From the 1 of 10 linked papers with an AI index.
10 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…
Discovery and recovery of crystalline materials with property-conditioned transformers
Cyprien Bone, Matthew Walker, Bradley A. A. Martin +6
Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing…
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…
Facet Specific Electron Conduction in Pentavalent (W5+) WO3 Drives Superior Photocatalytic CO 2 Reduction in (002) Plane
Muhammad Rizwan Kamal, Mohammad Z. Rahman, Amil Aligayev +17
This article reports a concept of heat-induced topological modifications of non-layered WO 3 followed by successful synthesis of oxygen-vacant more-porous nanosheets with exposed a…
CoNi-MOF laccase-like nanozymes prepared by dielectric barrier discharge plasma for treatment of antibiotic pollution
Chao Liu, Yi Cao, Qi Xia +2
Laccase is a natural green catalyst and utilized in pollution treatment. Nevertheless, its practical application is constrained by limitations including high cost, poor stability,…
Synergistic modulation of band structure and phonon transport for higher thermoelectric performance of WSe2
Mazhar Hussain Danish, Amil Aligayev, Zahir Muhammad +8
Tungsten diselenide (WSe2) emerges as a promising thermoelectric (TE) candidate due to its high thermopower (S), cost-effectiveness, and environmentally friendly characteristics. H…