9 citations · 10 across the 5 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
In the quest for sustainable energy solutions, water splitting emerges as a crucial process for generating clean hydrogen a versatile and renewable fuel essential for energy storag…
Influence of Manganese Content on Plastic Deformation Mechanisms in Polycrystalline α-Ti-Mn Alloys
G. Marković, M. Fedorov, M. Sokića +2
Titanium alloys are widely used in aerospace, biomedical, and energy applications owing to their high specific strength, corrosion resistance, and biocompatibility. Among them, …
High-Temperature Deformation Behavior of Co-Free Non-Equiatomic CrMnFeNi Alloy
F. J. Dominguez-Gutierrez, M. Frelek-Kozak, G. Markovic +8
Cobalt-free high-entropy alloys (HEAs) have garnered interest for nuclear structural applications due to their good mechanical performance, thermal stability, and resistance to rad…
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…
Neural Network Interatomic Potentials For Open Surface Nano-mechanics Applications
Amirhossein D. Naghdi, Franco Pellegrini, Emine Küçükbenli +4
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such pu…