Matúš Dubecký published a new paper!

All posts, PublicationsBy Marie Musiolkova 16. 7. 2026

From Wave Function Sign Structure to Static Correlation Link here: https://doi.org/10.1021/acs.jctc.6c00954 Abstract: We define a variational nodal partition of correlation energy, Ecor = Esym + Estat, relative to a mean-field baseline and its single-determinant (SD) node. Estat is the component associated with replacing the exact node with the SD one, isolating Fermionic sign-structure correlation. The complement contains dynamic and strong nodeless correlation.…

Rachana Yogi and František Karlický represented our team at the conference Graphene 2026!

All posts, ConferencesBy Marie Musiolkova 8. 7. 2026

Our team had a great time at Graphene2026 in Barcelona (June 30 – July 3), one of Europe’s leading conferences dedicated to graphene and 2D materials. Our group leader František Karlický delivered a talk entitled “Stacking-Dependent Interlayer Excitons in BP/CrSe2 van der Waals Heterostructure.” Our colleague Rachana Yogi presented her poster “First-principles investigations of zigzag…

Taoufik Sakhraoui and František Karlický published a new paper!

All posts, PublicationsBy Marie Musiolkova 11. 6. 2026

DFTB Coupled with the NEGF Study of the Structural, Electronic, and Transport Properties of the Goldene 2D Material Link here: https://doi.org/10.1021/acs.jpcc.6c01685 Abstract: We report the structural, electronic, and transport properties of the goldene two-dimensional (2D) material using the density functional tight-binding (DFTB) method. Electronic transport calculations were conducted in conjunction with the nonequilibrium Green’s functions…

Group Mini Conference 2026

All posts, ConferencesBy Marie Musiolkova 10. 6. 2026

On June 9, 2026, the Nanostructure Physics Group organized its annual Mini Conference at the Department of Physics, University of Ostrava. The program featured nine presentations delivered by group members, covering a broad range of topics including two-dimensional materials, excitonic effects, quantum chemistry, photocatalysis, and scientific software development. We were pleased to welcome our guest…

Barbora Vénosová and František Karlický represented our team at the EuroMXene Congress 2026!

All posts, ConferencesBy Marie Musiolkova 9. 6. 2026

Our colleagues Barbora Vénosová and František Karlický participated in the EuroMXene Congress 2026 held at Trinity College Dublin from June 3–5, 2026. František delivered a talk entitled “Excitonic Landscape and Quasi-Type-I Nature in Moiré Supercells of Ti-based MXene/MoS₂ van der Waals Heterostructures”, while Barbora presented her poster “Tunable Electronic and Optical Properties of MXene Quantum…

Invitation to the Group Mini Conference

All posts, ConferencesBy Marie Musiolkova 9. 6. 2026

New Publication by our colleague Masoud Shahrokhi!

All posts, PublicationsBy Marie Musiolkova 3. 6. 2026

Multifunctional Single-Atom Catalysts on N- and P-Doped Triphenylene-Graphdiyne for Water Splitting and Oxygen Reduction Link here: https://doi.org/10.1021/acsaem.6c01386 Abstract: Single-atom catalysts (SACs) supported on 2D carbon materials are promising platforms for efficient and multifunctional electrocatalysis. Here, dispersion-corrected density functional theory (DFT) calculations were performed to investigate the HER, OER, and ORR activities of transition- and post-transition-metal…

Barbora Vénosová represented our team at the conference Quantum Dots 2026!

All posts, ConferencesBy Marie Musiolkova 2. 6. 2026

Our colleague Barbora Vénosová participated in Quantum Dots 2026, held on May 17–22, 2026, in Busan, South Korea. The conference is one of the leading international forums dedicated to quantum dots and their applications. Barbora presented a poster entitled: “Tunable Electronic and Optical Properties of MXene Quantum Dots Controlled by Quantum Confinement and Surface Chemistry”…

Jiří Kalmár and Ahmed Abdellattife represented our team at the Young Researchers’ Meeting 2026!

All posts, ConferencesBy Marie Musiolkova 20. 5. 2026

Our colleagues Jiří Kalmár and Ahmed Abdellattife represented our group at the Young Researchers’ Meeting (YRM 2026) held in Zaragoza, Spain. Jiří Kalmár gave a presentation entitled “Beyond Commensurate Approximations: Quasi-Type-I Excitons in Ti-based MXene/MoS2 Heterostructures”, while Ahmed Abdellattife presented his work “Revisiting the Ground State of V2CX2 (X = F, OH)”. YRM 2026, organized…