Results 161 to 170 of about 590,847 (290)

Molecular Electrostatic Potential and Noncovalent Interactions in Derivatives of Group 8 Elements. [PDF]

Angew Chem Int Ed Engl, 2021
Daolio A, Pizzi A, Calabrese M, Terraneo G, Bordignon S, Frontera A, Resnati G.   +6 more
europepmc   +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

Electrostatic potential as a reactivity scoring function in computer-assisted enzyme engineering. [PDF]

FEBS J
Vega A, Planas A, Biarnés X.
europepmc   +1 more source

A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)-A Case Study of the HF and BrCN Molecules. [PDF]

Molecules, 2021
Lipkowski P, Kozłowska J, Bartkowiak W.
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

Protein electrostatic potential Fourier maps calculated using the transferable aspherical atom model and the independent atom model across resolutions. [PDF]

IUCrJ
Kulik M, Dominiak PM.
europepmc   +1 more source

Peculiar Variations of the Electrostatic Potential of Spike Protein N-terminal Domain Associated with the Emergence of Successive SARS-CoV-2 Omicron Lineages. [PDF]

J Infect, 2023
Pascarella S, Ciccozzi M, Benvenuto D, Borsetti A, Cauda R, Cassone A.   +5 more
europepmc   +1 more source

Multifunctional Crushing and Piezoresistive Self‐Sensing in Conductive Epoxy/CNT‐Coated Polyetherimide TPMS Lattices

Advanced Engineering Materials, EarlyView.
This study reports lightweight polyetherimide triply periodic minimal surfaces lattices coated with carbon nanotube‐reinforced epoxy that combine mechanical robustness with self‐sensing. The conformal coating enhances stiffness, strength and energy absorption while enabling reliable strain monitoring.
A. Triay, J. Schneider, P. Harrison, S. Kumar   +3 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]

Small
Jeong S, Sun Z, Cho Y, Yang S, Mai TLH, Yang C.   +5 more
europepmc   +1 more source

Surface Tension Measurement of Ti‐6Al‐4V by Falling Droplet Method in Oxygen‐Free Atmosphere

Advanced Engineering Materials, EarlyView.
In this article, the temperature‐dependent surface tension of free falling, oscillating Ti‐6Al‐4V droplets is investigated in both argon and monosilane doped, oxygen‐free atmosphere. Droplet temperature and oscillation are captured with one single high‐speed camera, and the surface tension is calculated with Rayleigh's formula.
Johannes May, Finn‐Lennard Janthur, Lena Kreie, Michael Müller, Sarah Seffer, Nick Schwarz, Jörg Hermsdorf, Thomas Hassel, Stefan Kaierle, Ludger Overmeyer   +9 more
wiley   +1 more source