Consorci de Serveis Universitaris de Catalunya
CORA.Repositori de Dades de Recerca Dataverse OAI ArchiveNot a member yet
1886 research outputs found
Sort by
POMsDB
No full textThis is POMsDB, an open and freely accessible database of quantum-chemically optimized molecular structures and force field (FF) parameters of POMs to run molecular dynamic (MD) simulations in common MD programs.
FF parameters are generated with our automated code polytype¹. Polytype enables the assignment of unique atom type for each atom, whereas at same time classify oxygen atoms of POM as terminal, bonding, and central ones, strongly useful for visualization and trajectory analysis. FF parameters of this database consist of atomic point charges, Lennard-Jones (LJ) parameters, and equilibrium-bonded parameters. Three different type of DFT atomic charges and two sets of LJ parameters could be selected. In addition, two different definitions of bonding intramolecular parameters are allowed, the standard used in previous POMs’ MD studies² whereas POM behaves as a rigid molecule (Frozen-polytype) and new approach based on modified Seminario method³ (ModSem-polytype), whereas POM behaves as a flexible molecule leading intra-molecular coordinates of POM to move along the dynamics
Replication Data for: Pre-Aksumite and Aksumite agricultural economy at Ona Adi, Tigrai (Ethiopia): first look at a 1000-year history
No full textThis repository contains the results datasets of the article Meresa, Y., Ruiz-Giralt, A., Beldados, A. et al. Pre-Aksumite and Aksumite Agricultural Economy at Ona Adi, Tigrai (Ethiopia): First look at a 1000-Year History. Afr Archaeol Rev 41, 239–268 (2024). https://doi.org/10.1007/s10437-024-09574-
Scripts for: The economics of lost knowledge: modeling the knowledge cost due to non-FAIR data practices
No full textThis file contains Python scripts used for the paper "The Economics of Lost Knowledge: Modeling the Knowledge Cost Due to Non-FAIR Data Practices." making easy to replicate and reuse the data from the paper
City-Scale Spatio-Temporal Modeling of 5G Downlink Exposure of Users and Non-users by Ray-Tracing in a Real Urban Environment
No full textIn 5G networks, base stations dynamically form directional beams toward users, coupling the spatial and temporal variations of electromagnetic field exposure. This interdependence introduces significant challenges to exposure modelling, as spatial and temporal components are often evaluated separately. Therefore, we propose a novel spatio-temporal method that incorporates both active users and non-users in realistic 5G exposure simulations. Pedestrian movement is modelled using an agent-basedmodel, and ray-tracing techniques are employed to simulate electric field strengths. Unlike prior studies that focus mainly on static scenarios, or dynamic settings without accounting for precoding effects, our work integrates precoding techniques with dynamic users. In addition, this work also provides a comprehensive comparison of exposure levels for users and non-users. The proposed method is validated with increasing complexity: single-user, two-user, and multi-user scenarios (10 to 50 users). In addition, different precodingtechniques and antenna configurations are investigated. The results show that users experience 5.2 dB to 3.7 dB higher field strengths for 8×8 antenna arrays compared to 4×4 arrays, highlighting the increased directionality of larger arrays. Non-users also experience increased exposure, with median differences up to 2.4 dB. Zero-forcing precoding reduces median exposure for users by up to 9.6 dB and for non-users by 1.1 dB compared to maximum ratio transmission precoding in multi-user settings. Importantly, all exposure levels remain well below 4%of the ICNIRP guidelines, even under maximum antenna power. These findings provide critical insights into the interaction between antenna configuration, precoding, and user dynamics, offering a novel perspective on exposure modelling in realistic 5G environments
Replication Data for: Typical meteorological years and heatwave datasets under present and future climate scenarios in the four main climatic regions of Catalonia
No full textThis repository contains weather data files for four cities in the main climatic zones of Catalunya, Spain — Barcelona, Lleida, Manresa and La Seu d’Urgell representing the coastal, continental, pre-coastal and pre- and Pyrenean Mediterranean climates, respectively. For each location, datasets represent typical and extreme meteorological conditions for the present (2020s), mid-term future (2050s), and long-term future (2090s).
For each city there are several sub-folders:
- BiasCorrected_CSV folder contains three comma-separated value (CSV) files, each comprising hourly weather data over 20-year periods representing the 2020s, 2050s, and 2090s. These datasets are derived from climate projections obtained through the COordinated Regional Downscaling EXperiment (CORDEX), aligned with the RCP 8.5 scenario outlined in the IPCC Fifth Assessment Report (AR5). To improve reliability, the raw projections have been adjusted for bias using historical meteorological records from local weather stations (in Barcelona - Raval, Lleida - Raimat, Manresa - Sant Salvador de Guardiola and La Seu d'Urgell) Servei Meteorològic de Catalunya. (2025, June). Metadades estacions meteorològiques automàtiques. Anàlisi Dades Obertes – Transparència Catalunya. https://analisi.transparenciacatalunya.cat/Medi-Ambient/Metadades-estacions-meteorol-giques-autom-tiques/yqwd-vj5e/about_data.
- The TMY_EPW folder includes weather files in the EnergyPlus EPW format, representing Typical Meteorological Years (TMYs). Each file provides hourly climate data for a full year, covering all key variables required for building thermal simulations, such as air temperature, relative humidity, atmospheric pressure, wind speed and direction, and global horizontal irradiance. These files are constructed from 20-year climate series corresponding to the present (2020s), mid-century (2050s), and end-century (2090s) periods, using a standardized method that selects the most representative months across the time spa.
- The Heatwaves_EPW folder contains annual weather files in EPW format for EnergyPlus simulations, specifically representing years with significant heat wave (HW) events. For each 20-year period and city, selected years include those marked by the most intense, longest, and most intense heat waves identified within the dataset. One representative file is provided for each time slot: Present (2006–2025), Mid-century (2041–2060), and End-century (2081–2100)
Replication Data for: Reversible Triply Interlocked Main-Group Cages Al6L4 and Ga6L4
No full textThis dataset contains all the data from computational calculations regarding structure analysis of the main-group cages described in the main paper. It consists of DFT optimization calculations, providing both inputs and outputs, the optimized geometry, the input for wavefunction-based determination of NCI and density functions for promolecular-based plotting of the NCI. DFT and wavefunction-based NCI data comes from Gaussian program. Promolecular NCI plotting files are provided as color mapping data.This dataset provides the script used to generate combinatorial sequences of amino acids as well as the resulting list of sequences. Also, it provides the starting points to run MD simulations of two peptides and two metallopeptides systems extracted from the previous sequences. It includes all starting coordinates and parameters generated to simulate the metal coordination interactions
Replication Data for: Impact of Glycans on Lipid Membrane Dynamics at the Nanoscale Unveiled by Planar Plasmonic Nanogap Antennas and Atomic Force Spectroscopy
No full textThis dataset mainly contains experimental and fitting data to quantify the dynamics of lipids of mimetic membranes in presence of a glycan layer at the nanoscale.
The experimental data is composed of AFM images (.ibw), with selected force maps (.ARDF) , confocal FCS images (.tif) and FCS traces (.dat).
The raw data were analyzed in the Symphotime program of the FCS setup (.dat). Further anylsis was done in Matlab (.mat) which required input data saved in .xlsx format. The images shown in the publication were all exported into the .png format.
From the AFM images and the confocal FCS images height profiles have been obtained.From the force maps the typical forces were pooled into a bimodal distribution of forces. The FCS traces were fitted to obtain characteristic diffusion times
Replication Data for: New mathematical model for the flexible job shop scheduling problem with sequence-dependent setup times and multiple AGVs for job transportation
No full textThis dataset provides the data necessary for the solution of Flexible Job-Shop Scheduling for multiple AGVs and sequence-dependent setup times. This data includes: (1) number of jobs, machines, operations per job and AGVs; (2) list of elegible machines for each operation; (3) operation processing times in each eligible machine; (4) travel time (among machines) matrix; (5) sequence-dependent setup times
Corpus of academic publications that discuss the potential of entertainment video games to promote climate emergency literacy
No full textInformation on academic papers and book chapters discussing research on climate literacy using video games. The dataset includes public information on a corpus of 80 publications such as keywords, title, authors, and abstract. The list of publications was compiled using PRISMA standards to identify potentially relevant works which were then discussed to generate the final list
A Data set of voltage and current waveforms of wet arc tracking at low pressure conditions
No full textA comprehensive experimental database was developed to elucidate the effects of pressure and material composition on wet arc tracking. The experimental setup included a range of conditions, with pressures varying from 0.1 bar to 1 bar and two different materials: PVC and PTFE