Dynamic and Nondynamic Electron Correlation Energy Decomposition Based on the Node of the Hartree–Fock Slater Determinant (ACS) Martin Šulka, Katarína Šulková, Petr Jurečka, and 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…
In the Česká hlavička competition, Šimon achieved an excellent 2nd place in the UNIVERSUM category “Human and Exact Sciences.” His work on “Electronic and Optical Properties of Mo-based Semiconductor MXenes” received recognition from the expert jury and opened doors for his future academic career. Congratulations to Šimon on his astounding success, and we wish him…
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
