Tag: density functional theory

Laser shock microforming enables transfer-free patterning of graphene on copper foils while simultaneously tailoring local work functions to boost field ...

A newly synthesized series of quinoline-based 1,4-disubstituted 1,2,3-triazole derivatives demonstrated strong theoretical binding affinity against the Mycobacterium tuberculosis enzyme CYP51 ...

Researchers established that zirconium incorporation into lithium nickel oxide cathodes preferentially concentrates at grain surfaces rather than the bulk crystal ...

A newly synthesized sulfonyl chloride-appended oxacalixarene exhibits highly selective fluorescence quenching for 2,4-dinitrotoluene detection down to 5 micromolar alongside low ...

Chemists have synthesized and comprehensively analyzed a high-spin five-coordinate iron(III) octaethylporphyrin complex using single-crystal X-ray diffraction, spectroscopy, and density functional ...

A computational evaluation has identified chromone-phenyl-tetrazole hybrids as potential non-covalent lead candidates targeting the conserved main protease of SARS-CoV-2.

Thermochemical energy storage evaluations demonstrate that iron-lean calcium-iron-manganese perovskites achieve a chemical storage capacity of 53 kilojoules per mole of ...

Researchers modified self-supporting carbon nanotube cathodes with hydroxyl groups to suppress the triiodide shuttle effect and achieve ultralong cycling stability ...

Density functional theory calculations show that surface mid-gap electronic states on silver tungstate lower energetic barriers to drive mild sulfide ...

Researchers synthesized bifunctional catechol-based benzoxazines and evaluated their curing kinetics, thermal stability, antimicrobial activity, and corrosion protection.