented his work at conference Graphene Week 2023
Conference name: Graphene Week 2023Dates: 4–8 September 2023Place: Gothenburg, SwedenTopic: Oxygen-terminated Ti3C2 MXene as an excitonic insulator
Roman Fanta, Ph.D. student supervised by Matúš Dubecký, defended his dissertation thesis, Congratulations!!!
Topic: Fixed-node diffusion Monte Carlo for noncovalent interactions. Abstract: The omnipresence of noncovalent interactions in numerous physical, chemical, and biological phenomena necessitates accurate modeling of such interactions, which is not an easy task due to their complex quantum mechanical properties and the intricate interplay between different interaction types. The fixed-node diffusion Monte Carlo (FNDMC) many-body…
Roman Fanta and Matúš Dubecký published new paper
Toward automated screening of band gap sensitivity in 2D materials (IOP) Roman Fanta, and Matúš Dubecký Abstract Computational materials science relies on simple, yet efficient, measures and indicators of the modeled materials’ properties. Ideally, the desired properties should be linked to such scalar quantities that can be obtained in polynomial time and efficiently integrated within…
Miroslav Kolos presented his work at conference Graphene 2023
Conference name: Graphene 2023 Dates: 27 – 30 June 2023 Place: Manchester, Great Britain Topic: Route to control precision in accurate many-body methods in the predictions of electronic and optical properties of 2D materials.
Taoufik Sakhraoui presented his work at EMRS spring meeting
Conference name: European Materials Research Society 2023 Spring Meeting Dates: 29 May – 2 June 2023 Place: Strasbourg, France Topic: DFTB study on mixed functionalized MXene
Karolína Tkáčova and Jiří Kalmár defended their master theses, congratulation!
Karolína’s Thesis Topic: The effect of surface terminations on the properties and reactivity of 2D transitional metal carbides Abstract: Vanadium carbides (V2CTx) are relatively poorly explored 2D materials. Due to the promising properties of vanadium in Mxenes, we performed calculations of cohesion energies, BDE (bond dissociation energy), dissociation energy, work function, band structure and charge…