Stability of single-atom Pt-alloyed cu clusters supported on γ-Al2O3: A DFT study of size and oxidizing environment effects Odkaz zde: https://doi.org/10.1016/j.commatsci.2025.114346 Abstrakt: Single-Cluster Catalysts (SCCs) have garnered significant interest due to their high atom economy, stability, activity, and selectivity in various chemical reactions. In this work, density functional theory (DFT) calculations and ab initio molecular…
Effects of surface functionalization and size of MXene-based quantum dots on their optical properties: the exciton confinement matters Odkaz zde: https://doi.org/10.1039/D5NR03127C Abstrakt: In this study, we explore the influence of surface functionalization and quantum dot size on the electronic and optical properties of MXene quantum dots (MXQDs) using time-dependent density functional theory. Our findings demonstrate…
Why Nondynamic Correlation Matters for ππ Stacking? Lessons from the Benzene Dimer Odkaz zde: https://doi.org/10.1021/acs.jpclett.5c02576 Abstrakt: Two leading methods for benchmarking ππ interactions are fixed-node diffusion Monte Carlo (DMC) and coupled cluster with singles, doubles, and perturbative triples [CCSD(T)]. The parallel-displaced benzene dimer (BZPD) is a key model for assessing the performance of theoretical approaches in describing…
Dne 1. 10. 2025 přednesl vedoucí naší skupiny František Karlický svou habilitační přednášku na téma “Modeling of electronic and optical properties of two-dimensional materials” před Vědeckou radou PřF UPOL, na základě čehož bylo schváleno jeho jmenování docentem pro obor aplikovaná fyzika. Františku, ze srdce Ti všichni gratulujeme k tomuto významnému milníku a těšíme se na…
Unveiling the magnetic behavior of C₃N₄ 2D material by defect creation, defect passivation, and transition metal adsorption Odkaz zde: https://doi.org/10.1007/s10853-025-11399-z Abstrakt: Using the density functional tight binding method (DFTB) and the GFN1-xTB (geometries, frequencies, and noncovalent interactions tight binding) Hamiltonian, we have investigated the structural, electronic, and magnetic properties of vacancy defects, hydrogen- and oxygen-passivated…
Ve dnech 15.–18. září 2025 se ve Varšavě konalo prestižní EMRS Fall Meeting. 🎤 František Karlický přednesl přednášku „Optical and excitonic properties in 2D materials and their van der Waals heterostructures using hybrid TD-DFT“.🎤 Jiří Kalmár přednesl přednášku „Unveiling the Magnetic and Optical Landscapes of Novel MXenes: An Ab Initio Approach“.🎤 Miroslav Kolos vystoupil s…
Ve dnech 8.–11. září 2025 se ve Staré Lesné ve Vysokých Tatrách konalo prestižní 20th Central European Symposium on Theoretical Chemistry. 🎤 Barbora Vénosová přednesla přednášku „Small dots, Big effects: How size and functional groups affect the electronic and optical properties of MXene Quantum Dots“.📌 Matúš Dubecký prezentoval poster „From Fermion Sign Structure to Static…
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer Odkaz zde: https://doi.org/10.1063/5.0272974 Abstrakt: Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Furthermore, its excellent scalability with system complexity and near-perfect…
Náš kolega Masoud Shahrokhi reprezentoval náš tým na prestižní konferenci Psi-K 2025, která se konala ve švýcarské Lausanne ve dnech 25.–28. srpna 2025. 🎤 Masoud představil svou práci s názvem: „Transition-Metal Single Atoms Anchored on N- and P-Doped Triphenylene-Graphdiyne as High-Efficiency Electrocatalysts for Water Splitting and Oxygen Reduction“ v sekci Catalysis, Electrochemistry, Surfaces, and Interfaces.…
