Crystal Symmetry Revealed as Hidden Architect of Zirconia’s Electronic and Optical Behavior
A new first-principles study shows how the symmetry reduction from cubic to monoclinic zirconia lifts electronic degeneracy and produces strong ...
Tag: density functional theory
Phantom Pores: How Nitrogen Gas Tricks Scientists Measuring Carbon Materials
Researchers show that ultranarrow peaks in pore size distributions of nitrogen-doped carbons are artefacts of specific gas adsorption at atomically ...
Potassium Nickel Hydride Emerges as a Room-Temperature Hydrogen Storage Contender
A new computational study shows that the complex hydride K2NiH6 can store hydrogen densely and release it near room temperature ...
Grass Extract Blocks Chloride Corrosion in Duplex Stainless Steel
Researchers in India have shown that an extract of munj grass protects duplex stainless steel 2205 from chloride-induced corrosion in ...
Raman Spectral Overtones Reveal NiO2, Not NiOOH, on Nickel Anodes
In situ Raman spectroscopy and calculations reveal that bands once assigned to superoxides on nickel anodes actually arise from NiO2 ...
Fragment-Growing Strategy Targets Elusive S1′ Pocket to Unlock Selective MMP-9 Cancer Inhibitors
Researchers in Hyderabad report an in silico fragment-based pipeline that grows small-molecule hits into the non-conserved S1′ pocket of MMP-9, ...
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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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