Search results for "Theoretical"

2021

Centaurothamnus maximus (family Asteraceae), is a leafy shrub indigenous to the southwestern Arabian Peninsula. With a paucity of phytochemical data on this species, we set out to chemically characterize the plant. From the aerial parts, two newly identified guaianolides were isolated: 3β-hydroxy-4α(acetoxy)-4β(hydroxymethyl)-8α-(4-hydroxy methacrylate)-1αH,5αH, 6αH-gual-10(14),11(13)-dien-6,12-olide (1) and 15-descarboxy picrolide A (2). Seven previously reported compounds were also isolated: 3β, 4α, 8α-trihydroxy-4-(hydroxymethyl)-lαH, 5αH, 6βH, 7αH-guai-10(14),11(13)-dien-6,12-olide (3), chlorohyssopifolin B (4), cynaropikrin (5), hydroxyjanerin (6), chlorojanerin (7), isorhamnetin (8), …

Essential Oils Extracted from Different Species of the Lamiaceae Plant Family as Prospective Bioagents against Several Detrimental Pests

2020

On the basis of the side effects of detrimental synthetic chemicals, introducing healthy, available, and effective bioagents for pest management is critical. Due to this circumstance, several studies have been conducted that evaluate the pesticidal potency of plant-derived essential oils. This review presents the pesticidal efficiency of essential oils isolated from different genera of the Lamiaceae family including Agastache Gronovius, Hyptis Jacquin, Lavandula L., Lepechinia Willdenow, Mentha L., Melissa L., Ocimum L., Origanum L., Perilla L., Perovskia Kar., Phlomis L., Rosmarinus L., Salvia L., Satureja L., Teucrium L., Thymus L., Zataria Boissier, and Zhumeria Rech. Along with acute to…

Spray-Drying Performance and Thermal Stability of L-Ascorbic Acid Microencapsulated with Sodium Alginate and Gum Arabic

2019

[EN] The potential of sodium alginate (ALG) and gum arabic (GA) as wall polymers for Lascorbic acid (AA) encapsulation as a tool for their preservation against the thermo-oxidative degradation was investigated. The influence of such polymers used as wall material on the AAcontent, size, encapsulation efficiency, encapsulation yield and thermo-oxidative stability were evaluated. The AA-microparticles were obtained using the spray-drying technique. An experimental Taguchi design was employed to assess the influence of the variables in the encapsulation process. The microparticles morphology and size distribution were characterized by scanning electron microscopy and laser diffraction. The the…

Liquid Crystal Phases in Suspensions of Charged Plate-Like Particles

2012

International audience; Anisotropic interactions in colloidal suspensions have recently emerged as a route for the design of new soft materials. Nonisotropic particles can form nematic, smectic, hexatic, and columnar liquid crystals. Although the formation of these phases is well rationalized when excluded volume is solely at play, the role of electrostatic interactions still remains unclear and even less so when particles present a charge heterogeneity, for example, clays. Here, we use Monte Carlo simulations of concentrated suspensions of charged disk-like particles to reveal the role of Coulomb interactions and charge anisotropy underlying liquid crystal formation and structures. We obse…

Electrochemical polymerization of ambipolar carbonyl-functionalized indenofluorene with memristive properties

2019

Abstract Carbonyl-functionalized indenofluorene was electropolymerized with a high faradaic efficiency of 85% and the solid state properties of the resulting polymeric thin films were investigated. They displayed modular optical properties depending on their oxidation state. The approach used for inorganic semiconductors was applied to polyindeonofluorene derivative. Mott-Schottky analysis evidenced a switching from p-type to n-type electrical conduction, suggesting an ambipolar behaviour of the polymer. As an application, flexible organic memristors were fabricated and resistive switching properties were observed.

Vibronic Model for Intercommunication of Localized Spins via Itinerant Electron

2019

In this article, we propose a vibronic pseudo Jahn–Teller model for partially delocalized mixed-valence molecules aimed to describe the magnetic coupling between the localized spins mediated by the delocalized electron. The simplest partially delocalized system that retains the main studied features is assumed to consist of a one-electron mixed-valence dimer, which is connected to the two terminal magnetic ions. The model involves the following key interactions: electron transfer in the spin-delocalized subsystem of a mixed-valence molecule, which is mimicked by a dimeric unit, coupling of the itinerant electrons with the molecular vibrations, and isotropic magnetic exchange between the loc…

Electron Spin Resonance study of charge trapping in α-ZnMoO4 single crystal scintillator

2015

The origin and properties of electron and hole traps simultaneously appearing in a-ZnMoO4 scintillator after X-ray irradiation at low temperatures (T < 35 K) were studied by Electron Spin Resonance (ESR). ESR spectrum of the electron type trap shows pronounced superhyperfine structure due to the interaction of electron spin with nuclear magnetic moments of 95,97Mo and 67Zn lattice nuclei. Considering the nearly tetragonal symmetry of the center this allows us to identify the electron trap as an electron self-trapped at the (Mo(1)O4) 2 complex. Nearly 60% reduction of the spin–orbit coupling at the Mo(1) ion is caused by the overlap of the Mo and ligand oxygen orbitals indicating an essentia…

Loading and release of the complex [Pt(DTBTA)(DMSO)Cl]Cl·CHCl3 with the 2,2′-dithiobis(benzothiazole) ligand into mesoporous silica and studies of an…

2018

Abstract Synthetic delivery systems have great potential for overcoming problems associated with systemic toxicity that accompanies chemotherapy with the use of cisplatin and family of platinum anticancer drugs. Mesoporous silicates have been studied in context of drug delivery and drug targeting. In this paper we report the studies of loading and release of a platinum complex, [Pt(DTBTA)(DMSO)Cl]Cl∙CHCl3 (1) where DTBTA = 2,2′-dithiobis(benzothiazole), that was recently synthesized and structurally characterized. Evaluation in vitro of antitumor activity against a human breast cancer cell line (MCF-7) showed a very potent activity of complex(1). Therefore, we thought to incorporate this co…

NIR-absorbing transition metal complexes with redox-active ligands

2020

Bench top stable transition metal (M = Co, Ni, Cu) complexes with a non-innocent ortho-aminophenol derivative were synthesized by the reaction of metal(II)acetates with a ligand precursor in 2:1 ratio. The solid-state structures reveal the formation of neutral molecular complexes with square planar coordination geometries. The Co(II) and Cu(II) complexes are paramagnetic, whereas the Ni complex is a diamagnetic square planar low-spin Ni(II) complex. All complexes, and Ni(II) complex in particular, show strong absorption in the near-IR region. Peer reviewed

Bit-parallel approximate pattern matching: Kepler GPU versus Xeon Phi

2016

Advanced SIMD features on GPUs and Xeon Phis promote efficient long pattern search.A tiled approach to accelerating the Wu-Manber algorithm on GPUs has been proposed.Both the GPU and Xeon Phi yield two orders-of-magnitude speedup over one CPU core.The GPU-based version with tiling runs up to 2.9 × faster than the Xeon Phi version. Approximate pattern matching (APM) targets to find the occurrences of a pattern inside a subject text allowing a limited number of errors. It has been widely used in many application areas such as bioinformatics and information retrieval. Bit-parallel APM takes advantage of the intrinsic parallelism of bitwise operations inside a machine word. This approach typica…