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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Density functional theory for electrocatalysis
X Liao, R Lu, L ** from the surface of a
material, is a fundamental material surface property with many applications spanning energy …
material, is a fundamental material surface property with many applications spanning energy …
Big data in a nano world: a review on computational, data-driven design of nanomaterials structures, properties, and synthesis
The recent rise of computational, data-driven research has significant potential to accelerate
materials discovery. Automated workflows and materials databases are being rapidly …
materials discovery. Automated workflows and materials databases are being rapidly …
Effective Work Functions of the Elements: Database, Most probable value, Previously recommended value, Polycrystalline thermionic contrast, Change at critical …
H Kawano - Progress in surface science, 2022 - Elsevier
As a much-enriched supplement to the previous review paper entitled the “Effective work
functions for ionic and electronic emissions from mono-and polycrystalline surfaces”[Prog …
functions for ionic and electronic emissions from mono-and polycrystalline surfaces”[Prog …
Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
We have computed the surface energies, work functions, and interlayer surface relaxations
of clean (111),(100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret …
of clean (111),(100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret …
Grand canonical simulations of electrochemical interfaces in implicit solvation models
We discuss grand canonical simulations based on density-functional theory to study the
thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous …
thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous …
Metal oxide semiconductor-based core-shell nanostructures for chemiresistive gas sensing: A review
H Long, Y Li, K Chai, W Zeng - Sensors and Actuators B: Chemical, 2024 - Elsevier
Metal oxide semiconductor (MOS)-based core-shell nanostructures with the unique
structural and synthetic superiority have been universally applied for the chemiresistive gas …
structural and synthetic superiority have been universally applied for the chemiresistive gas …
Anisotropic work function of elemental crystals
The work function is a fundamental electronic property of a solid that varies with the facets of
a crystalline surface. It is a crucial parameter in spectroscopy as well as materials design …
a crystalline surface. It is a crucial parameter in spectroscopy as well as materials design …