With the recent occurrence of the 30 th anniversary of the first quantum mechanical
continuum solvent code (Rinaldi D, Rivail JL (1973) Theor Chim Acta 32: 57), it seems like …

In this review, we have demonstrated several applications of newly-developed in
situ/operando liquid flow cells for the transmission XAS (X-ray absorption spectroscopy) …

Solvent effect is one of the effective pathways to regulate the fluorescence emission spectra
of carbon dots (CDs). In this work, the solvent effect on fluorescence emission of CDs with …

Natural bond orbital and reduced density gradient isosurface analyses have been carried
out on the water multimers of order n= 1-9 and twenty-five complexes of Pyridine (Py) with …

Adsorption of pollutants onto photocatalyst surface plays a critical role in the efficacy of
photocatalytic oxidation (PCO) technology for air purification applications. In this article, gas …

The entire ultraviolet-visible absorption spectrum of benzophenone in water is studied and
compared with the same spectrum in gas phase. Five transitions are considered, and the …

This overview of photocatalytic purification/deodorization of indoor air using TiO2 includes
four parts. First, considering that TiO2 exposed to indoor air–which contains several …

Applications of quantum chemistry have evolved from single or a few calculations to more
complicated workflows, in which a series of interrelated computational tasks is performed. In …

The accuracy of existing density functional methods for describing the noncovalent
interaction energies in small water clusters is investigated by testing 25 density functionals …

We investigate the performance of two discrete solvent models in connection with density
functional theory (DFT) for the calculation of molecular properties. In our comparison we …