36 citations · 97 across the 11 of their papers we have counts for
8 papers · 1 filter
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…
Evaluation of tetracycline photocatalytic degradation using NiFe2O4/CeO2/GO nanocomposite for environmental remediation: In silico molecular docking, Antibacterial performance, degradation pathways, and DFT calculations
Misbah latif, Raziq Nawaz, Muhammad Hammad Aziz +7
Graphene-based nanostructures with distinct structural and physicochemical characteristics may be able to photodegrade antibiotics effectively. Herein, this study reports the succe…
Using Label-Free Raman Spectroscopy Integrated with Microfluidic Chips to Probe Ferroptosis Networks in Cells
Muhammad Muhammad, Chang-Sheng Shao, Raziq Nawaz +6
Ferroptosis, a regulated form of cell death driven by oxidative stress and lipid peroxidation, has emerged as a pivotal research focus with implications across various cellular con…
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…