Results 151 to 160 of about 178,100 (218)

First principles calculation of interface interactions and photoelectric properties of ZnSe/SnSe heterostructure. [PDF]

PLoS One
Zhao YY, Sheng SY.
europepmc   +1 more source

Erratum: Improved First-Principles Calculation of the Third Virial Coeffcient of Helium. [PDF]

J Res Natl Inst Stand Technol, 2020
Garberoglio G, Moldover MR, Harvey AH.
europepmc   +1 more source

NFDI MatWerk Ontology (MWO): A BFO‐Compliant Ontology for Research Data Management in Materials Science and Engineering

Advanced Engineering Materials, EarlyView.
This article presents the NFDI‐MatWerk Ontology (MWO), a Basic Formal Ontology‐based framework for interoperable research data management in materials science and engineering (MSE). Covering consortium structures, research data management resources, services, and instruments, MWO enables semantic integration, Findable, Accessible, Interoperable, and ...
Hossein Beygi Nasrabadi, Ebrahim Norouzi, Kostiantyn Hubaiev, Jörg Waitelonis, Harald Sack   +4 more
wiley   +1 more source

The Effect of Solute Elements Co-Segregation on Grain Boundary Energy and the Mechanical Properties of Aluminum by First-Principles Calculation. [PDF]

Nanomaterials (Basel)
Zhang X, Wan Y, Chen C, Zhang L.
europepmc   +1 more source

Air‐Pressure–Actuated Vibroacoustic Metamaterial With Tunable Bandgap: Design, Modeling, and Characterization

Advanced Engineering Materials, EarlyView.
This article presents the design, modeling, and characterization of air‐pressure–actuated programmable vibroacoustic metamaterials (PVAMM). The study focuses on leveraging air pressure to dynamically tune resonance frequencies for effective noise attenuation.
William Kaal, Michael M. Becker, Sarah C. L. Fischer   +2 more
wiley   +1 more source

Mechanism for Adsorption, Dissociation, and Diffusion of Hydrogen in High-Entropy Alloy AlCrTiNiV: First-Principles Calculation. [PDF]

Nanomaterials (Basel)
Zheng W, Wu L, Shuai Q, Li Z, Wang H, Fu W, Jiang Z, Zhao C, Hua Q.   +8 more
europepmc   +1 more source

Field Report from Collaborative Research Center 1625: Heterogeneous Research Data Management Using Ontology Representations

Advanced Engineering Materials, EarlyView.
A unified research data management framework for heterogeneous materials data is presented. The system integrates multimodal datasets using ontologies and knowledge graphs, enabling interoperability and FAIR (findable, accessible, interoperable, reusable) data principles. By linking data across scales and workflows, it supports reproducible, Artifitial
Doaa Mohamed, Samuel García Vázquez, Behnam Mardani, Victor Dudarev, Alfred Ludwig, Maribel Acosta, Markus Stricker   +6 more
wiley   +1 more source

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, Sang‐Hyeok Lee, Christina Gasper, Martina Freund, Sandra Korte‐Kerzel, Ulrich Kerzel   +5 more
wiley   +1 more source

Influence of Hf Doping on the Oxygen Behaviors on ZrCo(110) Surface Using First-Principles Calculation. [PDF]

Materials (Basel)
Qian R, Habibullah, Ye M, Cen W, Wu C.
europepmc   +1 more source

First-Principles Calculation of ¹H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics. [PDF]

Inorg Chem, 2020
Castro AC, Balcells D, Repisky M, Helgaker T, Cascella M.   +4 more
europepmc   +1 more source