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682 results on '"Sarà , G."'

1. Anti-Coulomb ion-ion interactions: a theoretical and computational study

Author

Wills, Alec, Mannino, Anthony, Losada, Isidro, Mayo, Sara G., Soler, Jose M., and Fernandez-Serra, Marivi

Subjects
Condensed Matter - Soft Condensed Matter, Physics - Chemical Physics, Physics - Computational Physics
Abstract

The free energy of ion solvation can be decomposed into enthalpic and entropic contributions. This helps to understand the connection between the dielectric properties and the underlying forces. We present a simple linear-response model of screened charge interactions that provides an alternative understanding of solvation barriers. Moreover, it explains the "anti-Coulomb" interactions (attraction between like-charged ions and repulsion between opposite-charged ions) observed in both simulations and experiments. We show that this is a universal behavior associated to the non-local response function of any dielectric or metallic system., Comment: 10 + 9 pages, 8 + 14 figures

Published
2024

2. Mobility Analysis of Screw-Based Locomotion and Propulsion in Various Media

Author

Lim, Jason, Joyce, Calvin, Peiros, Elizabeth, Yeoh, Mingwei, Gavrilov, Peter V., Wickenhiser, Sara G., Schreiber, Dimitri A., Richter, Florian, and Yip, Michael C.

Subjects
Computer Science - Robotics
Abstract

Robots "in-the-wild" encounter and must traverse widely varying terrain, ranging from solid ground to granular materials like sand to full liquids. Numerous approaches exist, including wheeled and legged robots, each excelling in specific domains. Screw-based locomotion is a promising approach for multi-domain mobility, leveraged in exploratory robotic designs, including amphibious vehicles and snake robotics. However, unlike other forms of locomotion, there is a limited exploration of the models, parameter effects, and efficiency for multi-terrain Archimedes screw locomotion. In this work, we present work towards this missing component in understanding screw-based locomotion: comprehensive experimental results and performance analysis across different media. We designed a mobile test bed for indoor and outdoor experimentation to collect this data. Beyond quantitatively showing the multi-domain mobility of screw-based locomotion, we envision future researchers and engineers using the presented results to design effective screw-based locomotion systems., Comment: 7 pages, 22 figures, ICRA 2023

Published
2023

3. JSOL: JavaScript Open-source Library for Grammar of Graphics

Author

Yousef, Waleed A., Mohammed, Hisham E., Naguib, Andrew A., Eid, Rafat S., Emabrak, Sherif E., Hamed, Ahmed F., Khalifa, Yusuf M., AbdElrheem, Shrouk T., Awad, Eman A., Gaafar, Sara G., Mamdoh, Alaa M., and Shawky, Nada A.

Subjects
Computer Science - Graphics
Abstract

In this paper, we introduce the JavaScript Open-source Library (\libname), a high-level grammar for representing data in visualization graphs and plots. \libname~perspective on the grammar of graphics is unique; it provides state-of-art rules for encoding visual primitives that can be used to generate a known scene or to invent a new one. \libname~has ton rules developed specifically for data-munging, mapping, and visualization through many layers, such as algebra, scales, and geometries. Additionally, it has a compiler that incorporates and combines all rules specified by a user and put them in a flow to validate it as a visualization grammar and check its requisites. Users can customize scenes through a pipeline that either puts customized rules or comes with new ones. We evaluated \libname~on a multitude of plots to check rules specification of customizing a specific plot. Although the project is still under development and many enhancements are under construction, this paper describes the first developed version of \libname, circa 2016, where an open-source version of it is available. One immediate practical deployment for JSOl is to be integrated with the open-source version of the Data Visualization Platform (DVP) \citep{Yousef2019DVP-arxiv}

Published
2022

11. Urinary concentrations of phthalate metabolites in relation to preeclampsia and other hypertensive disorders of pregnancy in the environmental influences on child health outcomes (ECHO) program

Author

Meeker, John D., McArthur, Kristen L., Adibi, Jennifer J., Alshawabkeh, Akram N., Barrett, Emily S., Brubaker, Sara G., Cordero, Jose F., Dabelea, Dana, Dunlop, Anne L., Herbstman, Julie B., Kahn, Linda G., Karr, Catherine J., Mehta-Lee, Shilpi, O'Connor, Thomas G., Sathyanarayana, Sheela, Trasande, Leonardo, and Kuiper, Jordan R.

Published
2024
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17. Critical analysis of the response function in low dimensional materials

Author

Divilov, Simon, Mayo, Sara G., Soler, Jose M., and Yndurain, Felix

Subjects
Condensed Matter - Materials Science
Abstract

The presence of sharp peaks in the real part of the static dielectric response function are usually accepted as indication of charge or spin instabilities in a material. However, there are misconceptions that Fermi surface (FS) nesting guarantees a peak in the response function like in one-dimensional systems, and, in addition, response function matrix elements between empty and occupied states are usually considered of secondary importance and typically set to unity like in the free electron gas case. In this work, we explicitly show, through model systems and real materials, within the framework of density functional theory, that predictions about the peaks in the response function, using FS nesting and constant matrix elements yields erroneous conclusions. We find that the inclusion of the matrix elements completely alters the structure of the response function. In all the cases studied other than the one-dimensional case we find that the inclusion of matrix elements washes out the structure found with constant matrix elements. Our conclusion is that it is imperative to calculate the full response function, with matrix elements, when making predictions about instabilities in novel materials.

Published
2020
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18. SIESTA: recent developments and applications

Author

García, Alberto, Papior, Nick, Akhtar, Arsalan, Artacho, Emilio, Blum, Volker, Bosoni, Emanuele, Brandimarte, Pedro, Brandbyge, Mads, Cerdá, J. I., Corsetti, Fabiano, Cuadrado, Ramón, Dikan, Vladimir, Ferrer, Jaime, Gale, Julian, García-Fernández, Pablo, García-Suárez, V. M., García, Sandra, Huhs, Georg, Illera, Sergio, Korytár, Richard, Koval, Peter, Lebedeva, Irina, Lin, Lin, López-Tarifa, Pablo, Mayo, Sara G., Mohr, Stephan, Ordejón, Pablo, Postnikov, Andrei, Pouillon, Yann, Pruneda, Miguel, Robles, Roberto, Sánchez-Portal, Daniel, Soler, Jose M., Ullah, Rafi, Yu, Victor Wen-zhe, and Junquera, Javier

Subjects
Physics - Computational Physics, Condensed Matter - Materials Science
Abstract

A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and free distribution has given advanced materials simulation capabilities to many groups worldwide. The core methodological scheme of SIESTA combines finite-support pseudo-atomic orbitals as basis sets, norm-conserving pseudopotentials, and a real-space grid for the representation of charge density and potentials and the computation of their associated matrix elements. Here we describe the more recent implementations on top of that core scheme, which include: full spin-orbit interaction, non-repeated and multiple-contact ballistic electron transport, DFT+U and hybrid functionals, time-dependent DFT, novel reduced-scaling solvers, density-functional perturbation theory, efficient Van der Waals non-local density functionals, and enhanced molecular-dynamics options. In addition, a substantial effort has been made in enhancing interoperability and interfacing with other codes and utilities, such as Wannier90 and the second-principles modelling it can be used for, an AiiDA plugin for workflow automatization, interface to Lua for steering SIESTA runs, and various postprocessing utilities. SIESTA has also been engaged in the Electronic Structure Library effort from its inception, which has allowed the sharing of various low level libraries, as well as data standards and support for them, in particular the PSML definition and library for transferable pseudopotentials, and the interface to the ELSI library of solvers. Code sharing is made easier by the new open-source licensing model of the program. This review also presents examples of application of the capabilities of the code, as well as a view of on-going and future developments., Comment: 29 pages, 23 figures

Published
2020
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21. Paleoenvironmental inferences on the Late Miocene hominoid-bearing site of Can Llobateres (NE Iberian Peninsula): An ecometric approach based on functional dental traits

Author

Arranz, Sara G., Casanovas-Vilar, Isaac, Žliobaitė, Indrė, Abella, Juan, Angelone, Chiara, Azanza, Beatriz, Bernor, Raymond, Cirilli, Omar, DeMiguel, Daniel, Furió, Marc, Pandolfi, Luca, Robles, Josep M., Sánchez, Israel M., van den Hoek Ostende, Lars W., and Alba, David M.

Published
2023
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31. Band Unfolding Made Simple

Author

Mayo, Sara G., Yndurain, Felix, and Soler, Jose M.

Subjects
Condensed Matter - Materials Science
Abstract

We present a simple view on band unfolding of the energy bands obtained from supercell calculations. It relies on the relationship between the local density of states in reciprocal space (qLDOS) and the fully unfolded band structure. This provides an intuitive and valid approach not only for periodic, but also for systems with no translational symmetry. By refolding into the primitive Brillouin zone of the pristine crystal we recover the conventional unfolded bands. We implement our algorithm in the SIESTA package and apply it to defects on Si and graphene., Comment: 8 pages, 10 figures

Published
2018
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35. ENHANCED GRAVITROPISM 2 encodes a STERILE ALPHA MOTIF–containing protein that controls root growth angle in barley and wheat

Author

Kirschner, Gwendolyn K., Rosignoli, Serena, Guo, Li, Vardanega, Isaia, Imani, Jafargholi, Altmüller, Janine, Milner, Sara G., Balzano, Raffaella, Nagel, Kerstin A., Pflugfelder, Daniel, Forestan, Cristian, Bovina, Riccardo, Koller, Robert, Stöcker, Tyll G., Mascher, Martin, Simmonds, James, Uauy, Cristobal, Schoof, Heiko, Tuberosa, Roberto, Salvi, Silvio, and Hochholdinger, Frank

Published
2021

41. The aquaculture supply chain in the time of covid-19 pandemic: Vulnerability, resilience, solutions and priorities at the global scale

Author

Mangano, M.C., Berlino, M., Corbari, L., Milisenda, G., Lucchese, M., Terzo, S., Bosch-Belmar, M., Azaza, M.S., Babarro, J.M.F., Bakiu, R., Broitman, B.R., Buschmann, A.H., Christofoletti, R., Dong, Y., Glamuzina, B., Luthman, O., Makridis, P., Nogueira, A.J.A., Palomo, M.G., Dineshram, R., Sanchez-Jerez, P., Sevgili, H., Troell, M., AbouelFadl, K.Y., Azra, M.N., Britz, P., Carrington, E., Celić, I., Choi, F., Qin, C., Dionísio, M.A., Dobroslavić, T., Galli, P., Giannetto, D., Grabowski, J.H., Helmuth, B., Lebata-Ramos, M.J.H., Lim, P.T., Liu, Y., Llorens, S.M., Mirto, S., Pećarević, M., Pita, C., Ragg, N., Ravagnan, E., Saidi, D., Schultz, K., Shaltout, M., Tan, S.H., Thiyagarajan, V., and Sarà, G.

Published
2022
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44. Recommendations of the Mexican College of Rheumatology for the management of psoriatic arthritis

Author

Casasola-Vargas, Julio, Flores-Alvarado, Diana, Silveira, Luis H., Sicsik-Ayala, Sandra, Reyes-Cordero, Greta, Villanueva Quintero, Guadalupe, Amaya Guerra, Mario, Reyes Orozco, Sara G., Zazueta Montiel, Beatriz E., Hernández-Paz, Roberto, Mendoza-Fuentes, Angélica, Bernard-Medina, Ana G., López Rodriguez, Alejandra, Barbosa Cobos, Rosa E., Burgos-Vargas, Rubén, and Pacheco-Tena, César

Published
2021
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45. Recomendaciones del Colegio Mexicano de Reumatología para el manejo de la artritis psoriásica

Author

Casasola-Vargas, Julio, Flores-Alvarado, Diana, Silveira, Luis H., Sicsik-Ayala, Sandra, Reyes-Cordero, Greta, Villanueva Quintero, Guadalupe, Amaya Guerra, Mario, Reyes Orozco, Sara G., Zazueta Montiel, Beatriz E., Hernández-Paz, Roberto, Mendoza-Fuentes, Angélica, Bernard-Medina, Ana G., López Rodriguez, Alejandra, Barbosa Cobos, Rosa E., Burgos-Vargas, Rubén, and Pacheco-Tena, César

Published
2021
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48. Dynamic changes in DICER levels in adipose tissue control metabolic adaptations to exercise

Author

Brandão, Bruna B., Madsen, Søren, Rabiee, Atefeh, Oliverio, Matteo, Ruiz, Gabriel P., Ferrucci, Danilo L., Branquinho, Jéssica L., Razolli, Daniela, Pinto, Silas, Nielsen, Thomas S., Festuccia, William T., Martins, Adriano S., Guerra, Beatriz A., Knittel, Thiago L., Søgaard, Ditte, Larsen, Steen, Helge, Jørn W., Brandauer, Josef, Velloso, Lício A., Emanuelli, Brice, Kornfeld, Jan-Wilhelm, Kahn, Ronald, Vienberg, Sara G., Zierath, Juleen R., Treebak, Jonas T., and Mori, Marcelo A.

Published
2020

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