New Publication Co-Authored by Masoud Shahrokhi!

Cl-adsorption drives band engineering beyond oxygen-vacancy-induced band-gap narrowing in TiO2 photocatalysis: experimental and DFT insights Link here: 10.1016/j.apsusc.2026.168185 Abstract: Although band gap narrowing via defect states can improve light absorption in photocatalysts, it may also impair charge transfer. Here, we show that in anatase TiO2, HCl treatment and thermal processing generate two distinct surface states: Cl-modified…

New Publication Co-Authored by Daniel Tunega!

Exploring 2,4,6-trinitrotolulene and α/γ-Al2O3 energetic composite stability − A first principles approach Link here: https://doi.org/10.1016/j.apsusc.2026.168153 Abstract: The adsorption of 2,4,6-trinitrotoluene (TNT) on γ-Al2O3 and α-Al2O3 surfaces is investigated using density functional theory (DFT) to understand the thermodynamic role at the TNT–Al2O3 interface on TNT energetic performance. Since Al2O3 passivates aluminum particles commonly combined with TNT, their interfacial chemistry fundamentally influences…

Nikola Macháčová, Jiří Kalmár and František Karlický published a new paper!

Excitonic landscape and quasi-type-I nature in Moiré supercells of Ti-based MXene-MoS2 van der Waals heterostructures Link here: https://doi.org/10.1038/s41699-026-00725-x Abstract: Van der Waals heterostructures based on MXenes and transition metal dichalcogenides offer a versatile platform for engineering excitonic and optoelectronic properties. However, accurate prediction of their behavior is non-trivial; we highlight that reliance on standard 1 ×…

New Publication Co-Authored by Masoud Shahrokhi!

Spin-Controlled Electro- and Photocatalysis: Principles, Modeling, and Enhancement Strategies Link here: https://doi.org/10.1039/D6DT00917D Abstract: Electron-spin-based investigations using density functional theory (DFT) methods, which play a significant role in the development of catalytic approaches, are lacking in the literature. Meanwhile, advances in photo- and electro-driven catalytic processes rely not only on industrial-scale development and experimental validation, but…

Miroslav Kolos published a new paper!

Dimensionality-Driven Carbon Reconstruction ActivatesMXene Quantum Dots for Dechlorination Link here: https://doi.org/10.1002/smll.74898 Abstract: Two-dimensional MXenes have attracted significant interest as catalysts for environmental remediation. Yet, the most abundant oxygen-terminated MXenes exhibit limited reactivity toward chlorinated hydrocarbons. The influence of dimensionality on the reactivity of Ti2⁢CO2 MXene nanostructures toward trichloroethylene (TCE) dechlorination is investigated using density functional theory. Reduction…

Matúš Dubecký published a new paper!

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.…

Taoufik Sakhraoui and František Karlický published a new paper!

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…