Abstract:
The recent first open data release from the fourth observing run of the LIGO-Virgo-KAGRA network offers unprecedented sensitivity and event rates for studying the universe with gravitational waves. We use it to search for the never-before detected gravitational lensing of gravitational waves by massive objects. We use RES supercomputers for in-depth studies of the most exciting candidates found in this newest, most sensitive data set. This includes both massively parallel Bayesian parameter estimation and the latest signal models, as well as searches for especially faint and difficult signals. Detecting lensed gravitational waves will provide a new probe of the cosmos, in particular for measuring the cosmic expansion rate, testing the nature of gravity, and studying populations of exotic compact objects.

Abstract:
Around 200 gravitational wave (GW) detections have been made to date with the ground-based LVK detector network. Accurate measurements of the properties of the binaries producing these signals are crucial for astrophysical and cosmological inferences, population studies and binary formation mechanisms to measurements of the Hubble constant. Precessing binaries, where the spins of the black holes are not aligned with the orbital angular momentum of the binary, are of particular relevance and evidence of a population of such systems has been seen. We propose to evaluate the importance of a high precision description of precession for supermassive black hole binaries detected with the space-based detector LISA.

Abstract:
This project aims to assess the accuracy of key approximations used to generate models for the signal of eccentric, precessing binary black holes. Using high-precision numerical solutions of the Einstein equations produced with the Spectral Einstein Code, this project will produce simulations with the spins of the black holes aligned with the orbital angular momentum of the system in elliptical orbits and explore new parameter spaces. The numerical waveforms produced will be essential to validate a standard modeling technique used for quasicircular binaries, for eccentric binaries, and will pave the way to produce waveform templates for generic binaries, improve waveform templates, and enhance gravitational-wave data analysis.

Abstract:
The computational activity proposed takes place in the context of the ERC Consolidator project Integrated System Analysis of Urban Vegetation and agriculture(URBAG, 2019-2024). Given the need of cities to increment green areas and local agriculture to promote urban sustainability, URBAG aims to provide the knowledge and tools to evaluate which combinations of agriculture and green spaces result in the best performance in terms of air quality, heat wave and climate change mitigation, as well as ecosystem services provided to urban dwellers. To do so, URBAG uses, develops, and improves atmospheric models at the urban scale with the aim to evaluate 1) biogenic CO2 emissions in urban areas, 2) how agriculture, vegetation and changes in land use will affect local climate and biogenic emissions.

Abstract:
This project aims to improve the detection of unusual binary black hole systems with eccentric or tilted orbits using data from the latest LIGO observing runs (O4a and O4b). These systems are rare and produce gravitational-wave signals that are challenging to detect, but they carry unique information about how black holes form and evolve in the universe. Our team will use and enhance a state-of-the-art search pipeline, pycWB, to identify these signals more effectively. By optimizing the way our computers process the data, we hope to uncover faint signals that were previously hidden, deepening our understanding of black hole populations and the dynamics of extreme astrophysical systems.

Abstract:
With the LIGO-Virgo network operating through its fourth observing run, the number of gravitational-wave detections is growing at a steady pace. Gravitational waveform models are a key element in the analysis of compact binary mergers. In this project, we will thoroughly test several advancements in the field of gravitational waveform modelling that will allow us to reach a better understanding of the properties of coalescing binaries. We will focus on three main aspects that can leave characteristic imprints on gravitational-wave signals: eccentricity, gravitational-wave memory and extreme matter effects. Our new models combine accuracy and efficiency to fully reap the potential of future observations.

Abstract:
Truxene is a high-spin, C₃-symmetric hydrocarbon belonging to class I (oligo)indenoindenes. Due to their open-shell character and intrinsic magnetic frustration, ribbons composed of repeating truxene units can be expected to host exotic quantum phases, such as valence bond solids or spin liquids. In this activity, we aim to determine the magnetic ground state of such quasi-one-dimensional truxene ribbons by performing an exact diagonalization of the CAS-Hubbard Hamiltonian for a system with 11 fused carbon pentagons and 11 unpaired electrons. The resulting many-body wave function will be used to compute spin–spin correlation functions, shedding light on the nature of magnetic coupling in these non-alternant π-conjugated systems.

Abstract:
The generation of a direct or continuous current in a solid under a uniform oscillating light field is anon-linear optical phenomenon known as bulk photovoltaic effect (BPVE). The possibility of realizing this inherently quantum effect in homogeneous, non-centrosymmetric materials has made the BPVE an increasingly important topic for next-generation applications in nonlinear optics and optoelectronics. In two-dimensional gapped materials, in order to correctly reproduce experimental results, it is essential to include the interaction between electrons and holes, giving rise to the formation of excitons. Not much is known about the effect of excitons in the BPVE of 2D materials. Actually, not much is known about excitons in magnetic 2D materials, which is the focus of this project.

Abstract:
Heat conduction in low-dimensional materials deviates from Fourier’s law, which governs conventional diffusive transport. This project explores the transition from ballistic (abnormal) to diffusive heat transport in single-molecule contacts, building on our recent work [https://www.nature.com/articles/s41563-025-02195-w], where we observed room-temperature phonon interference—evidence of ballistic heat conduction. We aim to pinpoint the critical length where coherent transport breaks down and a thermal gradient forms. Using all-atom molecular dynamics, we will simulate junctions from 1 nm to 4 µm. The large system sizes and long simulation times require the massive computational power of RES. Our goal is to bridge chemically accurate models with experiments and clarify how thermal conductivity scales in low-dimensional systems

Abstract:
This project investigates nanoscale heat transport in two-dimensional MXenes, focusing on Ti3C2x with surface terminations (-O, -OH, -F). Using large-scale molecular dynamics simulations, we will analyze both in-plane and cross-plane conductance, supported by validation studies on gold. By applying controlled thermal gradients, we will compute heat fluxes, extract temperature profiles, and evaluate the influence of layer thickness, surface chemistry, and interfacial structure. Simulations of Au-MXene-Au and Au-MXene-SiO2 junctions will provide insights into thermal boundary conductance, directly complementing experimental work. Outcomes will clarify heat transport mechanisms in MXenes, and guide design of MXene-based devices with tailored thermal properties.

Abstract:
This work, part of IAM-CC (Horizon Europe, Ref. 101271620), develops high-fidelity urban CFD to support societal readiness for Innovative Air Mobility. We perform large-eddy simulations over detailed urban geometries from Living Labs (Madrid, Milan, Coimbra), producing validated flow and turbulence datasets for downwash, vehicle–flow interaction, and aeroacoustic assessment. Grid-convergence, multi-directional wind campaigns and parametric trajectory analyses translate urban flow LES outputs into surrogate models, risk maps and digital-twin inputs to inform vertiport siting, operational limits and policy recommendations; national supercomputing resources enable the required resolution and statistical sampling.

Abstract:
In this project, we perform extremely efficient ab initio simulations in order to obtain a remarkably accurate description of the diffusion process of the proton and hydroxide ions in heavy and light water, including the IR spectra. This is crucial for understanding a huge number of scientific problems, and for developing and improving many technological and industrial applications, in particular for materials for energy generation and storage in many domains (from electrochemistry to nuclear technology).In addition, the data generated will be used as extremely reliable reference data for the training of machine learning potentials, further extending the number and depth of the possible applications.

Abstract:
Noble metals supported on reducible metal oxides, such as Pt/CeO2, are efficient CO oxidation catalysts for gas emissions control. However, the CeO2 support that promotes high catalytic activity tends also to promote catalyst deactivation by turning metallic Pt clusters into less-active PtOx species under reaction conditions. This undesired activity/stability correlation has been broken using a nanostructured CeO2 support that traps small Pt NPs at V-shaped pockets present on CeO2. A thorough computational analysis of the competing CO oxidation to CO2 and Pt oxidation to PtOx mechanisms on Pt/CeO2 models with different CeO2 nanostructure, different degree of reduction of the support and different Pt particle size will help to improve the overall catalytic performance of this promising material.

Abstract:
Gas sensors are critical for detecting disease biomarkers (e.g., acetone) and environmental toxins. This project designs room-temperature CeO₂/WO₃, Ag/WO₃, and Ag/CeO₂/WO₃ nanoheterojunctions via microwave synthesis and femtosecond-laser irradiation (FLI) to address power inefficiency and humidity interference. FLI-engineered defects and Ag clusters enhance charge transfer and VOC adsorption. Structural (XRD/HRTEM) analyses validate heterojunction formation. Density functional theory (DFT) simulations will predict O₂ activation, reactive oxygen species (ROS) generation, and WO₃-CeO₂-Ag synergies. Sensors achieve <0.5 ppm acetone detection, <30 s response, and humidity resilience at <50 mW. This work advances low-energy gas sensing for healthcare, safety, and scalable environmental monitoring.

Abstract:
Gas sensors are critical for detecting environmental toxic gases. This project designs room-temperature ZnO/WO3 nanoheterojunctions as sensors with high sensitivity, power inefficiency andhumidity interference. Structural (XRD/HRTEM) analyses validate heterojunction formation. Density functional theory (DFT) simulations will predict O₂ activation, reactive oxygen species (ROS) generation, and ZnO/WO₃ synergies. Experimental sensors achieve a response of 39.7–200 ppm CO at 300 ◦C by adjusting the molar ratios of ZnO and tungsten trioxide precursor solutions high response (91.62, 50 ppm NH3). This work advances low-energy gas sensing for healthcare, safety, andscalable environmental monitoring.