Resultados de investigación

Supplementary Figures. Supporting File: adom71139-sup-0001-SuppMat.pdf., Peer reviewed

NEMAT (Non-Equilibrium Membrane Alchemical Transformations) is an open-source framework designed to make non-equilibrium free-energy calculations for ligand binding in membrane proteins accessible, reproducible, and automated. Built around established molecular simulation workflows, NEMAT guides users through the full process—from system preparation and execution to analysis—enabling the estimation of ligand binding affinities directly from non-equilibrium molecular dynamics simulations. It is particularly tailored for membrane protein systems, where setup and analysis are often complex and error-prone. By providing a structured, modular workflow, NEMAT reduces manual intervention, improves consistency across simulations, and allows researchers to focus on interpreting results rather than managing infrastructure. For detailed instructions on execution, configuration, available options, and tutorials, please refer to the project documentation., Peer reviewed

Isotropic domains that agree with the 4 crystalline variants and 3 different possible directions for the ferroelectric polarization vector of La:HZO, resulting in an expected lack of anisotropy along in-plane directions, Magnetoelectric materials enable low-power memory devices by leveraging the electric control of magnetization. The discovery of ferroelectricity in doped hafnia has unlocked further opportunities since the distinct ferroelectric switching mechanism in this material can enable robust and multilevel modulation of magnetization by electric field, if combined with appropriate magnetic materials. Here, we demonstrate a 5% electric field-induced modulation of the saturation magnetization in a cobalt layer, driven by ferroelectric switching of an adjacent epitaxial La(1%):Hf0.5Zr0.5O2 film. Dichroic imaging with synchrotron radiation confirms that ferroelectric switching induces a magnetic change. We show that the response time is faster than 500 ns (limited by the setup time resolution threshold) and that energy consumption is 6 nJ. This low energy consumption is mainly enabled by the absence of relevant leakage current contribution (10 nA/cm2 at 500 mV). The found response time and energy-efficient behavior point to the presence of an electronically driven modulation of magnetism (i.e., conventional magnetoelectric effects), which is confirmed by theoretical calculations and compositional analysis. Additionally, a multilevel magnetoelectric response is observed, enabling neuromorphic-like behavior. The demonstration of magnetoelectric coupling in a system based on CMOS-compatible materials offers a viable route toward the development of low-power beyond von-Neumann technologies., Peer reviewed

Compressed file including the figures, and the relevant data for the paper Uncertainty band evaluation of optical potentials and differential cross-sections. Application to 8Li + 58Ni elastic scattering, Data include extensive calculations of the chi^2 values obtained changing the optical model parameters., European Commission Horizon Europe EURO-LABS- EUROpean Laboratories for Accelerator Based SciencesHorizon Europe Grant Agreement No 101057511, Agencia Estatal de Investigación Fısica con neutrones, instrumentaci´on nuclear y desarrollos para hadronterapia en el CNA e instalaciones internacionales PID2021-123879OB-C21, Fundação de Amparo à Pesquisa do Estado de São Paulo 2021/12254-3, Peer reviewed

Additional structural, compositional, and ferroelectric characterization, Magnetoelectric materials enable low-power memory devices by leveraging the electric control of magnetization. The discovery of ferroelectricity in doped hafnia has unlocked further opportunities since the distinct ferroelectric switching mechanism in this material can enable robust and multilevel modulation of magnetization by electric field, if combined with appropriate magnetic materials. Here, we demonstrate a 5% electric field-induced modulation of the saturation magnetization in a cobalt layer, driven by ferroelectric switching of an adjacent epitaxial La(1%):Hf0.5Zr0.5O2 film. Dichroic imaging with synchrotron radiation confirms that ferroelectric switching induces a magnetic change. We show that the response time is faster than 500 ns (limited by the setup time resolution threshold) and that energy consumption is 6 nJ. This low energy consumption is mainly enabled by the absence of relevant leakage current contribution (10 nA/cm2 at 500 mV). The found response time and energy-efficient behavior point to the presence of an electronically driven modulation of magnetism (i.e., conventional magnetoelectric effects), which is confirmed by theoretical calculations and compositional analysis. Additionally, a multilevel magnetoelectric response is observed, enabling neuromorphic-like behavior. The demonstration of magnetoelectric coupling in a system based on CMOS-compatible materials offers a viable route toward the development of low-power beyond von-Neumann technologies., Peer reviewed

Version v5, Plants, in their interaction with the environment, synthesize organic compounds that are considered beneficial for human health in the practice of forest therapy. This study describes seasonal changes in the production and activity of volatile organic compounds in two emblematic southern Chilean trees. Phytochemical profiles were obtained by gas chromatography-mass spectrometry, total phenolic content was determined by the Folin–Ciocalteu method, and antioxidant capacity was measured by ABTS (2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonate)) and DPPH (2,2-diphenyl-1-picrylhydrazyl) assays, in Peumus boldus and Cryptocarya alba leaves obtained from Nonguén National Park (Chile). Climatic data were recorded. The results show that the phytochemical richness of sampled P. boldus trees reached the highest value in autumn, while C. alba showed a slight decrease in summer. The four seasons presented a broad core of constitutive compounds including monoterpenes and monoterpenoids, in both species. ABTS assay showed that antioxidant capacity in P. boldus samples was markedly higher in autumn, while in C. alba, the highest value was reached in winter. DPPH assay showed highest antioxidant capacity in spring in P. boldus samples, and in C. alba it occurred in winter. The highest phenolic accumulation was scored in spring for P. boldus, and in autumn for C. alba. Here we provide tan initial characterization of the dynamics of phytochemical variation associated with the seasonal changes occurring in two trees of the southern forest. Further investigation is required to fully understand the emission dynamics in response to seasonal changes, and their potential contribution to human health through the practice of forest therapy., No

Data set for Paula Gimenez, Rohisha T. Shakya, Fidel Santamaria, Jan Tønnesen, manuscript on Brain extracellular space diffusion modelling., Includes analyzed images, figures and data tables., Aligning Science Across Parkinson's; Activity and connectivity drive neuronal vulnerability and disease progression in Parkinson’s disease ASAP-020505; Agencia Estatal de Investigación PID2020-113894RB-I00; Agencia Estatal de Investigación CNS2022-135903; Agencia Estatal de Investigación PCI2022-135040-2; University of the Basque Country GIU21/048; National Institutes of Health R01NS130759; U.S. National Science Foundation BEGIN OI 2515404; U.S. National Science Foundation BRAID 2318139, Peer reviewed

Data set for Paula Gimenez, Rohisha T. Shakya, Fidel Santamaria, Jan Tønnesen, manuscript on Brain extracellular space diffusion modelling., Includes analyzed images, figures and data tables., Aligning Science Across Parkinson's; Activity and connectivity drive neuronal vulnerability and disease progression in Parkinson’s disease ASAP-020505; Agencia Estatal de Investigación PID2020-113894RB-I00; Agencia Estatal de Investigación CNS2022-135903; Agencia Estatal de Investigación PCI2022-135040-2; University of the Basque Country GIU21/048; National Institutes of Health R01NS130759; U.S. National Science Foundation BEGIN OI 2515404; U.S. National Science Foundation BRAID 2318139, Peer reviewed

Data set for Paula Gimenez, Rohisha T. Shakya, Fidel Santamaria, Jan Tønnesen, manuscript on Brain extracellular space diffusion modelling., Includes analyzed images, figures and data tables., Aligning Science Across Parkinson's; Activity and connectivity drive neuronal vulnerability and disease progression in Parkinson’s disease ASAP-020505; Agencia Estatal de Investigación PID2020-113894RB-I00; Agencia Estatal de Investigación CNS2022-135903; Agencia Estatal de Investigación PCI2022-135040-2; University of the Basque Country GIU21/048; National Institutes of Health R01NS130759; U.S. National Science Foundation BEGIN OI 2515404; U.S. National Science Foundation BRAID 2318139, Peer reviewed

Data set for Paula Gimenez, Rohisha T. Shakya, Fidel Santamaria, Jan Tønnesen, manuscript on Brain extracellular space diffusion modelling., Includes analyzed images, figures and data tables., Aligning Science Across Parkinson's; Activity and connectivity drive neuronal vulnerability and disease progression in Parkinson’s disease ASAP-020505; Agencia Estatal de Investigación PID2020-113894RB-I00; Agencia Estatal de Investigación CNS2022-135903; Agencia Estatal de Investigación PCI2022-135040-2; University of the Basque Country GIU21/048; National Institutes of Health R01NS130759; U.S. National Science Foundation BEGIN OI 2515404; U.S. National Science Foundation BRAID 2318139, Peer reviewed