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 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
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
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
Theoretical Design of a Janus-Nanoparticle-Based Sandwich Assay for Nucleic Acids
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23158807
Abstract: Nanoparticles exhibit diverse self-assembly attributes and are expected to be applicable under unique settings. For instance, biomolecules can be sandwiched between dimer nanoparticles and detected by surface-enhanced Raman scattering. Controlling the gap between extremely close… read more here.
Keywords: design janus; based sandwich; theoretical design; janus nanoparticle ... See more keywords