1 to 8 of 8 Results
Nov 3, 2025 - RES Users' Conference 2025
Sanz Berman, Pol, 2025, "Machine Learning Interatomic Potentials for Catalysis: Developing a robust MLIP training framework", https://doi.org/10.82201/01DGGC, BSC Dataverse, V1
Heterogeneous catalysts are valued for their enhanced performance, but analyzing their electronic structures over large systems and extended periods is costly with ab-initio methods such as DFT. Recently, machine-learned interatomic potentials (MLIPs) have allowed for much faster calculations of energies and forces, facilitating more detailed catal... |
Nov 3, 2025 - RES Users' Conference 2025
Lipsky, Felipe, 2025, "Surface Driven Formation of ROS on α Ag₂WO₄ (110): First Principles Insights for Greener Sulfide Oxidation", https://doi.org/10.82201/7BU1VD, BSC Dataverse, V1
The selective oxidation of sulfides to sulfoxides and sulfones represents a pivotal transformation in green chemistry however, conventional methods often require harsh synthetic conditions to generate the reactive oxygen species ( responsible for driving the reaction 1 Dark and low temperature oxidation was examined using individual tungstate catal... |
Nov 3, 2025 - RES Users' Conference 2025
Martinelli Fujimori, Brenda, 2025, "Electronic and Photocatalytic Behavior of Cs2AgBiBr6: A DFT Approach", https://doi.org/10.82201/FKOC1D, BSC Dataverse, V1
Exploring new materials for energy production and environmental recovery is a major 21st-century challenge. Metal halide perovskites have emerged as promising candidates due to their tunable bandgap, strong light absorption, and excellent optoelectronic properties. Lead halide perovskites (e.g., CH₃NH₃PbX₃) exhibit high performance but face instabi... |
Nov 3, 2025 - RES Users' Conference 2025
Rocco Ballester, 2025, "Enhancing Optimization with Quantum Annealers: A Focus on Max 3 SAT", https://doi.org/10.82201/FIS6HB, BSC Dataverse, V1
The Max-SAT problem is an optimization problem that involves finding the maximum number of satisfiable clauses in a Boolean formula by assigning truth values to its variables. With the rise of quantum computing, Quantum Annealing offers a promising approach for solving Max-SAT instances. In this study, we evaluate various methods that convert rando... |
Nov 3, 2025 - RES Users' Conference 2025
Iqbal, Mazhar, 2025, "Atomistic Modeling of Corrosion Inhibition: The Role of Oxides", https://doi.org/10.82201/UY2NDS, BSC Dataverse, V1
Corrosion is the degradation of metals through reactions with the atmosphere and has a large economic impact, costing around US$2.5 trillion globally, or 3.4% of GDP. This study aims to realistically model how corrosion inhibitors like 2-mercaptobenzimidazole (MBI) interact with oxidized copper surfaces in water, helping to understand and prevent c... |
Nov 3, 2025 - RES Users' Conference 2025
Montalà Sales, Ricard, 2025, "Active Control of Separated Flows on 3D Wings Using Deep Reinforcement Learning (DRL)", https://doi.org/10.82201/WDY9SR, BSC Dataverse, V1
In this work, deep reinforcement learning (DRL) is applied to active flow control (AFC) over a three-dimensional SD7003 wing at a Reynolds number of Re = 60,000 and angle of attack of AoA = 14◦. In the uncontrolled baseline case, the flow exhibits massive separation and a fully turbulent wake. Using a GPU-accelerated CFD solver and multi-agent trai... |
Nov 3, 2025 - RES Users' Conference 2025
Duró Diaz, Josep Maria, 2025, "Towards an open-access dataset of the flow over realistic urban geometries: high-fidelity simulations and validation", https://doi.org/10.82201/CWCU4Q, BSC Dataverse, V1
This work presents the development of a high-resolution, open-access dataset of urban airflow over a realistic district in Barcelona, based on large-eddy simulations (LES) performed for 16 different wind directions. The simulations are conducted over a highly detailed computational domain that faithfully reproduces the real urban geometry, using gr... |
Oct 27, 2025
Posters presented in JURES25 at Pamplona. |
