Results 161 to 170 of about 1,038,095 (251)

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, Tushar Singh Thakur, Manuel Dillenz, Johan M. Carlsson, Celso R. C. Rêgo, Eibar Flores, Hamidreza Hajiyani, Felix Hanke, Juan María García Lastra, Wolfgang Wenzel, Nicola Marzari, Tejs Vegge, Giovanni Pizzi, Ivano E. Castelli   +13 more
wiley   +1 more source

Probing Machine Learning Interatomic Potentials on Ion Transport Properties

Advanced Intelligent Discovery, EarlyView.
We perform a systematic benchmark of six state‐of‐the‐art universal machine learning interatomic potentials on their ability to predict ion transport properties in lithium‐ and sodium‐based superionic conductors relevant to all‐solid‐state batteries.
Ogheneyoma Aghoghovbia, Ming Hu, Adji Bousso Dieng   +2 more
wiley   +1 more source

Understanding the role of entropy in designing high-performance thermoelectrics. [PDF]

Sci Adv
Ghosh S, Kwon S, Li W, Mandal D, Nozariasbmarz A, Furton E, Ahn M, Karan SK, Beese AM, Xia Y, Priya S, Poudel B.   +11 more
europepmc   +1 more source

Accelerating Materials Discovery: A Review of Machine Learning in X‐Ray Absorption Spectroscopy

Advanced Intelligent Systems, EarlyView.
This review systematically details how machine learning transforms X‐ray absorption spectroscopy (XAS) analysis. It covers advanced deep learning architectures for structure‐spectra mapping and inverse tasks, while discussing key challenges like the simulation‐to‐reality gap.
Melaku Lake Tegegne, Haodong Yao, Liyuan Wu, Yihe Pang, Fazhi Qi, Lina Zhao   +5 more
wiley   +1 more source

Giant piezoelectric response and electromechanical coupling in AlScN thin films via multi-scale lattice engineering. [PDF]

Nat Commun
Cheng Z, Liu T, Su D, Yang C, Wu C, Liu Y, Sun W, Huang S, Cheng Z.   +8 more
europepmc   +1 more source

Vienna-Fair-The-Central-Market-of-Europe-March-September, Vienna International Fair

VIENNA-FAIR-THE-CENTRAL-MARKET-OF-EUROPE-MARCH-SEPTEMBER, VIENNA INTERNATIONAL FAIR Vienna-Fair-The-Central-Market-of-Europe-March-September, Vienna International Fair ( -

core  

The Presence and Percentage of Circulating Nucleated Red Blood Cells Reveal Distinct Characteristics in Adults With Sickle Cell Disease

American Journal of Hematology, EarlyView.
ABSTRACT Although circulating nucleated red blood cells (cNRBCs) have previously been detected in patients with sickle cell disease (SCD), their prevalence and clinical significance during steady‐state disease have not been established. We retrospectively analyzed 270 adults with an SS or Sβ0‐thalassemia genotype.
Ugo Boccadifuoco, Ivan Lerner, Auria Godard, Luc Darnige, Laure Joseph, Wassim El Nemer, Geoffrey Cheminet, Jean‐Benoit Arlet   +7 more
wiley   +1 more source

Effects of caffeinated chewing gum on prolonged repeated-sprint performance in normobaric hypoxia. [PDF]

Front Nutr
Huang J, Yang Y, Xue R, Xu L, Liu J, Liu J, Cao Y.   +6 more
europepmc   +1 more source

Integrating Genetic Modifier Genotype With Serum Proteomics in Duchenne Muscular Dystrophy Clinical Trials Links LTBP4 Genetic Modifier to IL‐23/CD93 Pathways in Muscle

American Journal of Medical Genetics Part A, EarlyView.
ABSTRACT Genetic modifiers of Duchenne muscular dystrophy (DMD) that alter disease severity or response to therapy have been reported using natural history or registry data sets of older corticosteroid‐treated patients. We tested associations of genetic modifiers on motor function outcomes in young (4 to < 7 years) steroid naïve clinical trial ...
Utkarsh J. Dang, Yuan Fang, Daniele Sabbatini, Elena Pegoraro, Luca Bello, Paula R. Clemens, Michela Guglieri, John van den Anker, Jesse Damsker, Laura Hagerty, Yetrib Hathout, Michael Ziemba, Lauren Morgenroth, Surajit Bhattacharya, Kanneboyina Nagaraju, Jyoti K. Jaiswal, Eric P. Hoffman   +16 more
wiley   +1 more source

Site Density Governs Switching Reactivity Regimes During Aerobic C─H Oxidation in Mn Single‐Atom Photocatalysts

Angewandte Chemie, EarlyView.
Increasing the density of isolated manganese (Mn) atoms in carbon nitride (CNx) photocatalysts does not continuously improve performance. Instead, beyond a critical loading, the polymer support reorganizes, altering charge‐carrier dynamics and oxygen activation while preserving atomic dispersion.
Viktoria Velichko, Agustín de Arriba, Areti Moutsiou, Elisabetta Inico, Andrea Olivati, Berta Pérez‐Román, Jesús López‐Sánchez, Ik Seon Kwon, Andrea Tonelli, Abhijit Roy, Valentina De Renzi, Raul Arenal, Annamaria Petrozza, Carlo Cavallotti, Gianvito Vilé   +14 more
wiley   +2 more sources