Results 231 to 240 of about 1,349,139 (282)

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

Density Functional Theory calculations employed to describe the transport of medical gases. [PDF]

Med Gas Res
de Oliveira Sobrinho HH, Eising R, Wrasse EO.   +2 more
europepmc   +1 more source

Deterministic Detection of Single Ion Implantation

Advanced Engineering Materials, EarlyView.
Focused ion beam implantation with high detection efficiencies will enable the rapid and scalable fabrication of advanced spin‐based technologies such as qubits. This work presents the detection efficiencies of a wide range of ions implanted into solid‐state hosts, with efficiencies of >90% recorded for ion species and substrate combinations of ...
Mason Adshead, Lok Kan Wan, Maddison Coke, Janet Jacobs, Nicholas F. L. Collins, Mark C. Rosamond, Richard J. Curry   +6 more
wiley   +1 more source

Adsorption and Sensing Behavior of Pristine, P-Doped, and Al-Doped Boron Nitride Nanosheets Toward Toxic Hydrogen Fluoride Gas: Insights from Density Functional Theory Analysis. [PDF]

ChemistryOpen
Siddique N, Daymond RD, Fahim MHS, Golder UJ, Roy D, Roman AA, Ahmed MT.   +6 more
europepmc   +1 more source

Additive Manufacturing of Continuous Fibre Reinforced Composites: Process, Characterisation, Modelling, and Sustainability

Advanced Engineering Materials, EarlyView.
Additive manufacturing provides precise control over the placement of continuous fibres within polymer matrices, enabling customised mechanical performance in composite components. This article explores processing strategies, mechanical testing, and modelling approaches for additive manufactured continuous fibre‐reinforced composites.
Cherian Thomas, Amir Hosein Sakhaei
wiley   +1 more source

Density functional theory study of mechanical, thermal, and thermodynamic properties of zinc-blende CdS and CdSe. [PDF]

Sci Rep
Edossa TG.
europepmc   +1 more source

Density functional theory insights into the solvent effect on the binding energies of Cd²⁺ in functionalized MOFs. [PDF]

RSC Adv
Hoa VT.
europepmc   +1 more source

Structure of racemic calcium 5-methyl-tetra-hydrofolate trihydrate from synchrotron powder diffraction data and density functional theory. [PDF]

Acta Crystallogr E Crystallogr Commun
Salazar JK, Kaduk JA.
europepmc   +1 more source

The Mechanism of the Rappe Rearrangement─A Stereochemical Investigation Using Density Functional Theory. [PDF]

J Org Chem
Sommer TJ, Rzepa HS.
europepmc   +1 more source

Boron, Titanium, and Calcium Doped Graphene Monolayers for Alzheimer's Disease Biomarker Detection: A Density Functional Theory Study. [PDF]

ACS Omega
Zhou L, Luo X.
europepmc   +1 more source