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 ...
Tag: TD-DFT
Computer-Designed Naphthalene Molecules Point to Cheaper, More Efficient Organic Solar Cells
Quantum chemical simulations identify a dinitro-substituted naphthalene chromophore with a record-low energy gap and exciton binding energy as a leading ...
Glowing Thiazole Dyes Show Potent Anticancer and Kinase-Blocking Power
New donor–π–acceptor diphenylamino-thiazole fluorescent dyes combine tunable charge-transfer photophysics with selective cytotoxicity against colon and breast cancer cells and sub-micromolar ...
Computer-Designed Solar Molecules Point to 28 Percent Efficiency
Using density functional theory, researchers designed eight triphenylamine–benzothiophene donor molecules, with the best candidate predicted to reach 28 percent power ...
Hybrid Azo Dyes Show Promise for Solar Cells and Nonlinear Optics
New triazine-benzothiazole azo dyes synthesized and screened with DFT show narrow band gaps, balanced charge transport and hyperpolarizabilities several times ...
Quantum Simulations Reveal the Hidden Electronic Architecture of Methisazone
A comprehensive DFT and TD-DFT study has mapped the conjugated electronic structure of the antiviral compound methisazone, linking its donor-acceptor ...
Common Antihistamine Shows Surprising Optical Talents in Quantum Simulation
A DFT-driven study of the antihistamine hydroxyzine reveals a nonlinear optical response several times stronger than urea, hinting that everyday ...
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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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