Modeling size and edge functionalization of MXene-based quantum dots and their effect on electronic and magnetic properties (ACS) Barbora Vénosová a František Karlický: Abstract In the last six years, the synthesis of MXene-based quantum dots (MXQDs) has gained widespread attention. Due to the quantum confinement effect, it is possible to significantly improve their properties compared…
Dynamic and Nondynamic Electron Correlation Energy Decomposition Based on the Node of the Hartree–Fock Slater Determinant (ACS) Martin Šulka, Katarína Šulková, Petr Jurečka a Matúš Dubecký: Abstract Distinguishing between dynamic and nondynamic electron correlation energy is a fundamental concept in quantum chemistry. It can be challenging to make a clear distinction between the two types…
V soutěži Česká hlavička, která si klade za cíl podporovat mladé nadané studenty v oblasti technických a přírodovědných oborů, se Šimon umístil na druhém místě v kategorii UNIVERSUM „Člověk a exaktní vědy“. Jeho práce zaměřená na „Elektronické a optické vlastnosti polovodičových MXenů na bázi molybden“ získala uznání odborné poroty a otevřela mu dveře pro budoucí…
Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride (wiley) Michal Novotný, Matúš Dubecký and František Karlický Abstract Materials that exhibit both strong covalent and weak van der Waals interactions pose a considerable challenge to many computational methods, such as DFT. This makes assessing the accuracy of calculated properties, such as exfoliation…
Conference name: IEEE 13th International Conference Nanomaterials: Applications & PropertiesDates: 10–15 September 2023Place: Bratislava, Slovakia Presenting: František KarlickýTopic: Semiconducting MXenes: What We Can Learn About Excitons, Electronic, and Optical Properties From Many-Body Methods Presenting: Barbora VénosováTopic: Modelling Ti2CO2 QDs: Influence of Edge Functionalization and Size on Their Properties Presenting: Jiří KalmárTopic: Study of the Magnetic…
Conference name: Graphene Week 2023Dates: 4–8 September 2023Place: Gothenburg, SwedenTopic: Oxygen-terminated Ti3C2 MXene as an excitonic insulator
