Results 81 to 90 of about 2,147,957 (198)

Mechanisms of enhanced performance in Zr4+/Ta5+ codoped rutile–TiO2 ceramics via broadband dielectric spectroscopy

Scientific Reports
Aliovalent dopant codoped rutile–TiO2 materials have garnered attention due to their excellent performance properties, characterized by low loss tangent (tanδ), high dielectric permittivity (ε′), and stable ε′ over a broad temperature range.
Yasumin Mingmuang, Narong Chanlek, Masaki Takesada, Viyada Harnchana, Wirat Jarernboon, Pairot Moontragoon, Pornjuk Srepusharawoot, Ekaphan Swatsitang, Prasit Thongbai   +8 more
doaj   +1 more source

Automated computation of materials properties

, 2018
Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials.
Agapito L.A., Ashcroft N.W., Carrete J., Daams J.L.C., Frisch M.J., Hahn T., Hart G.L.W., Leibfried G., Maradudin A.A., Nye J.F., Scheffler M., Schroers J., Villars P.   +12 more
core   +1 more source

Automated generation of structure datasets for machine learning potentials and alloys

npj Computational Materials
We propose a strategy for generating unbiased and systematically extendable training data for machine learning interatomic potentials (MLIP) for multicomponent alloys, called Automated Small SYmmetric Structure Training or ASSYST.
Marvin Poul, Liam Huber, Jörg Neugebauer   +2 more
doaj   +1 more source

Organisational Abstractions for the Analysis and Design of Multi-Agent Systems

, 2000
The architecture of a multi-agent system can naturally be viewed as a computational organisation. For this reason, we believe organisational abstractions should play a central role in the analysis and design of such systems.
Jennings, N. R., Wooldridge, M., Zambonelli, F.   +2 more
core   +3 more sources

Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations

npj Computational Materials
We report high throughput computational screening for magnetic ground state order in 2D materials. The workflow is based on spin spiral calculations and yields the magnetic order in terms of a two-dimensional ordering vector Q. We then include spin-orbit
Joachim Sødequist, Thomas Olsen
doaj   +1 more source

Calibration of a Low-Cost Methane Sensor Using Machine Learning

Sensors
In order to combat greenhouse gas emissions, the sources of these emissions must be understood. Environmental monitoring using low-cost wireless devices is one method of measuring emissions in crucial but remote settings, such as peatlands.
Hazel Louise Mitchell, Simon J. Cox, Hugh G. Lewis   +2 more
doaj   +1 more source

Computer-aided molecular design

Computer-Aided Design, 1985
Abstract Computer-aided molecular design has come of age. In the pharmaceutical and fine chemical industries computer graphics techniques allied to theoretical calculations are proving successful in suggesting to synthetic chemists molecules which will merit synthesis in terms of desired specific properties.
openaire   +2 more sources

A Low-Cost Sensor Network for Monitoring Peatland

Sensors
Peatlands across the world are vital carbon stores. However, human activities have caused the degradation of many sites, increasing their greenhouse gas emissions and vulnerability to wildfires.
Hazel Louise Mitchell, Simon J. Cox, Hugh G. Lewis   +2 more
doaj   +1 more source

Computational fluid dynamics: Transition to design applications [PDF]

The development of aerospace vehicles, over the years, was an evolutionary process in which engineering progress in the aerospace community was based, generally, on prior experience and data bases obtained through wind tunnel and flight testing. Advances
Bhateley, I. C., Bradley, R. G., Howell, G. A.   +2 more
core   +1 more source

Molecular Dynamics Study of Conformational Changes of Tankyrase 2 Binding Subsites upon Ligand Binding

ACS Omega, 2021
Yoshinori Hirano, Noriaki Okimoto, Shigeo Fujita, Makoto Taiji   +3 more
doaj   +1 more source