Tag: DFT

Quantum chemical simulations identify a dinitro-substituted naphthalene chromophore with a record-low energy gap and exciton binding energy as a leading ...

A new computational study reveals that solvent polarity strengthens dual hydrogen bonds and drives a stepwise double proton transfer in ...

A computational study shows that the symmetrical EE isomer of a nitro-substituted bis-Schiff base is the most stable form, exhibits ...

A new density functional theory study shows that iron-centered nitrogen-doped carbon coordination frameworks bind the chemotherapy drug 5-fluorouracil far more ...

An AI-driven inverse design protocol combining a Hammett-encoded neural network with genetic and swarm optimization has uncovered singlet fission candidates ...

Computational simulations show that the citrus flavonoid hesperidin can be paired with technetium for imaging and rhenium for therapy, with ...

New triazine-benzothiazole azo dyes synthesized and screened with DFT show narrow band gaps, balanced charge transport and hyperpolarizabilities several times ...

Researchers used three AI platforms to structurally modify the natural compound beta-caryophyllene and computationally identified derivatives that bind xanthine oxidase ...

Chemists in Saudi Arabia have created hybrid thienopyridazine-thiazole molecules, one of which kills colorectal and breast cancer cells in vitro ...

Chemists have used an eco-friendly bismuth catalyst to synthesize pyridopyrimidine compounds in high yields, with laboratory tests and extensive computer ...