A single-atom Ni catalyst is utilized for the first time in catalytic transfer hydrogenation of furfural to furfuryl alcohol.

Cu is known as one of the harmful tramp elements in recycled Fe. In the present work, the effects of Cu on Fe grain boundary (GB) embrittlement have been investigated by first-principles tensile tests. Because the Fe-Cu bonds are rather isotropic and the effects due to their difference in atomic size are negligibly small, the GB atomic structure prior to straining is little changed by Cu segreg...

The multipolar atom model, constructed by transferring the charge-density parameters from an experimental or theoretical database, is considered to be an easy replacement of the widely used independent atom model. The present study on a new crystal structure of quercetin monohydrate [2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate], a plant flavonoid, determined by X-ray d...

The excited-state intramolecular H-atom transfer reactions of hypocrellins B and A are compared with those of calphostin C. On the basis of the results of transient absorption measurements and ab initio quantum mechanical calculations, it is concluded that large-amplitude conformational changes are coupled to the Hatom transfer in calphostin C, just as they are in hypocrellins A and B. The calc...

atom transfer radical polymerization (atrp) of styrene was carried out at 105°c and a monte carlo simulation was employed to model the system. the variations of monomer conversion, the initiator concentration, average molecular weight, and molecular weight distribution were evaluated as the reaction proceeded. according to the results obtained, for similar reaction time, monomer conversion is h...