Nitrogen and Oxygen Team Up to Shrink the Gap in Carbon Quantum Dots
A first-principles DFT study shows that nitrogen and oxygen co-doping, together with carboxylic acid functionalization, narrows the electronic gap of ...
Tag: HOMO-LUMO gap
Quantum Chemistry Reveals Hidden Power of a Fluorinated Sulfonamide Molecule
A comprehensive DFT study of the fluorinated triazolopyrimidine sulfonamide DTPB reveals strong nonlinear optical performance, stable delocalized electronic structure, and ...
Ancient Turkey Red Dye Alizarin Emerges as Safe, Sustainable Colorant for Toys
Quantum chemical calculations show that the historic natural dye alizarin combines vivid orange-red color, structural stability, and a favorable predicted ...
Quantum Calculations Reveal Why a 50-50 Fluoropolymer Mix Makes the Strongest Ferroelectric Plastic
A new density functional theory study shows that the ferroelectric copolymer P(VDF-co-TrFE) reaches its maximum single-chain dipole and polarization near ...
Quantum simulations point the way to purer deep-blue OLED molecules
A density functional theory study of seven chrysene-based molecules identifies the computational methods and structural design rules needed to create ...
Rhenium-Palladium Nanoalloy Clusters Reveal Magic Stability and Solar Promise in New Quantum Study
A new density functional theory study identifies a magic-number five-atom rhenium-palladium cluster with exceptional stability and suggests the nanoalloys could ...
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Mothers who receive childcare support from maternal grandparents show more parental warmth, finds NTU Singapore study
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University of Seville Breaks 120-Year-Old Mystery, Revises a Key Einstein Concept
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Bee body mass, pathogens and local climate influence heat tolerance
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Researchers record first-ever images and data of a shark experiencing a boat strike
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Groundbreaking Clinical Trial Reveals Lubiprostone Enhances Kidney Function
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