Topic: Fractional Charge Modeling in Atoms Abstract: The basic goal of this work is modeling of fractional charge and the associated study of the change in energy depending on the fractional charge and charge delocalization with using the DFT (B3LYP), DFT (PBE) and HF methods with the basis 6-31++G(d,p), on specific low-spin models 8 H,…
Giant Linear and Nonlinear Excitonic Responses in an Atomically Thin Indirect Semiconductor Nitrogen Phosphide (ACS) Miroslav Kolos, Luigi Cigarini, Rekha Verma, František Karlický, and Sitangshu Bhattacharya Abstract Large linear and nonlinear optical responses can be obtained from two-dimensional semiconductors with an indirect electronic gap. Here, we demonstrate exceptionally large exciton-driven responses such as the fundamental…
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…
The „Czech head – Česká hlava“ national award is a prestigious competition for Czech scientists. Our student Nikola attacked the linked award for juniors (Česká hlavička) and finally obtained excellent second place. Congratulations and wishes pleasure and success in future science!
We are pleased that our project proposal entitled „MXenes – Materials for Future-Generation Technology Applications“ was approved by the Czech Science Foundation.
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…
We are pleased to present our current research also through cover art in J. Chem. Theory Comput., a journal by American Chemical Society.
