The resonance enhanced ~111! photodissociation spectra of the ~8,0! and ~9,0! bands of the P7/2←S system of FeO have been recorded. From a rotational analysis, the rotational parameters for the S ground state of FeO have been obtained for the first time. The rotational constant B050.502060.0004 cm 21 is derived, giving r051.64360.001 Å. Other molecular parameters determined for the S ground sta...

This work aims to determine structural, crystal properties and molecular spectroscopy of three N-ferrocenylmethyl-N-phenylamide using DFT method. The computed bond lengths, angles dihedral the titled molecules were calculated compared with experimental geometrical parameters, amount positive negative charges Mulliken charge electrostatic potential map (MESP) also investigated. theoretical vibra...

New colorimetric receptors R1 and R2 with varied positional substitution of a cyano and nitro signaling unit having a hydroxy functionality as the hydrogen bond donor site have been designed, synthesized and characterized by FTIR, 1H NMR spectroscopy and mass spectrometry. The receptors R1 and R2 exhibit prominent visual response for F- and AcO- ions allowing the real time analysis of these ion...

Theoretical prediction of electronic spectra of uranium-containing complexes remains quite a challenge for quantum chemistry since it requires an accurate treatment of both correlation and relativistic effects at the same time. While reliable electronic excitation energies can be obtained from correlated wave function approaches that take relativistic effects into account, they are, however, li...

Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus ab initio DFT, creating such approximations involves significant manual intervention and is highly inefficient for high-throughput electronic structure screen...

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...

We discuss the basic concepts of density functional theory (DFT) as applied to materials modeling in the microscopic, mesoscopic and macroscopic length scales. The picture that emerges is that of a single unified framework for the study of both quantum and classical systems. While for quantum DFT, the central equation is a one-particle Schrodinger-like Kohn-Sham equation, the classical DFT cons...

The electronic and optical properties of polythiophene (PT) for polymer light-emitting diodes (PLEDs) were calculated using density functional theory (DFT) time-dependent DFT. We the thiophene PT polymers with degrees polymerization (DP) from 2 to 30 monomers (T1–T30) their derivatives. associated highest occupied molecular orbital (HOMO) energy, lowest unoccupied (LUMO) band gaps, electron orb...

DFT domain based noise reduction algorithms can be effective for noise reduction in various speech processing applications. In general these algorithms apply a noise-PSD dependent estimator to the noisy speech DFT coefficients in order to estimate the clean speech DFT coefficients. Since the noise PSD is unknown in advance, estimation is one of the crucial elements of such a noise reduction sys...