Iridium-catalyzed borylation of benzene with diboron was theoretically investigated with the
DFT method, where an iridium(I) boryl complex, Ir(Beg)(NN) 1, and an iridium(III) tris(boryl) …

It is poorly understood how sensory systems memorize the intensity of sensory stimulus,
compare it with a newly sensed stimulus, and regulate the orientation behaviour based on the …

We have reformulated the reference interaction site model self‐consistent‐field (RISM‐SCF)
method to calculate the molecular properties of solute in solutions. The key feature is to …

The direct oxidative coupling of phenylazoles with internal alkynes proceeds efficiently in the
presence of a rhodium catalyst and a copper oxidant accompanied by double or quadruple …

We have developed a three-dimensional (3D) extension of the reference interaction site
model-self-consistent field (RISM-SCF) method to treat the electronic structure of a solvated …

This perspective highlights recent developments in the field of statistical mechanics for
molecular liquids, ie the integral equation (IE) theory, especially focusing on hybrid approaches …

Ruthenium-catalyzed hydrogenation of carbon dioxide to formic acid was theoretically
investigated with DFT and MP4(SDQ) methods, where a real catalyst, cis-Ru(H) 2 (PMe 3 ) 3 , was …

α‐Hydroxy acids (AHAs) such as glycolic acid (GA) and lactic acid (LA) have been reported
to be effective in treating pigmentary lesions such as melasma, solar lentigines, and …

A Wacker oxidation using CuCl/PdCl 2 as a catalyst system was successfully combined with
an enzymatic ketone reduction to convert styrene enantioselectively into 1‐phenylethanol in …

The authors propose the new generation of the reference interaction site model self-consistent
field (RISM-SCF) method for the solvation effect on the electronic structure of a solute …