High-Entropy Alloys Trade Hydrogen Capacity for Practical Storage Performance
A review finds that high-entropy hydrogen-storage alloys offer a tunable trade-off between capacity, speed and reversibility, with multiphase designs and ...
Tag: density functional theory
Computations favor aluminum nanoclusters for isoproterenol delivery
Computations found that isoproterenol binds favorably to Al₁₂N₁₂ and Al₁₂O₁₂ nanoclusters and that the loaded complexes dock more strongly to ...
Integrating machine learning, density functional theory, and molecular dynamics for smart corrosion inhibitor design: a critical review
A critical review finds that integrating machine learning, quantum chemistry, molecular dynamics and experiments could accelerate corrosion-inhibitor design, but weak ...
New crystalline berberine salt characterized by spectroscopy and quantum chemistry
A laboratory study synthesized a 1:1 crystalline berberine–2-sulfobenzoate salt and characterized its hydrogen bonding, vibrational shifts and computationally predicted reactivity.
In silico study identifies two benzofuran candidates for selective MAO-B inhibition
A multilayered in silico study of 37 synthesized benzofuran derivatives nominated compounds 10 and 16 as candidates for selective MAO-B ...
Study reports aqueous one-pot 1,3-oxazine synthesis with nano-eggshell/B(III) catalyst and DFT
A laboratory study reports aqueous one-pot synthesis of naphthooxazines with a nano-eggshell/B(III) catalyst, supported by characterization and density functional theory ...
Nickel-doped Mn2O3 catalyst activates PMS to remove bisphenol A in laboratory tests
In laboratory tests, an optimized nickel-doped Mn2O3 catalyst activated PMS to remove 93.56% of bisphenol A within eight minutes at ...
Sulfur-vacancy SnS2–MXene prototype reaches 58.33 Wh kg−1
A laboratory asymmetric supercapacitor using a sulfur-vacancy-engineered SnS2–Ti3C2Tx MXene cathode reached 58.33 Wh kg−1 and retained about 96% of its ...
Trinuclear palladium complex reduces chitosan’s optical band gap in experimental composite study
An experimental materials study found that a trinuclear palladium complex lowered chitosan’s optical band gap from 5.52 eV to 2.65 ...
Spectroscopy and DFT characterize methyl 6-bromo-2-naphthoate
Spectroscopy and density functional theory provided the first reported characterization of methyl 6-bromo-2-naphthoate, including distinct vibrational modes, anharmonic bands and ...
-
Mothers who receive childcare support from maternal grandparents show more parental warmth, finds NTU Singapore study
-
University of Seville Breaks 120-Year-Old Mystery, Revises a Key Einstein Concept
-
Bee body mass, pathogens and local climate influence heat tolerance
-
Researchers record first-ever images and data of a shark experiencing a boat strike
-
Groundbreaking Clinical Trial Reveals Lubiprostone Enhances Kidney Function
Embark on a thrilling journey of discovery with Scienmag.com—your ultimate source for cutting-edge breakthroughs. Immerse yourself in a world where curiosity knows no limits and tomorrow’s possibilities become today’s reality!