Návrh grantového projektu u Grantové agentury ČR byl přijat
Jsme potěšeni, že náš návrh projektu s názvem „MXeny – materiály pro technologické aplikace budoucí generace“ byl schválen Grantovou agenturou ČR.
Jsme potěšeni, že náš návrh projektu s názvem „MXeny – materiály pro technologické aplikace budoucí generace“ byl schválen Grantovou agenturou ČR.
Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods (AIP) Matúš Dubecký, František Karlický, Stanislav Minárik, and Lubos Mitas Abstract Fluorographene (FG) is a promising graphene-derived material with a large bandgap. Currently existing predictions of its fundamental gap (Δf) and optical gap (Δopt) significantly vary when compared with experiment. We provide…
Náš nedávný výzkum rádi uvádíme také prostředictvím obálky časopisu J. Chem. Theory Comput., vydávaného americkou chemickou společností.
Theoretical study of adsorption on iron sulfides towards nanoparticles modeling (RSC) Miroslav Kolos, Daniel Tunega, and František Karlický Abstract Surface modification of zero-valent iron (nZVI) nanoparticles, which are frequently used in the removal of chlorinated hydrocarbons from contaminated groundwater, can increase their surface stability without significant loss of reactivity. Sulfidation is a process, during which…
Optical Gaps and Excitonic Properties of 2D Materials by Hybrid TD-DFT: Evidences for Monolayers and Prospects for vdW Heterostructures (ACS) Tomi Ketolainen, Nikola Macháčová, and František Karlický Abstract The optical properties of two-dimensional (2D) materials are accurately described by many-body methods including specifically pronounced electron-electron and electron-hole effects. Such methods are, however, computationally demanding and…
Benchmarking lattice energy of a model 1D molecular HF crystal (Springer) Roman Fanta; Vladimír Kolesár; Ján Šimunek; Matúš Dubecký Abstract State-of-the-art benchmark lattice energies of 1D hydrogen fluoride model crystal are presented. Many-body expanded coupled-cluster CCSD(T) extrapolated to the complete basis set, and thermodynamic limit results in −7.5±0.1 kcal/mol per molecule. One-determinant fixed-node diffusion Monte…
Fractional Charge by Fixed-Node Diffusion Monte Carlo Method (APS) Matej Ditte; Matúš Dubecký Abstract Fixed-node diffusion Monte Carlo (FNDMC) method is a stochastic quantum many-body approach that has a great potential in electronic structure theory. We examine how FNDMC total energy E(N) satisfies exact constraints, linearity and derivative discontinuity, versus fractional electron number N, if…