A Molecular-Wide and Electron Density-Based Approach in Exploring Chemical Reactivity and Explicit Dimethyl Sulfoxide (DMSO) Solvent Molecule Effects in the Proline Catalyzed Aldol Reaction

Modelling of the proline (1) catalyzed aldol reaction (with acetone 2) in the presence of an explicit molecule of dimethyl sulfoxide (DMSO) (3) has showed that 3 is a major player in the aldol reaction as it plays a double role. Through strong interactions with 1 and acetone 2, it leads to a significant increase of energy barriers at transition states (TS) for the lowest energy conformer 1a of proline. Just the opposite holds for the higher energy conformer 1b. Both the ‘inhibitor’ and ‘catalyst’ mode of activity of DMSO eliminates 1a as a catalyst at the very beginning of the process and promotes the chemical reactivity, hence catalytic ability of 1b. Modelling using a Molecular-Wide and Electron Density-based concept of Chemical Bonding (MOWED-CB) and the Reaction Energy Profile–Fragment Attributed Molecular System Energy Change (REP-FAMSEC) protocol has shown that, due to strong intermolecular interactions, the HN-C-COOH (of 1), CO (of 2), and SO (of 3) fragments drive a chemical change throughout the catalytic reaction. We strongly advocate exploring the pre-organization of molecules from initially formed complexes, through local minima to the best structures suited for a catalytic process. In this regard, a unique combination of MOWED-CB with REP-FAMSEC provides an invaluable insight on the potential success of a catalytic process, or reaction mechanism in general. The protocol reported herein is suitable for explaining classical reaction energy profiles computed for many synthetic processes.     

Combinational Chemotherapy and Photothermal Therapy Using a Gold Nanorod Platform for Cancer Treatment

Multimodal approaches combined with various nanomaterials and advanced techniques have been developed for synergistic cancer treatment. Among various therapies, conventional chemotherapy (CHT) is a direct cancer treatment that can produce unintended side effects due to nonspecific action on both the tumor and normal cells; patient-friendly photothermal therapy (PTT) may be able to treat embedded tumors in vital regions with minimal invasion but does not guarantee complete removal of cancers. However, the combination of CHT-PTT may provide a promising tool for direct cancer treatment with minimal side effects. In this regard, nanostructured materials, such as gold nanorods with tuned size and surface characteristics, are key components designed to enhance the heating capacity and active or passive delivery of drugs to the tumor site. In this review, the pioneering work synergizing CHT and PTT is summarized, and the current state-of-the-art in the development of inorganic and organic nanocomposites for combinational therapy is described.     

Antibacterial Effects of Flavonoids and Their Structure-Activity Relationship Study: A Comparative Interpretation

According to the latest report released by the World Health Organization, bacterial resistance to well-known and widely available antibacterial drugs has become a significant and severe global health concern and a grim challenge to tackle in order to cure infections associated with multidrug-resistant pathogenic microorganisms efficiently. Consequently, various strategies have been orchestrated to cure the severe complications related to multidrug-resistant bacteria effectively. Some approaches involved the retardation of biofilm formation and multidrug-resistance pumps in bacteria as well as the discovery of new antimicrobial agents demonstrating different mechanisms of action. In this regard, natural products namely alkaloids, terpenoids, steroids, anthraquinone, flavonoids, saponins, tannins, etc., have been suggested to tackle the multidrug-resistant bacterial strains owing to their versatile pharmacological effects. Amongst these, flavonoids, also known as polyphenolic compounds, have been widely evaluated for their antibacterial property due to their tendency to retard the growth of a wide range of pathogenic microorganisms, including multidrug-resistant bacteria. The hydroxylation of C5, C7, C3′, and C4′; and geranylation or prenylation at C6 have been extensively studied to increase bacterial inhibition of flavonoids. On the other hand, methoxylation at C3′ and C5 has been reported to decrease flavonoids’ antibacterial action. Hence, the latest information on the antibacterial activity of flavonoids is summarized in this review, with particular attention to the structure–activity relationship of this broad class of natural compounds to discover safe and potent antibacterial agents as natural products.     

Memory Effects in High-Dimensional Systems Faithfully Identified by Hilbert–Schmidt Speed-Based Witness

A witness of non-Markovianity based on the Hilbert–Schmidt speed (HSS), a special type of quantum statistical speed, has been recently introduced for low-dimensional quantum systems. Such a non-Markovianity witness is particularly useful, being easily computable since no diagonalization of the system density matrix is required. We investigate the sensitivity of this HSS-based witness to detect non-Markovianity in various high-dimensional and multipartite open quantum systems with finite Hilbert spaces. We find that the time behaviors of the HSS-based witness are always in agreement with those of quantum negativity or quantum correlation measure. These results show that the HSS-based witness is a faithful identifier of the memory effects appearing in the quantum evolution of a high-dimensional system with a finite Hilbert space.     

One-neutron stripping reactions of <Superscript>11</Superscript>Be and <Superscript>19</Superscript>C on light target

We have calculated the one-neutron absorption cross-section and the longitudinal momentum distribution of the core fragment coming out from the breakup of ¹¹Be and ¹⁹C on ⁹Be target at 63 MeV/A and 88 MeV/A beam energies respectively. The reaction mechanism is treated within the framework of the eikonal approximation. The effective range of the nuclear interaction between the core and the valence neutron within the projectile has been determined by comparing the predicted stripping cross-section with the recently measured one. The effective range for ¹⁹C has been found to be smaller than that for ¹¹Be. It qualitatively indicates that ¹⁹C is slightly more halo than ¹¹Be. The smaller width, predicted as well as measured, of the LMD of ¹⁸C than ¹⁰Be also strengthens this fact. The experimental data concerning the LMD of core fragments have been well represented.      

六角星形MoSe_2双层纳米片的制备及其光致发光性能

采用化学气相沉积法,以三氧化钼作为钼源,硒粉作为硒源,在H_2/Ar气氛下生长出硒化钼纳米片.扫描电镜、X射线衍射表征结果表明,MoSe_2产物呈六角星状,横向尺寸约10μm,具有很好的晶体质量和结构.拉曼光谱表征其结构,确定其为双层纳米片.研究表明,高温反应时间对双层纳米片的生长具有重要的影响.通过对双层纳米片的生长机理的探究,推测其经历了3个生长过程:在高温下,Mo源和Se源被气化成气态分子并发生硒化反应形成晶核;晶核呈三角形外延生长;当反应时间持续增加,在空间位阻效应的影响下,晶体以中心原子岛为核,外延耦合生长出第二层三角形,最终形成六角星状双层纳米片.光致发光光谱结果表明,六角星状MoSe_2双层纳米片在1.53 eV处具有直接带隙和1.78 eV处具有间接带隙,其较宽范围的激发光谱响应预测其在光电探测器件领域具有潜在的应用前景.     

Hopping Transport and Stochastic Dynamics of Electrons in Plasma Layers

We investigate the stochastic dynamics and the hopping transfer of electrons embedded into two‐dimensional atomic layers. First we formulate the quantum statistics of general atom ‐ electron systems based on the tight‐binding approximation and express ‐ following linear response transport theory ‐ the quantum‐mechanical time correlation functions and the conductivity by means of equilibrium time correlation functions. Within the relaxation time approach an expression for the effective collision frequency is derived in Born approximation, which takes into account quantum effects and dynamic effects of the atom motion through the dynamic structure factor of the lattice and the quantum dynamics of the electrons. In the last part we derive Pauli equations for the stochastic electron dynamics including nonlinear excitations of the atomic subsystem. We carry out Monte Carlo simulations and show that mean square displacements of electrons and transport properties are in a moderate to high temperature regime strongly influenced by by soliton‐type excitations and demonstrate the existence of percolation effects (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Impact of subgrid fluid turbulence on inertial particles subject to gravity

Two-phase turbulent flows with the dispersed phase in the form of small, spherical particles are increasingly often computed with the large-eddy simulation (LES) of the carrier fluid phase, coupled to the Lagrangian tracking of particles. To enable further model development for LES with inertial particles subject to gravity, we consider direct numerical simulations of homogeneous isotropic turbulence with a large-scale forcing. Simulation results, both without filtering and in the a priori LES setting, are reported and discussed. A full (i.e. a posteriori) LES is also performed with the spectral eddy viscosity. Effects of gravity on the dispersed phase include changes in the average settling velocity due to preferential sweeping, impact on the radial distribution function and radial relative velocity, as well as direction-dependent modification of the particle velocity variance. The filtering of the fluid velocity, performed in spectral space, is shown to have a non-trivial impact on these quantities.     

STABILITY OF BRIGHT SCREENING-PHOTOVOLTAIC SPATIAL SOLITONS

We present a theoretical analysis of the stability of screening-photovoltaic (SP) spatial solitons in biased photovoltaic-photorefractive materials in the case of neglecting the loss of the material and the effect of diffusion. When an incident optical beam is a SP soliton, this beam propagates along a linear path with its shape kept unchanged. When the maximum amplitude, width and functional form of an incident optical beam are slightly different from those of a SP soliton, the beam reshapes itself and tries to evolve into a solitary wave after a short distance. That is, these SP solitons are stable against small perturbations. However, optical beams that significantly differ from SP soliton solutions tend to experience larger cycles of compression and expansion, and their maximum amplitudes oscillate with propagation distances. The larger the perturbations, the stronger the oscillation.