A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …

A thorough energy benchmark study of various density functionals (DFs) is carried out with
the new GMTKN30 database for general main group thermochemistry, kinetics and …

An important focus for innovation in photodynamic therapy (PDT) is theoretical
investigations. They employ mostly methods based on Time-Dependent Density Functional …

Computational approaches are crucial to risk assessment and pollution prevention of newly
synthesized compounds prior to large-scale production and commercialization …

Vertical and adiabatic singlet and triplet excitation energies of molecular p-type
semiconductors calculated with various DFT functionals and wave-function based …

This work presents findings on using a bio‐nanofluid‐containing Cyrene as a potential bio‐
organic thermal base fluid. The fluid thermal properties can be enhanced with 0.03 vol …

The experimental and theoretical study on the structures and vibrations of 2-[(2-
hydroxyphenyl) carbonyloxy] benzoic acid (abbreviated as HPCBA) are presented. The FT …

Abstract The [Fe (morin) 3] structure represents the first example of a single-crystal x-ray
structure of any metal ion coordinated to a flavonoid. In this case it is iron (III) coordinated to …

Porphyrin and chlorin based compounds possess promising properties to be utilized as
photosensitizers in photodynamic therapy (PDT). However, the photosensitizers available …

Time‐dependent density functional theory is thoroughly benchmarked for the predictive
calculation of UV–vis spectra of porphyrin derivatives. With the aim to provide an approach …