This study spotlights the fundamental insights about the structure and static first hyperpolarizability (b) of a series of 2,4dinitrophenol derivatives (1–5), which are designed by novel bridging core modifications. The central bridging core modifications show noteworthy effects to modulate the optical and nonlinear optical properties in these derivatives. The derivative systems show significan...

The investigation on the structures, stabilities, and magnetism of Ni(m) Al(n) (m = 1-3, n = 1-9) clusters has been made by using first principles. We found some new ground-state structures which had not been found before. These mixed species prefer to adopt three-dimensional (3D) structures starting from four atoms. All the ground-state structures for the Ni-Al clusters are different from thos...

The organic nonlinear optical crystal of Diphenylamine(DPA) has been successfully grown by slow evaporation technique. Functional groups of the Diphenylamine(DPA) were confirmed by FTIR. The optical transmittance of DPA recognized by UV-Vis-NIR studies and the lower cutoff wavelength of the single crystal and thus it could be perfomed as NLO material. The NLO property of the DPA crystal has bee...

If robust spectroscopic techniques are to be developed for the detection and identification of pathogens, one must understand the relevant spectroscopic properties of the target molecules. In this paper, we employ density functional theory (DFT) to study the structural, electronic, vibrational, optical, and magnetic properties of dipicolinic acid (DPA) and its dianion DPA . Our full geometrical...

Present investigation deals with the synthesis and density functional theory study (DFT) of a chalcone derivative; (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CPMPP). The CPMPP has been carried out by reaction 4-methoxyacetophenone 4-chlorobenzalehyde in ethanol at 30 ℃ under ultrasound irradiation. structure synthesized is affirmed on basis FT-IT, 1H NMR 13C NMR. geometry optimi...

This study simulates the cutting of epoxy-based material with Mulliken-Boyce constitutive model using Abaqus package. Two sizes simulation models were established to represent micro- and macro-machining processes. The formation epoxy chips is investigated under various finite element conditions. It found that continuous, serrated, broken chip types in previous experiments can be realised via th...

We examine the possibility that gauge field configurations on stacks of parallel Dp-branes support topological solitons. We give an exhaustive list of possible soliton charges for p ≤ 6. We also discuss how configurations carrying the soliton charges can be constructed from intersecting branes.

By placing theories with Yangian charges on the lattice in the analogue of the St Petersburg school’s approach to the sine-Gordon system, we exhibit the Yangian structure of the auxiliary algebra, and explain how the two Yangians are related.

The conformational study (PES-Potential Energy Scan) has been performed and a minimum energy conformer structure chosen for DFT (Density Functional Theory) exploration on Pioglitazone. Extensive quantum chemical calculations have carried out to investigate the Fourier Transform Infrared (FTIR), Raman (FT-RAMAN) investigation implemented by emerging based B3LYP level with 6-311 ++ G (d, p) basis...

Among the ions classified in Hofmeister series, firstly ranked divalent sulfate anion has strongest hydrating and water-structure making propensity. This unique characteristic actually makes it kosmotropic which causes water molecules to interact each other contributes gain structural stability of its hydrated clusters [SO42−(H2O)n]n = 1−40. In this study, few variably sized microhydrated 1−4, ...