5 papers
AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions
Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price +65
Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, p…
High-Entropy Skutterudites as Thermoelectrics: Potential Synthesizability, Enhanced Stability and Band Convergence via the Cocktail Effect
Jose J. Plata, Antonio Morales-Altarejos, Elena R. Remesal +2
High entropy materials offer a promising avenue for thermoelectric materials discovery, design, and optimization. However, the large chemical spaces that need to be explored hamper…
Comparative Analysis of search Approaches to Discover Donor Molecules for Organic Solar Cells
Mohammed Azzouzi, Steven Bennett, Victor Posligua +3
Identifying organic molecules with desirable properties from the extensive chemical space can be challenging, particularly when property evaluation methods are time-consuming and r…
Theoretical investigation of the lattice thermal conductivities of II-IV-V2 pnictide semiconductors
Victor Posligua, Jose J. Plata, Antonio M. Márquez +2
Ternary pnictides semiconductors with II-IV-V2 stoichiometry hold potential as cost effective thermoelectric materials with suitable electronic transport properties, but their latt…
Engineering the electronic and optical properties of 2D porphyrin paddlewheel metal-organic frameworks
Victor Posligua, Dimpy Pandya, Alex Aziz +4
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer…