Ab initio molecular dynamics investigation of Cs adsorption on Mo(001): Beyond a single monolayer coverage. (Elsevier) Halima Said, Michal Novotný, Ivan Černušák, and Tomáš Bučko Abstract Ab initio molecular dynamics simulations have been conducted to investigate the properties of cesiated surface Mo(001) at the typical operating temperature of the negative hydrogen ion sources (423 K).…
Lattice dynamics in the conformational environment of multilayered hexagonal boron nitride (h-BN) conveys to peculiar infrared optical responses. (RSC) Luigi Cigarini, Michal Novotny and Frantisek Karlicky Abstract Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques…
Fragmentation of natural orbital occupation numbers‐based diagnostic of differential multireference character in complexes with hydrogen bonds (Wiley) Martin Šulka, Matúš Dubecký Abstract We explore the possible route to approximate natural orbital occupation numbers‐based diagnostic of differential multireference character of noncovalent energy differences by techniques based on many‐body expansion. It turns out that two‐body fragmentation of…
V souvislosti s nedávným vyhlášením národní ceny Česká hlava se rádi podělíme o radostnou zprávu, že v přidružené soutěži Česká hlavička je v kategorii Universum „Člověk a exaktní vědy“ na vynikajícím druhém místě naše Nikola Macháčová. Naší vice-hlavičce blahopřejeme a přejeme další radost a úspěchy ve vědě!
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…
