Spectroscopic, Electronic and Optical Properties of 4-Nitroimidazole using DFT Calculations

Theoretical and experimental vibrational spectra of 4-nitroimidazole were studied by FTIR, FT-Raman spectroscopic techniques and density functional theory (DFT) method. The contributions of the different modes to each wavenumber were confirmed using total energy distribution (TED). The optimized parameters and thermodynamic properties of 4-nitroimidazole have been computed. The charge transfer interactions of the molecule were explained from the small value of HOMO-LUMO energy gap. The NBO analysis, Mulliken’s plot and MEP studies of the molecule have also been reported.

Acquiring the Symplectic Operator Based on Pure Mathematical Derivation then Verifying It in the Intrinsic Problem of Nanodevices

The symplectic algorithm can maintain the symplectic structure and intrinsic properties of the system, its cumulative error is small and suitable for multi-step calculation. At present, the widely accepted symplectic operators are obtained by solving the Hamilton equation based on artificial definitions and assumptions in advance. There are inevitable dispersion errors. We solve the equation by pure mathematical derivation without any artificial limitations and assumptions. The way to accurately obtain high-precision symplectic operators greatly reduces the dispersion error from the beginning. The numerical solution of the one-dimensional Schrödinger equation for describing the intrinsic problem of nanodevices is used as an application environment to compare the total energy distribution of the particle wave function in the box, thus verifying the properties of the Symplectic Operator based on Pure Mathematical Derivation by comparing with Finite-Difference Time-Domain (FDTD) and the widely accepted symplectic operator.

Spectral investigations, inhibition efficiency analysis and a TD-DFT study on tuning the light harvesting efficiency (LHE) of heterocyclic 5-nitro-1,3-benzodioxole as a photosensitizer for dye sensitized solar cells (DSSCs)

The vibrational wavenumber of 5-nitro-1,3-benzodioxole (NBD) are obtained and the complete assignments are performed on the basis of the total energy distribution (TED) of the vibrational modes.

Hydrogen adsorption on Pd(133) surface

An approach based on measurements of the total energy distribution (TED) of field emitted electrons is used in order to examine properties of the Pd(133) from the aspect of hydrogen adsorption. The most favourable sites offered to a hydrogen atom to be adsorbed are indicated and an attempt to ascribe the peaks of the enhancement factor R in the TED spectrum to the specific adsorption sites is made.

GRAVITATIONAL ENERGY–MOMENTUM DENSITY IN BIANCHI TYPE II SPACE–TIMES

In this paper, using Einstein, Landau and Lifshitz's energy–momentum complexes both in general relativity and teleparallel gravity, we calculate the total energy distribution (due to matter and fields, including gravitation) associated with locally rotationally symmetric (LRS) Bianchi type II cosmological models. We show that energy densities in these different gravitation theories are the same, so they agree with each other. We obtain the result that the total energy is zero. This result agrees with previous works of Cooperstock and Israelit, Rosen, Johri et al., Banerjee and Sen, Vargas, Aydogdu and Saltı. Moreover, our result supports the viewpoints of Albrow and Tryon.