New Publication by our colleague Masoud Shahrokhi!

First-principles discovery of stable, anisotropic, semiconducting Sb2X2O (X = S, Se) and Janus Sb2SSeO nanosheets for optoelectronics and photocatalysis Link here: https://doi.org/10.1016/j.mtener.2025.102172 Abstract: In this work, we conduct a comprehensive first-principles investigation into the design and discovery of novel antimony oxychalcogenide monolayers Sb2X2O (X = S, Se) and Janus Sb2SSeO, examining their structural stability, elastic, electronic, optoelectronic,…

New Publication Co-Authored by Masoud Shahrokhi!

Machine learning-assisted first-principles study of structural, electronic, optical, thermal, and mechanical properties of novel s-triazine-based organic framework monolayers Link here: https://doi.org/10.1016/j.carbon.2025.121092 Abstract: Nanoporous carbon-nitride covalent organic frameworks (CN-COFs) represent an emerging class of nanomaterials with tunable architectures and scalable synthesis routes. Recent advances introduced four novel CN-COFs nanosheets, featuring hybrid benzene/s-triazine cores. Using these advances…

Nilesh Kumar, Miroslav Kolos and František Karlický published a new paper!

Stacking-Dependent Interlayer Excitons in BP/CrSe2 van der Waals Heterostructure Link here: https://pubs.acs.org/doi/10.1021/acs.nanolett.5c03389 Abstract: The emergence of two-dimensional van der Waals (vdW) heterostructures has revolutionized exciton-based research due to their tunable electronic and optical properties. Here, we present a systematic many-body study of a BP/CrSe2 vdW heterostructure composed of experimentally realized boron phosphide (BP) and chromium diselenide (CrSe2)…

Taoufik Sakhraoui and František Karlický published a new paper!

Electronic and Magnetic Properties of Ordered Double TransitionMetal MXenes: Ti2MC2T2 (M = Cr, Mo, and W; T = F, O, OH, and Cl) Link here: https://doi.org/10.1021/acsomega.5c05596 Abstract: Here, we use a GFN-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian of the density functional tight binding (DFTB) method to study the structural, electronic, and magnetic properties…

Masoud Shahrokhi published a new paper!

Stability of single-atom Pt-alloyed cu clusters supported on γ-Al2O3: A DFT study of size and oxidizing environment effects Odkaz zde: https://doi.org/10.1016/j.commatsci.2025.114346 Abstract: Single-Cluster Catalysts (SCCs) have garnered significant interest due to their high atom economy, stability, activity, and selectivity in various chemical reactions. In this work, density functional theory (DFT) calculations and ab initio molecular…

Barbora Vénosová and František Karlický published a new paper!

Effects of surface functionalization and size of MXene-based quantum dots on their optical properties: the exciton confinement matters Link here: https://doi.org/10.1039/D5NR03127C Abstract: In this study, we explore the influence of surface functionalization and quantum dot size on the electronic and optical properties of MXene quantum dots (MXQDs) using time-dependent density functional theory. Our findings demonstrate…

Roman Fanta, Petr Jurečka and Matúš Dubecký published a new paper!

Why Nondynamic Correlation Matters for ππ Stacking? Lessons from the Benzene Dimer Link here: https://doi.org/10.1021/acs.jpclett.5c02576 Abstract: Two leading methods for benchmarking ππ interactions are fixed-node diffusion Monte Carlo (DMC) and coupled cluster with singles, doubles, and perturbative triples [CCSD(T)]. The parallel-displaced benzene dimer (BZPD) is a key model for assessing the performance of theoretical approaches in describing…

Taoufik Sakhraoui and František Karlický published a new paper!

Unveiling the magnetic behavior of C₃N₄ 2D material by defect creation, defect passivation, and transition metal adsorption Link here: https://doi.org/10.1007/s10853-025-11399-z Abstract: Using the density functional tight binding method (DFTB) and the GFN1-xTB (geometries, frequencies, and noncovalent interactions tight binding) Hamiltonian, we have investigated the structural, electronic, and magnetic properties of vacancy defects, hydrogen- and oxygen-passivated…

New Publication Co-Authored by Matúš Dubecký

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer Link here: https://doi.org/10.1063/5.0272974 Abstract: Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Furthermore, its excellent scalability with system complexity and near-perfect…