This paper has reported some theoretical results for the geometry optimization in ground state (S0) and first excited (S1), frontier molecular orbitals, global chemical reactivity descriptor, states, absorption emission spectra gas phase aqueous solution of protonated Adenosine diphosphate molecule. Also, intramolecular proton transfer process was between O37-H38∙∙∙N13 bonds. Then, obtained hav...

A novel energy decomposition analysis scheme, named DFTB-EDA, is proposed based on the density functional tight-binding method (DFTB/TD-DFTB), which a semi-empirical quantum mechanical Kohn–Sham-DFT for large-scale calculations. In total interaction divided into three terms: frozen density, polarization, and dispersion. Owing to small cost of DFTB/TD-DFTB, DFTB-EDA capable analyzing intermolecu...

Five different Density Functional Theory (DFT) models (ranging from pure GGA to long-range-corrected hybrid functionals) were used to study computationally the nature of the self-trapped electronic states in oligophenylene vinylenes. The electronic excitations in question include the lowest singlet (S1) and triplet (T1(†)) excitons (calculated using Time Dependent DFT (TD-DFT) method), positive...

The influence of the polypyridyl ligand on the photophysics of fac-[Re(CO)3(NN)(bpa)](+), bpa = 1,2-bis-(4-pyridyl)ethane and NN = 1,10-phenanthroline (phen), pyrazino[2,3-f][1,10]-phenanthroline (dpq), and dipyrido[3,2-a:2'3'-c]phenazine (dppz) has been investigated by steady state and time-resolved emission spectroscopy combined with theoretical calculations using time-dependent density funct...

Abstract The main objective of this research was to design non-fullerene acceptors (NFAs) A–D–A framework, using carbazole and benzothiazole derivatives. Density functional theory (DFT) used calculate the geometry optimized structures electronic properties at B3LYP with a 6-311G basis set in gas solvent phase. frontier molecular orbitals (FMO), bandgap, open-circuit voltage (VOC) dipole moments...

Absorption and photoluminescence (PL) properties of silicon (Si) nanocrystals (NCs) covered with dioxide ( SiO 2 ) are fairly well unraveled; corresponding information for nitride Si 3 N 4 coverage is scarce. We elucidate important optical electronic features depending on the embedding dielectric interface defect (dangling bond, DB) properties. Using density functional theory (DFT) time-depende...