Otevíráme PhD pozici v projektu: ab initio interakce povrch-molekula
Odkaz pro detaily
Vladimír Kolesár a Matúš Dubecký publikovali článek v JCTC
Accuracy of Noncovalent Interactions Involving d-Elements by the 1-Determinant Fixed-Node Diffusion Monte Carlo Method with Effective Core Potentials (ACS) Vladimír Kolesár and Matúš Dubecký Abstract A critical assessment of effective core potential (ECP)-based single-determinant (SD) fixed-node diffusion quantum Monte Carlo (FNDMC) accuracy in prototypical noncovalent closed-shell systems involving d-elements is presented. Careful analysis of biases…
Porovnání FNDMC a GW publikováno v JCP
Benchmarking fundamental gap of Sc2C(OH)2 MXene by many-body methods (AIP) Matúš Dubecký, Stanislav Minárik, and František Karlický Abstract Sc2C(OH)2 is a prototypical non-magnetic member of MXenes, a promising transition-metal-based 2D materials family, with a direct band gap. We provide here benchmark of its fundamental gap ∆ obtained from many-body GW and fixed-node diffusion Monte Carlo…
Taoufik Skhraoui a František Karlický mají nový článek
Electronic nature transition and magnetism creation in vacancy defected Ti2CO2 MXene under biaxial strain: DFTB+U study. (ACS) Taoufik Sakhraoui, and František Karlický Abstract The structural, electronic, and magnetic properties of vacancy defect in Ti2CO2 MXene and the effect of strain have been investigated using the density functional tight-binding (DFTB) approach including spin-polarization with Hubbard onsite…
Nová publikace v PCCP
Electronic and Optical Properties of III-V Binary 2D Semiconductors: How to Achieve High Precision from Accurate Many-Body Methods (RSC) Miroslav Kolos, and František Karlický Abstract Seven hexagonal 2D materials consisting of elements of the IIIA and VA group (BN, BP, BA, AlN, GaN, GaP, and GaAs) were theoretically studied using first-principles methods. Simultaneous convergence in…
Nová publikace naší studentky Markéty Stachové
Adsorption of atomic and molecular monolayers on Pt-supported graphene (Elsevier) Markéta Stachová, Matúš Dubecký, and František Karlický Abstract Adsorption energies of monolayers of noble gases (Ar, Kr, Xe) and small molecules (N, O, CO, CH, CH, and CH) on graphene supported by Pt(111) surface were computed by DFT, corrected for temperature and zero-point effects, and,…
František Karlický a dva naši studenti prezentovali svůj výzkum na 2022 E-MRS Fall Meetingu
Název konference: The 2022 E-MRS Fall Meeting and Exhibit Data: 19-21 Září 2022 Místo konání: Warsaw, Poland Témata: František Karlický: Optical gaps and excitons in semiconducting MXenes predicted by many-body methods. Jiří Kalmár: Magnetism in monolayer Mn2CO2 MXene. Nikola Macháčová: Many-body modeling of 2D materials-based van der Waals heterostructures.
Barbora Vénosová a Michal Novotný prezentovali své výzkumy na CESTC
Název Konference: The 18th Central European Symposium on Theoretical Chemistry Data: 7-10 Září 2022 Místo Konání: Balatonszárszó, Maďarsko Témata: Barbora Vénosová: MXene quantum dots: Effect of surface/edge functionalization on their optical properties. Michal Novotný: Chemistry of Mxene terminal groups and their effect on layer cohesion.