From the 2 of 6 linked papers with an AI index.
2 citations · 3 across the 4 of their papers we have counts for
6 papers
Computational Study of Water Adsorption and Dissociative Mechanisms Impacting g-C3N4's Optical and Electronic Properties
Amil Aligayev, Ulkar Jabbarli, F. Javier Domınguez-Gutierrez +4
The paper uses first‑principles and tight‑binding simulations, plus reactive molecular dynamics, to study how water adsorption and dissociation affect the electronic and optical be…
High-Temperature Deformation Behavior of Co-Free Non-Equiatomic CrMnFeNi Alloy
F. J. Dominguez-Gutierrez, M. Frelek-Kozak, G. Markovic +8
The paper investigates the high‑temperature tensile deformation of a cobalt‑free, non‑equiatomic CrMnFeNi high‑entropy alloy using experiments and molecular dynamics simulations, f…
Molecular Dynamics Study of Irradiation-Induced Defect and Dislocation Evolution in Strained Nickel
Maciej Wilczynski, Mark Fedorov, Tymofii Khvan +2
Molecular dynamics (MD) simulations were performed to investigate the influence of mechanical strain on irradiation-induced defect and dislocation evolution in nickel single crysta…
Influence of Manganese Content on Plastic Deformation Mechanisms in Polycrystalline α-Ti-Mn Alloys
G. MarkoviÄ, M. Fedorov, M. SokiÄa +2
Titanium alloys are widely used in aerospace, biomedical, and energy applications owing to their high specific strength, corrosion resistance, and biocompatibility. Among them, $α…
Dissociative Mechanism from NH3 and CH4 on Ni-Doped Graphene: Tuning Electronic and Optical Properties
A. Aligayev, U. Jabbarli, U. Samadova +3
In this study, we employ a multi-scale computational modeling approach, combining density functional theory (DFT) and self-consistent charge density functional tight binding (SCC-D…
Dynamical pathways for the interaction of O2, H2O, CH4, and CO2 with a-alumina surfaces: Density functional tight-binding calculations
F. J. Dominguez-Gutierrez, Amil Aligayev, Wenyi Huo +3
In this study, we investigated the physisorption mechanisms of O2, H2O, CH4, and CO2 molecules on alumina and their effect on electronic properties. We employed quantum-classical m…