Ceria-rich cobalt ferrite on MoS2 nanosheets lifts supercapacitor capacitance and durability
A ternary MoS2/cobalt ferrite/ceria nanocomposite with 40 mol% ceria reached 1141.41 F g−1 at 1.8 A g−1 and retained 97.1% ...
Tag: DFT
Computer-designed P3CPenT molecules point to better perovskite solar cell materials
A computational study designed three P3CPenT-based donor–acceptor molecules whose calculated energy gaps, visible-light absorption and theoretical efficiency descriptors outperform the ...
Cesium-Doped Perovskite Shows Stable Structure and Strong Nonlinear Optical Response
A combined experimental and computational study reports a phase-stable cesium-doped MAPbI3 perovskite with low microstrain, high external quantum efficiency, and ...
Harmal-Plant Extract Yields Stable Copper-Zinc Oxide Nanocomposite With Antimicrobial Activity
A Peganum harmala leaf extract was used to synthesize a CuO-ZnO nanocomposite that inhibited bacterial and fungal growth in laboratory ...
Choosing the Right Functional Reshapes Predictions for Two Organic Semiconductor Models
A comparative DFT and TD-DFT study shows that calculated electronic and optical properties of PVK monomer and p-terphenyl models depend ...
Strain and Gate Voltage Tune Light Response in Graphene–MXene Model
A new computational study predicts that one percent tensile strain more than doubles the bandgap of a graphene–Ti₃C₂O₂ MXene heterostructure ...
Computational Screening Points to Tungsten-Modified Carbon Nitride for HCN Capture
A DFT-based mini-review identifies tungsten-modified graphitic carbon nitride, with an adsorption energy of -3.104 eV, as the strongest computational candidate ...
Tropical Tree Bark Compounds Show Promise Against Oral Bacteria in Early Study
A preliminary study found that aqueous Spondias mombin bark extract inhibited growth of oral bacterial isolates in a concentration-dependent manner, ...
Massive Dataset Accelerates Metal-Organic Framework Screening for Direct Air Capture
Scientists have released the Open DAC 2025 dataset, comprising nearly 60 million DFT calculations for gas adsorption in 15,000 metal–organic ...
Halogenated Azabicyclo Hydrazones Show Strong Antimicrobial Activity in Lab Tests
Newly synthesized fluorinated azabicyclo–benzohydrazone compounds showed stronger-than-standard antibacterial and antifungal activity in laboratory assays, with halogen substitution emerging as the ...
-
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!