Tag: density functional theory

Computer simulations show that scandium doping and tensile strain can tune two-dimensional C12N8 nanosheets for record CO2 capture, revealing a ...

Quantum simulations show that single-layer, hydroxyl-terminated NiOOH nanoparticles cut the overpotential for water oxidation to 0.57 volts by combining geometric ...

A new computational Perspective argues that flavonoids, exemplified by the soy isoflavone daidzein, are a largely untapped and rationally designable ...

Using density functional theory, researchers designed eight triphenylamine–benzothiophene donor molecules, with the best candidate predicted to reach 28 percent power ...

A new review argues that green and hybrid corrosion inhibitors have proven their chemistry but must now demonstrate standardized, field-credible ...

New research reveals that electrolyte anions form interfacial ion pairs with adsorbed ammonium ions, explaining a fundamental trade-off between capacitance ...

Researchers have grown wafer-scale monolayer boron carbon nitride with record-setting p-type transistor performance, filling a critical gap in the materials ...

Researchers have unveiled an Optimize-to-Optimize machine-learning workflow that uses rules distilled from 275 stable low-entropy chloride double perovskites to guide ...

Researchers have trained a machine learning interatomic potential on more than 50,000 quantum-calculated configurations of calcium silicate hydrate, enabling near-DFT-accuracy ...

A comprehensive DFT and TD-DFT study has mapped the conjugated electronic structure of the antiviral compound methisazone, linking its donor-acceptor ...