Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows
Advanced Engineering Materials, EarlyView.A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba +5 more
wiley +1 more source
3D Conjugated Nonflat Biphenyl Side Chains: Their Exclusive Role in Inducing Negative Electrostatic Potential in Efficient Organic Solar Cells. [PDF]
SmallJeong S +5 more
europepmc +1 more source
Fingerprinting the Ammonia Synthesis Pathway Using Spatiotemporal Electrostatic Potential Distribution of Intermediates. [PDF]
ACS Omega, 2021 Li J, Shen X, Pan Y, Peng Z.
europepmc +1 more source
Advanced Engineering Materials, EarlyView.We develop a data‐driven method to derive the mathematical expressions of the Flory–Huggins interaction parameter χ for the swelling behavior of temperature–responsive hydrogels. Starting from initial assumptions of χ, our workflow combines Bayesian optimization, Flory–Rehner theory, and symbolic regression to generate candidate χ expressions.
Yawen Wang +2 more
wiley +1 more source
Artistic anti-counterfeiting with a pH-responsive fluorescent ink using DFT and molecular electrostatic potential mapping insights. [PDF]
Sci RepTohamy HS.
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Current Status and Challenges in Data Collection for Aerospace Coatings Deposited by Plasma Spraying
Advanced Engineering Materials, EarlyView.An innovative approach has been integrated into the GRENAT project to optimize plasma spraying and coating performance. Raw materials are accelerated and melted in the plasma generated by torches, creating coatings. Monitoring sensors collect process data which are combined with ex situ characterization data.
Lila Randriamananjara +8 more
wiley +1 more source
Insights on Regioselective Synthesis of Fused Thiazoles: Density Functional Theory Calculations, Local Reactivity Indices, and Molecular Electrostatic Potential Analysis. [PDF]
ChemistryOpenAl-Hazmi GH +8 more
europepmc +1 more source
Modular Critical Element Recycling Platform Using a Nanoporous Additively Manufactured Gyroid
Advanced Engineering Materials, EarlyView.A modular recycling platform integrates 3D‐printed nanoporous gyroid structures to enable efficient critical element recovery. This system utilizes a hierarchical architecture, combining macroscopic channels with polymerization‐induced nanoscale porosity. By systematically tuning structural wall thickness and resin formulation, the platform achieves an
Xiangyu Gao +6 more
wiley +1 more source
AI/ML-Driven DPP-4 Inhibitor Predictor (d4p_v1) for Enhanced Type 2 Diabetes Mellitus Management: Insights Into Chemical Space, Fingerprints, and Electrostatic Potential Maps. [PDF]
Arch Pharm (Weinheim)Manhas A, Dutta R, Piotto S, Amin SA.
europepmc +1 more source
A Practical Noise2Noise Denoising Pipeline for High‐Throughput Raman Spectroscopy
Advanced Engineering Materials, EarlyView.A lightweight and reproducible denoising pipeline for high‐throughput Raman spectroscopy is introduced, based on a 1D convolutional autoencoder trained with a Noise2Noise strategy. Using only repeated short‐exposure acquisitions, the method suppresses stochastic noise without reference spectra, enabling reliable spectral reconstruction while preserving
David Martin‐Calle +5 more
wiley +1 more source