Complex dynamics of a particle in an oscillating potential field

In this paper, Mg-doped ZnO nanoparticles were synthesized by the facile sol–gel method. The crystalline structure, characteristic absorption bands and morphology of the obtained Mg-doped ZnO nanoparticles were studied by XRD, FTIR and TEM. The thermal degradation behaviour of the samples was investigated by differential scanning calorimetry (DSC) and thermogravimetry (TG). The effect of Mg concentrations and annealing temperatures on the antibacterial properties of the obtained nanoparticles was investigated in detail. The results indicated that doping Mg ions into ZnO lattice could enhance its antibacterial activity. Antibacterial assay demonstrated that Mg-doped ZnO with 7% Mg content annealed at 400 ^°C had the strongest antibacterial activity against Listeria monocytogenes (98.7%). This study indicated that the inhibition rate of ZnO nanoparticles increased with the formation of granular structure and the decrease of ZnO size due to the doping of Mg ions into the ZnO lattice.     

Quality of potential harmonics expansion method for dilute Bose-Einstein condensate

We present and examine an approximate but ab initio many-body approach, viz., potential harmonics expansion method (PHEM), which includes two-body correlations for dilute Bose-Einstein condensates. Comparing the total ground state energy for three trapped interacting bosons calculated in PHEM with the exact energy, the new method is shown to be very good in the low density limit which is necessary for achieving Bose-Einstein condensation experimentally.      

Solvent Effects on the Photophysical Properties of a Donor–acceptor Based Schiff Base

Journal of Fluorescence - In this work, a donor–acceptor substituted aromatic system ((E)-N-((E)-3-(4 (dimethylamino)phenyl) allylidene)-4-(trifluoromethyl) benzenamine (DPATB) has been...     

A quick accelerating microwave-assisted sustainable technique: permutated spiro-casing for imaging experiment

Molecular Diversity - A quick access tool for the one-pot, chromatography-free synthesis of the diversified dihydrospiro[indeno[1,2-b]pyridine-4,3′-indoline or...     

Reactions of Alkynes with [RuCl(cyclopentadienyl)] Complexes: The Important First Steps

Cyclopentadienyl–ruthenium half‐sandwich complexes with η²‐bound alkyne ligands have been suggested as catalytic intermediates in the early stages of Ru‐catalyzed reactions with alkynes. We show that electronically unsaturated complexes of the formula [RuCl(Cp^)(η²‐RC≡CR′)] can be stabilized and crystallized by using the sterically demanding cyclopentadienyl ligand Cp^ (Cp^=η⁵‐1‐methoxy‐2,4‐tert‐butyl‐3‐neopentyl‐cyclopentadienyl). Furthermore we demonstrate that [RuCl₂(Cp^)]₂ is an active and regioselective catalyst for the [2+2+2] cyclotrimerization of alkynes. The first elementary steps of the reaction of mono(η²‐alkyne) complexes containing {RuCl(Cp*)} (Cp*=η⁵‐C₅Me₅) and {RuCl(Cp^)} fragments with alkynes were investigated by DFT calculations at the M06/6‐31G* level in combination with a continuum solvent model. Theoretical results are able to rationalize and complement the experimental findings. The presence of the sterically demanding Cp^ ligand increases the activation energy required for the formation of the corresponding di(η²‐alkyne) complexes, enhancing the initial regioselectivity, but avoiding the evolution of the system towards the expected cyclotrimerization product when bulky substituents are present. Theoretical results also show that the electronic structure and stability of a metallacyclic intermediate is strongly dependent on the nature of the substituents present in the alkyne.     

Multiple emissions of benzil at room temperature and 77 K and their assignments from ab initio quantum chemical calculations

Multiple emissions have been observed from benzil under different conditions in solutions at room temperature as well as in low temperature glass matrices at 77 K. Low temperature emission has been monitored in rigid matrices frozen under different conditions of illumination. Steady state and time-resolved results together with the ab initio quantum chemical calculations provide, for the first time, the assignments of the different fluorescence bands to the different geometries and∕or electronic states of the fluorophore molecule. It is revealed that the skew form of benzil emits from the first (S(1)) as well as the second excited singlet (S(2)) states depending on the excitation wavelength, while the relaxed transplanar conformer fluoresces only from the S(1) state. The yet unexplored emission band peaking at around 360 nm has been assigned to originate from the S(2) state. Ab initio calculations using the density functional theory at B3LYP∕6-31G?? level corroborate well with the experimental observations.     

Application of potential harmonic expansion method to BEC: Thermodynamic properties of trapped23Na atoms

We adopt the potential harmonics expansion method for anab initio solution of the many-body system in a Bose condensate containing interacting bosons. Unlike commonly adopted mean-field theories, our method is capable of handling two-body correlation properly. We disregard three- and higher-body correlations. This simplification is ideally suited to dilute Bose Einstein condensates, whose number density is required to be so small that the interparticle separation is much larger than the range of two-body interaction to avoid three- and higher-body collisions, leading to the formation of molecules and consequent instability of the condensate. In our method we can incorporate realistic finite range interactions. We calculate energies of low-lying states of a condensate containing²³Na atoms and some thermodynamical properties of the condensate.     

Pristine and BN doped graphyne derivatives for UV light protection

This report aims to explore the possibility of using graphyne derivatives as UV‐light protector. Boron (B) and nitrogen (N) atoms are systematically substituted into the structures, and we find that BN‐substituted analogs exhibit distinct characteristics compared with their parent two‐dimensional structure. Due to the presence of BN at different sites, the optical band gap is tuned from infrared to UV via visible region depending on substitution sites. These findings will lead the way to utilize these BN doped structures in various optoelectronic applications such as in hybrid solar cell, electroluminescence cell, light emitting cell, and as selective electromagnetic radiation absorber. The origin of this tunable optical response and band gap is explained in the light of partial density of states analysis and electron density distribution. The presence of strong absorption peak in UV region indicates that these materials may be used as an excellent candidate for UV light protection. © 2015 Wiley Periodicals, Inc.