L2,3 spectra of Cu(II) complexes have been simulated by means of time dependent DFT. Besides the agreement between theory and experiment, the adopted approach provided further insights into the use of the Cu(II) L3-edge intensity and position to investigate the Cu-ligand symmetry-restricted covalency and the ligand-field strength.

With the view of achieving a better performance in task assignment and load-balancing, top-level designed forecasting system for predicting computational times density-functional theory (DFT)/time-dependent DFT (TDDFT) calculations is presented. The time assumed as intrinsic property molecule. Based on this assumption, established using “reinforced concrete”, which combines cheminformatics, sev...

A combined molecular dynamics (MD) simulation and density functional theory (DFT) calculations were used to investigate the effect of acetonitrile (ACN) solution on absorption charge transfer in a D205 indoline dye at interface TiO2 nanoparticle. DFT carried out estimate equilibrium geometry small Ti30O62H4-anatase nanoparticle derive interaction parameters for bidentate binding TiO2. series co...

In this article, we present a consistent derivation of a density functional theory (DFT) based embedding method which encompasses wave-function theory-in-DFT (WFT-in-DFT) and the DFT-based subsystem formulation of response theory (DFT-in-DFT) by Neugebauer [J. Neugebauer, J. Chem. Phys. 131, 084104 (2009)] as special cases. This formulation, which is based on the time-averaged quasi-energy form...

We report how closely the Kohn-Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory (DFT) functionals, respectively, correspond to the negative ionization potentials (-IPs) and electron affinities (EAs) of a test set of molecules. We also report how accurately the HOMO-LUMO gaps of these methods predict the low...

The binding within the ethene-argon and formaldehyde-methane complexes in the ground and electronically excited states is studied with equation of motion coupled cluster theory (EOM-CCSD), second-order Møller-Plesset perturbation theory (MP2) and density functional theory with dispersion corrections (DFT-D). Electronically excited states are studied within MP2 and Kohn-Sham DFT formalisms by ex...

The standard method for spectrum analysis in digital signal processing (DSP) is the discrete Fourier transform (DFT), typically implemented using a fast Fourier transform (FFT) algorithm. However, there are applications that require spectrum analysis only over a subset of the N center frequencies of an N-point DFT. A popular, as well as efficient, technique for computing sparse DFT results is t...

In this paper, using the tight-binding model, we extend the real-space renormalization group method to time-dependent Hamiltonians. We drive the time-dependent recursion relations for the renormalized tight-binding Hamiltonian by decimating selective sites of lattice iteratively. The formalism is then used for the calculation of the local density of electronic states for a one dimensional quant...

The density functional theory (DFT) method combined with B3LYP and B3PW91 hybrid were utilized for geometrical optimization, vibrational frequencies electronic spectral study. levels of the time dependent-DFT 6–311+G(d, p) basis set have been used to determine highest occupied molecular orbital (HOMO) – lowest unoccupied (LUMO) energies, absorption wavelengths, properties (total energy gap) 4-(...

Two new 1,8-naphthalimides (NI), emitting yellow-green or blue fluorescence depending on the type of substituents at C-4 position, have been synthesized and characterized. Their basic photophysical characteristics investigated in organic solvents different polarities. ability to detect metal ions (Ag+, Cu2+, Zn2+ Ca2+, Mg2+, Ni2+, Fe3+) has studied DMF solution. The amino (NI1) alkoxy (NI2) fun...