Search results for " Molecular*"
showing 10 items of 14081 documents
Assessment of Physical and Chemical Stability of Different Magnesium Compounds in Tablets
2020
Modern lifestyle, excessive chemicalization of agricultural products, excessive processing and refining of food, cause a decrease in daily intake of magnesium, cation with an extremely important role in prevention and treatment of many diseases. As a result, there arises the need for extra magnesium intake in the form of dietary supplements. In this study were evaluated the physical and chemical stability of magnesium-containing tablets, depending on the active compound and the excipients used. Magnesium tablets in the form of orotate, lactate, citrate, oxide and hydroxide were taken into study and physical and chemical stability were observed over the validity period, at 6 and at 12 month…
Targeted Drug Delivery in Plants: Enzyme‐Responsive Lignin Nanocarriers for the Curative Treatment of the Worldwide Grapevine Trunk Disease Esca
2019
Abstract Nanocarrier (NC)‐mediated drug delivery is widely researched in medicine but to date has not been used in agriculture. The first curative NC‐based treatment of the worldwide occurring grapevine trunk disease Esca, with more than 2 billion infected plants causing a loss yearly of $1.5 billion, is presented. To date, only repetitive spraying of fungicides is used to reduce chances of infection. This long‐term treatment against Esca uses minimal amounts of fungicide encapsulated in biobased and biodegradable lignin NCs. A single trunk injection of <10 mg fungicide results in curing of an infected plant. Only upon Esca infection, ligninolytic enzymes, secreted by the Esca‐associated fu…
Drug Delivery in Plants: Targeted Drug Delivery in Plants: Enzyme-Responsive Lignin Nanocarriers for the Curative Treatment of the Worldwide Grapevin…
2019
In article number 1802315, Jochen Fischer, Frederik R. Wurm, and co‐workers report the first nanocarrier‐mediated drug delivery in plants. Enzyme‐degradable lignin nanocarriers are injected into the trunks of grapevine plants. They release a fungicide selectively inside of the plants and are able to cure the worldwide fungal plant disease Esca for the first time. This strategy will reduce the extensive spraying of pesticides in agriculture. Image credit: Katharina Maisenbacher.
Plasma Dynamics Characterization for Improvement of Resonantly Enhanced Harmonics Generation in Indium and Tin Laser-Produced Plasmas
2022
R.A.G. is grateful to H. Kuroda for providing the access to the laser facility. As a Center of Excellence, the Institute of Solid State Physics at the University of Latvia received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement no. 739508, project CAMART².
Photoelectron emission experiments with ECR-driven multi-dipolar negative ion plasma source
2017
Photoelectron emission measurements have been performed using a 2.45 GHz ECR-driven multi-dipolar plasma source in a low pressure hydrogen discharge. Photoelectron currents induced by light emitted from ECR zone and H− production region are measured from Al, Cu, Mo, Ta, and stainless steel (SAE 304) surfaces as a function of microwave power and neutral hydrogen pressure. The total photoelectron current from the plasma chamber wall is estimated to reach values up to 1 A for 900 W of injected microwave power. It is concluded that the volumetric photon emission rate in wavelength range relevant for photoelectron emission is a few times higher in arc discharge. peerReviewed
VUV emission spectroscopy combined with H- density measurements in the ion source Prometheus I
2016
“Prometheus I” is a volume H− negative ion source, driven by a network of dipolar electron cyclotron resonance (ECR; 2.45 GHz) modules. The vacuum-ultraviolet (VUV) emission spectrum of low-temperature hydrogen plasmas may be related to molecular and atomic processes involved directly or indirectly in the production of negative ions. In this work, VUV spectroscopy has been performed in the above source, Prometheus I, both in the ECR zones and the bulk (far from ECR zones and surfaces) plasma. The acquired VUV spectra are correlated with the negative ion densities, as measured by means of laser photodetachment, and the possible mechanisms of negative ion production are considered. The well-e…
Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory An Efficient Tool for Analyzing Plasmonic Excitations
2017
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT approaches based on, e.g., the Casida equations, RT-TDDFT appears, however, lacking efficient analysis methods. This applies in particular to a decomposition of the response in the basis of the underlying single-electron states. In this work, we overcome this limitation by developing an analysis method for obtaining the Kohn-Sham electron-hole decomposition in RT-TDDFT. We demonstrate the equivalence between the developed method and the Casida approach by a be…
Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys
2017
We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn-Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13-81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consi…
A Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt-Ru Alloys
2017
We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn–Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13–81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consi…
Noncovalent axial I∙∙∙Pt∙∙∙I interactions in platinum(II) complexes strengthen in the excited state
2021
Abstract Coordination compounds of platinum(II) participate in various noncovalent axial interactions involving metal center. Weakly bound axial ligands can be electrophilic or nucleophilic; however, interactions with nucleophiles are compromised by electron density clashing. Consequently, simultaneous axial interaction of platinum(II) with two nucleophilic ligands is almost unprecedented. Herein, we report structural and computational study of a platinum(II) complex possessing such intramolecular noncovalent I⋅⋅⋅Pt⋅⋅⋅I interactions. Structural analysis indicates that the two iodine atoms approach the platinum(II) center in a “side‐on” fashion and act as nucleophilic ligands. According to c…