Tag: DFT calculations

Chinese researchers report that copper catalysts prepared by a formic acid reduction method, especially on silica supports, deliver superior performance ...

Chemists in Berlin and Korea have devised a halide abstraction protocol that finally delivers heteroleptic silylium ions without the substituent ...

Researchers report a one-step skeletal editing reaction that converts readily available oxetanes into thietanes using thiourea, enabling direct oxygen-to-sulfur atom ...

Two anthracene-based fluorescent probes developed at the Indian Institute of Technology selectively detect salicylaldehyde through non-covalent OH-pi interactions that completely ...

A new review argues that fluorescent metal-ion probes succeed or fail based on whether their photophysical mechanism matches the electronic ...

Researchers have synthesized quaternary (RuMoVNb)Se2 alloy nanosheets that achieve near-platinum hydrogen evolution performance across the full pH range by combining ...

By swapping every valine in the protein GB1 for fluorinated analogues, researchers used fluorine-19 NMR, three-bond coupling constants and gamma ...

Researchers show that simply slowing the cooling rate during synthesis transforms sodium manganese oxide cathodes, locking in stacking faults and ...

Researchers built an ultralight CeO2/MXene carbon aerogel modeled on the infrared-sensing organs of the Melanophila acuminata beetle, achieving a record ...

Researchers synthesized petal-like bismuth sulfide nanostructures that achieve record-setting charge storage in potassium hydroxide electrolyte, combining experiments with DFT simulations ...