Results 101 to 110 of about 482,288 (257)
The Interoperability Challenge in DFT Workflows Across Implementations
Advanced Intelligent Discovery, EarlyView.Interoperability and cross‐validation remain major challenges in the computational materials science. In this work, we introduce a common input/output standard that enables internal translation across multiple workflow managers—AiiDA, PerQueue, Pipeline Pilot, and SimStack—while producing results in a unified schema.
Simon K. Steensen +13 more
wiley +1 more source
An Autonomous Large Language Model‐Agent Framework for Transparent and Local Time Series Forecasting
Advanced Intelligent Discovery, EarlyView.Architecture of the proposed large language model (LLM)‐based agent framework for autonomous time series forecasting in thermal power generation systems. The framework operates through a vertical pipeline initiated by natural language queries from users, which are processed by the LLM Agent Core powered by Llama.cpp and a ReAct loop with persistent ...
William Gouvêa Buratto +5 more
wiley +1 more source
Advanced Intelligent Systems, Volume 7, Issue 3, March 2025.Quantitative phase maps of single cells recorded in flow cytometry modality feed a hierarchical architecture of machine learning models for the label‐free identification of subtypes of ovarian cancer. The employment of a priori clinical information improves the classification performance, thus emulating the clinical application of liquid biopsy during ...
Daniele Pirone +11 more
wiley +1 more source
Angewandte Chemie, EarlyView.Epimer discrimination remains challenging due to subtle NMR differences. Here, we propose a methodology based on 13C‐RCSA and RDC anisotropic parameters, enabling the assignment of two flexible tetraprenyltoluquinol epimers (1a and 1b) with remote stereoclusters.
Juan Carlos C. Fuentes‐Monteverde +6 more
wiley +2 more sources
American Journal of Agricultural Economics, EarlyView.Abstract Discrete choice experiments are increasingly being used to estimate land managers' willingness to accept participation in incentive‐based environmental programs. This is a specific application of discrete choice experiments: the estimation of willingness to accept for a private good (program participation) where respondents have to make trade ...
Anastasio J. Villanueva +2 more
wiley +1 more source
A Borane Sandwich Analogue of Ferrocene
Angewandte Chemie, EarlyView.The first ferrocene analogue with two boron‐based ligands is identified through a global exploration of the FeB10H20 potential energy surface. The η5,η5‐Fe(B5H10)2 complex emerges as the global minimum, showing that metal coordination inverts borane stability and enables aromatic boron rings inaccessible in isolation.
Viviana Roman‐Ventura +8 more
wiley +2 more sources
Border harm and affective injustice: The politics of anger at the Melilla border, Spain
American Journal of Community Psychology, EarlyView.Abstract This article examines protests in a detention center in Melilla, Spain—a site where structural violence intersects with the everyday harms of confinement. Adopting a justice and dignity‐centered perspective, we analyze grassroots forms of resistance emerging at the border. The study focuses on the protests of Tunisian migrants and explores the
Corina Tulbure
wiley +1 more source
Light and Dark Cycles Control the Structural Evolution of Photoresponsive Supramolecular Systems
Angewandte Chemie, EarlyView.Here, we report a photoswitchable synthetic peptide that, under light energy cycles, exhibits supramolecular polymorphism coupled to darkness‐driven structural self‐selection. We demonstrate that light sustains a transient assembled state in the form of helical nanoribbons, hindering the system from undergoing a transition to the disassembled state ...
Alejandro Méndez‐Ardoy +6 more
wiley +2 more sources
American Journal of Industrial Medicine, EarlyView.ABSTRACT Introduction Firefighters may experience occupational exposure to per‐ and polyfluoroalkyl substances (PFAS). Volunteer firefighters make up 65% of the US fire service, but their serum PFAS profiles have not been well characterized. This study aims to (1) describe PFAS serum profiles among US volunteer firefighters from 9 states enrolled in ...
Katherine A. Lubina +16 more
wiley +1 more source
Angewandte Chemie, EarlyView.The impact of C‐3 fluorination on the synthesis and conformation of alginate oligosaccharides is investigated. A C‐3‐fluoro mannuronic acid building block is generated and shown to react with high β‐selectivity. Automated glycan assembly enables access to uniquely fluorinated mannuronic acid alginates where deoxyfluorination is shown not to perturb the
Sean T. Evans +10 more
wiley +2 more sources