Matúš Dubecký opublikoval ve spolupráci se zahraničními kolegy nový článek!

Unveiling hidden dynamic correlations in CASSCF correlation energies by Hartree–Fock nodes Odkaz zde: https://doi.org/10.1063/5.0223733 Abstrakt: 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)…

Jiří Kalmár a František Karlický opublikovali nový článek!

Strain-induced changes of electronic and optical properties of Zr-based MXenes Odkaz zde: https://doi.org/10.1063/5.0205991 Abstrakt: 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…

Jiří Kalmár a František Karlický opublikovali nový článek!

Mn2C MXene Functionalized by Oxygen is a Semiconducting Antiferromagnet and Efficient Visible Light Absorber Odkaz zde: https://doi.org/10.1039/D4CP02264E Abstrakt: 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…

Barbora Vénosová a František Karlický opublikovali nový článek!

MXene’s Surface Functionalization Patterns and Their Impacts on Magnetism Odkaz zde: https://doi.org/10.1039/D4CP01319K Abstrakt: Two-dimensional transition metal carbides and nitrides (MXenes) are a perspective group of materials with a broad palette of applications. Surface terminations are a product of the MXene preparation, and post-processing can also lead to partial coverage. Despite applicability and fundamental properties being…