Investigating the impact of microhydration on excited-states and electronic excitation properties biomolecules has remained one important yet challenging aspects science because complexity developing models. However, with advent computational chemistry methods such as TD-DFT, many useful insights about energy excited-state nature can be explored. Accordingly, in our study, we have incorporated ...

By means of a multistep synthetic procedure a dimanganese complex has been prepared, in which a N,N'-bridging pyrazolate ligand spans two CpMn(CO)(2) subunits in a highly preorganized chelate arrangement. The Xray crystallographic analyses of the Mn(I)Mn(I) complex K(+)1(-) and of its non-chelate precursor complex elucidate details of the molecular structure, in particular an unusual pyrazolate...

This paper reformulates a time-discontinuous finite element method (TD-FEM) based on a new class of shape functions, called complex Fourier hereafter, for solving two-dimensional elastodynamic problems. These shape functions, which are derived from their corresponding radial basis functions, have some advantages such as the satisfaction of exponential and trigonometric function fields in comple...

A D-A-d-type hole transport material (HTM) was chosen for perovskite solar cells (PSCs) based on dicyanofluoranthene core with meta-methoxyl substitutions (BTF6) and different substitutes were introduced onto the fluoranthene of BTF6 instead cyano (CN) groups. The optical emission absorption spectra, reorganization energy, stability, solubility, mobility examined using density functional theory...

Abstract Optical spectroscopy (UV-vis and fluorescence spectroscopy) is sensitive to the chemical environment conformation of fluorophores therefore, serves as an ideal probe for solvent responses. Tyrosine kinase inhibitors (TKI) such AG-1478 epidermal growth factor receptor (EGFR) when containing a quinazolinamine scaffold are fluorophores. It is, however, very important benchmark density fun...