Search results for "LV"
showing 10 items of 13520 documents
Thermal stability of magnetic characteristics of Co/Ag/Fe and Co/Ag/Fe20Ni80 spin-valve structures
2017
Abstract We investigated the thermal stability of magnetic characteristics of Co/Ag/Fe and Co/Ag/Fe 20 Ni 80 spin-valve structures. Thin film systems were obtained with the help of sputtering method. For the first type of systems two particular thicknesses ( d ML = 3 and 20 nm) and different disposition of magnetic layers (ML) were used. For the second type different thickness of Ag ( d NML ) spacer layer was used. The research of the crystal structure was performed with the transmission electron microscope. The results demonstrate that every investigated as-deposited sample does not include solid solutions, intermetallic compounds or impurities. It has been found that among the spin-valve…
Compact setup for spin-, time-, and angle-resolved photoemission spectroscopy.
2020
Review of scientific instruments 91(6), 063001 (2020). doi:10.1063/5.0004861
Sub-nanosecond excitonic luminescence in ZnO:In nanocrystals
2019
The financial support of research European Union ERA.NET RUS_ST20170-51 . This work was partly supported by Russian Foundation for Basic Research, Russia , project No. 18-52-76002 . The sample preparation was carried out as part of SFERA II project -Transnational Access activities ( European Union 7th Framework Programme Grant Agreement N3126430 ).
FOC with Resolver Implementation for PMSM Drives by Using a Low Cost Atmel SAM3X8E Microcontroller
2020
The aim of this paper is the low-cost experimental implementation of a field oriented control strategy for a Permanent Magnet Synchronous Motor (PMSM) by using an Atmel SAM3X8E microcontroller, mounted on an Arduino DUE board. In this electrical drive for PMSM, a resolver is used in order to measure the rotor position and speed: Therefore, the low-cost Arduino DUE performs not only FOC algorithm and phase currents data acquisition, but also a resolver-To-digital converter process, rotor position and speed data acquisition, and resolver signals management. The code has been implemented in the open source Arduino IDE, using C language, whereas the control and plot visualization interfaces hav…
Structural, electronic and energetic effects in heterocyclic fluorene derivatives fused with a fulvene unit
2019
Abstract A set of 36 heterocyclic (B, N and O) fluorene (C) derivatives fused in nine ways with fulvene ring have been analyzed by means of different local aromaticity criteria. Molecular geometry of analyzed compounds were optimized at B3LYP/6-311++G(2d,2p) level of theory. The evaluation of the local aromaticity has been carried out through the use of the geometry-based harmonic oscillator model of aromaticity (HOMA) and the magnetism-based zz‐component of the nucleus independent chemical shifts calculated 1 A above the ring center (NICS1zz) indices as well as one aromaticity index derived from the Quantum Theory Atoms in Molecules (QTAIM), i.e. the para-delocalization index (PDI). Additi…
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
2016
International audience; A fully polarizable implementation of the hybrid Quantum Mechanics/Molecular Mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent 1 relaxation of both the MM induced dipoles and the QM electronic density is used for ground state energies and extended to electronic excitations in the framework of Time-Dependent Density Functional Theory combined with a state specific response of the classical part. An application to the calculation of the solvatochromism of the pyridinium N-phenolate betaine dye used to define the solvent ET30 scale is presented. Th…
Origin of Enzymatic Kinetic Isotope Effects in Human Purine Nucleoside Phosphorylase
2017
Here we report a study of the effect of heavy isotope labeling on the reaction catalyzed by human purine nucleoside phosphorylase (hPNP) to elucidate the origin of its catalytic effect and of the enzymatic kinetic isotope effect (EKIE). Using quantum mechanical and molecular mechanical (QM/MM) molecular dynamics (MD) simulations, we study the mechanism of the hPNP enzyme and the dynamic effects by means of the calculation of the recrossing transmission coefficient. A free energy surface (FES), as a function of both a chemical and an environmental coordinate, is obtained to show the role of the environment on the chemical reaction. Analysis of reactive and nonreactive trajectories allows us …
Unravelling the kinetics and molecular mechanism of the degenerate Cope rearrangement of bullvalene
2020
The kinetics and molecular mechanism of the gas phase degenerate Cope rearrangement (DCR) of bullvalene have been investigated by applying quantum mechanical calculations. Highly accurate energies (CBS-QB3 and CBS-APNO) and RRKM calculations were employed to study the kinetics and ‘fall-off’ behavior. It was found that the DCR of bullvalene (C3v) occurs through a bishomoaromatic transition structure (C2v) with an energy barrier of ∼49 kJ mol−1. The calculated activation energy and enthalpy were in good agreement with the available values in the literature, but lower than those of common Cope rearrangement; this result is related to the high stabilization energy due to the interaction of the…
pKa at Quartz/Electrolyte Interfaces.
2016
Acidity of silanol sites at the crystalline quartz/aqueous electrolyte (NaCl, NaI, KCl) interfaces are calculated from ab initio molecular dynamics simulations. pKa’s are found to follow a combination of the cationic and anionic Hofmeister series in the order pKa(neat solution) < pKa(NaCl) < pKa(NaI) < pKa(KCl), in agreement with experimental measurements. Rationalization of this ranking is achieved in terms of the microscopic local solvation of the protonated silanols and their conjugated bases, the silanolates SiO–. The change in the pKa is the result of both water destructuring by alkali halides, as well as of the specific cation/SiO– interaction, depending on the electrolyte. M…
A solvent-directed stereoselective and electrocatalytic synthesis of diisoeugenol.
2018
A stereoselective and electrocatalytic coupling reaction of isoeugenol has been reported for the first time in a 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP)/boron-doped diamond (BDD) electrode system. This particular C-C bond formation and diastereoselectivity is driven by a solvate interaction between the radical species and another isoeugenol molecule. Due to an electrocatalytic cycle, only understoichiometric amounts of charge are necessary. Since electric current is directly employed as the oxidant, the reaction is metal and reagent-free. In addition, the electrolysis can be conducted in a very simple undivided beaker-type cell under constant current conditions. Therefore, the protocol is …