Noncovalent Interactions by the Quantum Monte Carlo Method: Strong Influence of Isotropic Jastrow Cutoff Radiie (ACS) Roman Fanta and Matúš Dubecký Abstract We present a paradigmatic example of a strong effect of Jastrow cutoff radii setup on the accuracy of noncovalent interaction energy differences within one-determinant Slater–Jastrow fixed-node diffusion Monte Carlo (1FNDMC) simulations using isotropic…
Topic: Optical properties of defected fluorographene. Abstract: It has been shown that structural defects, which arise during the synthesis of 2D materials, can significantly influence their electronic and optical properties. In this bachelor thesis we have investigated, with the help of density functional theory,the effect of 5 structural defects on the optical properties of fluorographene.…
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,…
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.
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…
