Recently the developments in the field of II-VI-oxides have been spectacular. Various epitaxial methods has been used to grow epitaxial ZnO layers. Not only epilayers but also sufficiently good-quality multiple quantum wells (MQWs) have also been grown by laser molecular-beam epitaxy (laser-MBE). We discuss mainly the experimental aspect of the optical properties of excitons in ZnO-based MQW heterostructures. Systematic temperature-dependent studies of optical absorption and photoluminescence in these MQWs were used to evaluate the well-width dependence and the composition dependence of the major excitonic properties. Based on these data, the localization of excitons, the influence of exciton-phonon interaction, and quantum-confined Stark effects are discussed. 
The optical spectra of dense excitonic systems are shown to be determined mainly by the interaction process between excitons and biexcitons. The high-density excitonic effects play a role for the observation of room-temperature stimulated emission in the ZnO MQWs. The binding energies of exciton and biexciton are enhanced from the bulk values, as a result of quantum-confinement effects.

Optical Properties of Excitons in ZnO-based Quantum Well Heterostructures

Essential oils are volatile oil-like liquids with a characteristic strong smell and taste. They are formed in plants and are then extracted. Essential oils have extremely strong physiological and pharmacological properties, which are used in the medicine, cosmetics, and food industries. In this study, the molecules caryophyllene oxide, β-pinene, 1,8-cineol, α-cubebene, and β-caryophyllene, which are the molecules with the highest contents in the essential oil of the plant mentioned in the title, were selected and theoretical calculations describing their interactions with water were performed. Because oil–water mixtures are very important in biology and industry and are ubiquitous in nature, quantum chemical calculations for binary mixtures of water with caryophyllene oxide, β-pinene, 1,8-cineol, α-cubebene, and β-caryophyllene were performed using the density functional theory (DFT)/B3LYP method with a basis of 6–31 G (d, p). Molecular structures, HOMO–LUMO energies, electronic properties, reactivity (ELF, LOL, and Fukui), and NCI-RDG and molecular electrostatic potential (MEP) on surfaces of the main components of Phlomis bruguieri Desf. essential oil were calculated and described.

/pdf/molecular-structure-electronic-properties-reactivity-elf-lol-1uk8uy22.pdf

Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri

Being intermediate between small compounds and bulk materials, nanoparticles possess unique properties different from those of atoms, molecules, and bulk matter. In the past two decades, a combination of cluster structure prediction algorithms and experimental spectroscopy techniques was successfully used for exploration of the ground-state structures of pure and metal-doped boron clusters. The fruitfulness of this dual approach is well illustrated by the discovery of intriguing microstructures and unique physicochemical properties such as aromaticity and bond fluxionality for both boron and metal-doped boron clusters. Our review starts with an overview of geometrical configurations of pure boron clusters Bn, which are presented by planar, nanotube, bilayer, fullerene-like and core-shell structures, in a wide range ofnvalues. We consider next recent advances in studies of boron clusters doped with metal atoms paying close and thoughtful attention to modifications of geometric and electronic structures of pure boron clusters by heteroatoms. Finally, we discuss the possibility of constructing boron-based nanomaterials with specific functions from metal-boron clusters. Despite a variety of fruitful results obtained in numerous studies of boron clusters, the exploration of boron-based chemistry has not yet reached its peak. The intensive research continues in this area, and it should be expected that it brings exciting discoveries of intriguing new structures. 

Geometric and electronic diversity of metal doped boron clusters

The spatial electric field effect on the impurity binding energy and self-polarization in a double quantum dot

Effect of solvents on intra- and inter-molecular interactions of oligothiophenes

Based on the effective-mass approximation, the electric field effect on the shallow-donor impurity states in vertical-stacked zinc-blende (ZB) InGaN/GaN multiple-quantum wells (MQWs) is investigated variationally. Numerical results show that if the electric field applied to the right (along the growth direction), the donor binding energy has a maximum value and the position of the maximum value is located inside the left well. Moreover, in the presence of the electric field, the donor binding energy of impurity located at the center of the left well is insensitive to the increment of the barrier width when the barrier width is large. In particular, it is also found that the donor binding energy of impurity located at the center of the left well in the MQWs has a maximum value with the increase in electric field and the critical electric field of the maximum value is reduced when the well width is increased.

Shallow-donor impurity in vertical-stacked InGaN/GaN multiple-quantum wells: Electric field effect

Obtaining effective spontaneous radiative transition channels is a fundamental topic in the preparation of ultracold rovibrational ground states of molecules. Herein, the ranges of prospective transition channels in the NaCs dimer are predicted via exploring the complex energy level structure and transition properties. The potential energy curves of \ensuremath{\Lambda}-$S$ states and \ensuremath{\Omega} states, spectroscopy constants, absolute energies of bound states, and transition information (Frank-Condon factors, lifetimes, transition dipole moments) have been researched. With this purpose, the results of our experiment on binding energies of the ${b}^{3}{\mathrm{\ensuremath{\Pi}}}_{0}{}^{+}$ rovibrational states are analyzed; the transition from the higher (photoassociated) ${}^{1}\mathrm{\ensuremath{\Pi}}$ state to the ground ${X}^{1}{\mathrm{\ensuremath{\Sigma}}}^{+}$ state is discussed. The wavelengths of the two lasers are predicted as 622.8-656.7 nm and 896.3-969.8 nm with the ${B}^{1}{\mathrm{\ensuremath{\Pi}}}_{1}$ and ${c}^{3}{\mathrm{\ensuremath{\Sigma}}}_{1}^{+}$ states, respectively, for the stimulated raman adiabatic passage method. 

Two-photon Raman transition channels of NaCs predicted from 
ab initio
 calculations

Based on the effective-mass approximation, considering the built-in electric field effect due to the spontaneous and piezoelectric polarizations, the ground-state donor binding energy of a hygrogenic impurity in a cylindrical wurzite (WZ) ZnO/MgZnO strained quantum dot (QD) is investigated variationally. Numerical results show that the ground-state donor binding energy is highly dependent on the Mg composition, the impurity positions and the QD size. The built-in electric field also induces an asymmetric distribution of the ground-state donor binding energy with respect to the center of the QD. In particular, it is found that the ground-state donor binding energy is insensible to the dot height when the impurity is located at the right boundary of the WZ ZnO/MgZnO strained QD if the dot height is large.

HYDROGENIC IMPURITY STATES IN WURTZITE ZnO/MgZnO QUANTUM DOT

A series of exohedral actinide borospherenes, An&Bm, and endohedral borospherenes, An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40), have been characterized by density functional theory calculations. The electronic structures, chemical bond topological properties and spectra have been systematically investigated. It was found that An@Bn is more stable than An&Bn in terms of structure and energy, and UB36 in an aqueous solution is the most stable molecular in this research. The IR and UV-vis spectra of An&Bm and An@Bn are computationally predicted to facilitate further experimental investigations. Charge-transfer spectroscopy decomposes the total UV-Vis absorption curve into the contributions of different excitation features, allowing insight into what form of electronic excitation the UV–Vis absorption peak is from the perspective of charge transfer between the An atoms and borospherenes.

/pdf/a-systemic-insight-into-exohedral-actinides-and-endohedral-lffxy8jp.pdf

A Systemic Insight into Exohedral Actinides and Endohedral Borospherenes: An&Bm and An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40)

Production of Ultracold XOH (X = Ca, Sr, Ba) Molecules by Direct Laser Cooling: A Theoretical Study Based on Accurate Ab Initio Calculations

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Shallow-donor impurity in vertical-stacked InGaN/GaN multiple-quantum wells: Electric field effect

Two-photon Raman transition channels of NaCs predicted from ab initio calculations

HYDROGENIC IMPURITY STATES IN WURTZITE ZnO/MgZnO QUANTUM DOT

A Systemic Insight into Exohedral Actinides and Endohedral Borospherenes: An&Bm and An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40)

Production of Ultracold XOH (X = Ca, Sr, Ba) Molecules by Direct Laser Cooling: A Theoretical Study Based on Accurate Ab Initio Calculations