Theoretical design of a strain-controlled nanoporous CN membrane for helium separation
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.01.017
Abstract: Abstract Designing an efficient membrane for He purification is quite crucial in scientific and industrial applications. Ultrathin membranes with intrinsic pores are highly desirable for gas purification because of their controllable aperture and homogeneous hole… read more here.
Keywords: strain controlled; design strain; membrane; strain ... See more keywords
A theoretical design of some silole-based dibenzothiophene-S,S-dioxide semiconducting compounds for red phosphorescence
Sign Up to like & getrecommendations! Published in 2018 at "Organic Electronics"
DOI: 10.1016/j.orgel.2017.12.051
Abstract: Abstract A series of molecular organic semiconductors constituting of two side groups R, R = silole or silole-benzene, attached symmetrically to a central dibenzothiophene-S,S-dioxide unit were theoretically designed as host materials in red phosphorescence. Their electronic and… read more here.
Keywords: theoretical design; dibenzothiophene dioxide; red phosphorescence;
Theoretical design of new cyclopentadithiophene-based organic semiconductors with tunable nature and performance
Sign Up to like & getrecommendations! Published in 2019 at "Synthetic Metals"
DOI: 10.1016/j.synthmet.2019.116196
Abstract: Abstract Eight cyclopentadithiophene (CPD) based semiconductors are designed by moving phenyl/fluorine-phenyl groups from α to β positions of thiophenes of CPD. The semiconductor performances of these CPD derivatives with Cs and C2 symmetry (termed as… read more here.
Keywords: cpd; theoretical design; organic semiconductors; design new ... See more keywords
Theoretical Design of Thorium Nitride MXenes.
Sign Up to like & getrecommendations! Published in 2024 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.4c02726
Abstract: Actinides with 5f6d7s valence orbitals feature special physicochemical properties different from those of the other elements. Actinide-based two-dimensional (2D) materials combine the distinctive physics of actinides with the quantum size effect of 2D materials, but… read more here.
Keywords: chemistry; design thorium; nitride mxenes; thorium nitride ... See more keywords
Theoretical Design of a New Allosteric Switch and Fluorescence Chemosensor Double Functional Devices of Aza-Crown Ether
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.6b10228
Abstract: A novel molecular device (trans-azobenzene embedded N-(11-pyrenyl methyl)aza-21-crown-7) with double functional devices was designed on the basis of theoretical calculations. Pyrenyl methyl covalently bonded to aza-21-crown-7 at the nitrogen position interacting with a series of… read more here.
Keywords: new allosteric; theoretical design; double functional; design new ... See more keywords
Theoretical Design of Stable Pentacoordinate Boron Compounds
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.1c06415
Abstract: Through theoretical computations, we found that boron can form thermodynamically stable pentacoordinate compounds. Pentacoordinate boron (penta-B) is just hypercoordinate but not hypervalent because it forms only four covalent bonds, of which at least one is… read more here.
Keywords: design stable; stable pentacoordinate; theoretical design; pentacoordinate boron ... See more keywords
Glass-Bonded Monazite Waste Forms for Lanthanide and Actinide Immobilization: From Theoretical Design to Scale-Up Production and Characterization
Sign Up to like & getrecommendations! Published in 2025 at "ACS Omega"
DOI: 10.1021/acsomega.5c03993
Abstract: The development of nuclear waste forms for both existing and future nuclear wastes is critical to ensuring global environmental safety. This study focuses on waste management from molten salt reactors, where fuel exists in a… read more here.
Keywords: waste; glass; theoretical design; production ... See more keywords
Theoretical design of porous dodecagonal germanium carbide (d-GeC) monolayer
Sign Up to like & getrecommendations! Published in 2023 at "RSC Advances"
DOI: 10.1039/d2ra07841d
Abstract: Porous nanosheet materials have recently emerged as attractive candidates to serve as nanofiltration membranes. Through first-principles calculations based on density functional theory (DFT) calculations, we propose a new porous dodecagonal GeC (d-GeC) monolayer. We show… read more here.
Keywords: gec monolayer; theoretical design; porous dodecagonal; monolayer ... See more keywords
Theoretical Design and Experimental Realization of Fe3+-Doped Dual-Band Near-Infrared Garnet Phosphors
Sign Up to like & getrecommendations! Published in 2025 at "Inorganic Chemistry Frontiers"
DOI: 10.1039/d4qi02523g
Abstract: Cr3+-free near-infrared (NIR) phosphors based on Fe3+ have garnered extensive attention due to their environmentally friendly and tunable optical properties. However, the reported luminescence predominantly originates from the Fe3+ ion... read more here.
Keywords: realization fe3; fe3 doped; design experimental; experimental realization ... See more keywords
Knowledge, Perceptions and Reporting Practices of Theoretical Design in Causal Observational Epidemiological Studies on the Role of Antibiotic Use in the Occurrence of Asthma in Children
Sign Up to like & getrecommendations! Published in 2023 at "Clinical Epidemiology"
DOI: 10.2147/clep.s378167
Abstract: Abstract Good research is driven by study design encompassing theoretical design, design of data collection and design of data processing. In epidemiological research, theoretical design is based on a functional relationship between the occurrence and… read more here.
Keywords: design causal; design; design data; theoretical design ... See more keywords
Theoretical Design of a Bionic Spatial 3D-Arrayed Multifocal Metalens
Sign Up to like & getrecommendations! Published in 2022 at "Biomimetics"
DOI: 10.3390/biomimetics7040200
Abstract: With the development of micro/nano-optics, metasurfaces are gaining increasing attention working as novel electromagnetic wave control devices. Among which, metalenses have been developed and applied as a typical application of metasurfaces owing to their unique… read more here.
Keywords: spatial arrayed; multifocal metalens; bionic spatial; design bionic ... See more keywords