On December 13, 2024, our PhD student Vladimír Kolesár successfully defended his dissertation on the topic “Investigating Inaccuracies of the Single-Determinant Fixed-Node Diffusion Monte Carlo Method in Non-Covalent Systems,” thus completing his doctoral studies. We warmly congratulate our fourth graduate and wish him great success in his future career!
The effect of mixed termination composition in Sc, Ti, and V-based MXenes Link here: https://doi.org/10.1039/D4CP01397B Abstract: In this study, we investigate the effect of mixed surface terminations (F, O, OH) on the properties of M2C MXenes (M = Sc, Ti, V). We explore how different compositions and patterns of terminal groups affect the stability and…
During the week of September 16-20, the Fall Meeting 2024 organized by the European Materials Research Society took place in Warsaw, Poland. Representing our group were the group leader František Karlický and PhD student Talha Kalsoom. At the symposium “Advanced Computational Methods for Materials Design,” Dr. Karlický gave the first talk titled “Optical and Excitonic…
Unveiling hidden dynamic correlations in CASSCF correlation energies by Hartree–Fock nodes Link here: https://doi.org/10.1063/5.0223733 Abstract: We have recently introduced an original method for sharply partitioning the correlation energy into dynamic and non-dynamic contributions. This method is based on the node of the Hartree–Fock (HF) Slater determinant and the stochastic projector fixed-node diffusion Monte Carlo (FNDMC)…
From September 2nd to 6th, 2024, our Nanostructure Physics Group Leader, Dr. František Karlický, attended the CMD-31 Conference (General Conference of the Condensed Matter Division) in Braga, Portugal. This five-day conference covered all aspects of condensed matter and materials physics, as well as interdisciplinary topics and the development of research infrastructure in Europe. The program…
On August 29, 2024, our PhD student Nilesh Kumar successfully defended his dissertation on the topic “Electronic and Optical Properties of Semiconducting MXenes,” thus completing his doctoral studies. We warmly congratulate our third graduate and wish him great success in his future scientific career!
Master’s student in the Teaching for High Schools program, Hana Honsejková, successfully defended her thesis on the topic “Explanation of the Probability of Electron Occurrence in High School” on August 21, 2024, under the supervision of Dr. Miroslav Kolos, thus successfully completing her Master’s degree. We extend our heartfelt congratulations to Hanka and wish her…
Strain-induced changes of electronic and optical properties of Zr-based MXenes Link here: https://doi.org/10.1063/5.0205991 Abstract: Zr-based MXenes recently attracted attention because of its experimental preparation showing temperature stability, mechanical strength, and promising energy, sensoric, and electrochemistry applications. However, necessary theoretical predictions at a precise/predictive level are complicated due to essential excitonic features and strong electron correlation…
Mn2C MXene Functionalized by Oxygen is a Semiconducting Antiferromagnet and Efficient Visible Light Absorber Link here: https://doi.org/10.1039/D4CP02264E Abstract: Manganese-based MXenes are promising two-dimensional materials due to the broad palette of their magnetic phases and the possibility of experimental preparation because the corresponding MAX phase was already prepared. Here, we systematically investigated geometrical conformers and spin…
