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 ...
Tag: DFT
AI Chatbots Redesign a Plant Molecule to Out-Bind a Gout Drug
Researchers used three AI platforms to structurally modify the natural compound beta-caryophyllene and computationally identified derivatives that bind xanthine oxidase ...
New Thienopyridazine-Thiazole Hybrids Show Potent Anticancer Activity in Early Screening
Chemists in Saudi Arabia have created hybrid thienopyridazine-thiazole molecules, one of which kills colorectal and breast cancer cells in vitro ...
Green Bismuth Catalyst Forges Antimicrobial Pyridopyrimidines in One Pot
Chemists have used an eco-friendly bismuth catalyst to synthesize pyridopyrimidine compounds in high yields, with laboratory tests and extensive computer ...
Titanium Turns Doped Graphene Into a Powerful Trap for Toxic Naphthalene
A new DFT study shows that decorating nitrogen and Group 13 co-doped graphene with titanium dramatically strengthens naphthalene adsorption and ...
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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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