Search results for "ROM"
showing 10 items of 37506 documents
High-pressure x-ray-absorption study of GaSe
2002
The III-VI layered semiconductor InSe has been studied by high-pressure single crystal x-ray absorption spectroscopy up to a maximum pressure of 14 GPa. The In-Se distance has been measured in both the low- pressure layered phase and the high-pressure NaCl phase. The bond compressibility in the layered phase is lower than the ``a'' crystallographic parameter compressibility, which implies an increase of the angle between the In-Se bond and the layer plane. Under plausible hypothesis, a description of the evolution of the whole structure with pressure is given. In particular, the intralayer distance is observed to increase with increasing pressure. A plausible precursor defect and a simple m…
Computer-aided analysis and design procedure for rotating induction machine magnetic circuits and windings
2018
The aim of this study is to present a new, accurate, and user-friendly software procedure for the analysis and rapid design of rotating induction machine windings, considering both the electric and the magnetic specifications of the machine itself. This procedure is a valid aid for quick first stage design without the necessity of using finite element method (FEM)-based design procedures. FEM can be used in a second design phase in order to refine the first stage results. The design procedure is hereafter outlined and some examples show its capability.
Electrochemical deposition of aniline derivatives for conductometric gas sensors
2019
International audience; Polymer film of poly(2,3,5,6-tetrafluoroaniline) (PTFA) were electroplated on ITO substrate from acidic medium by chronoamperometry. Electrochemical and morphological characterizations were performed and compared to polyaniline properties similarly coated. It seemed that PTFA film had an irreversible redox response with poor conductivity due to the absence of acid-base doping. This film were then incorporated in a patented device called MSDI heterojunction to perform ammonia sensing in humid atmosphere.
Carbonyl-functionalized quaterthiophenes: a study of the vibrational Raman and electronic absorption/emission properties guided by theoretical calcul…
2011
This work investigates the evolution of the molecular, vibrational, and optical properties within a family of carbonyl-functionalized quaterthiophenes: 5,5'''-diheptanoyl-2,2':5',2'':5'',2'''-quaterthiophene (1), 5,5'''-diperfluorohexylcarbonyl-2,2':5',2'':5'',2'''-quaterthiophene (2), and 2,7-[bis(5-perfluorohexylcarbonylthien-2-yl)]-4H-cyclopenta[2,1-b:3,4-b']-dithiophene-4-one (3). The analysis is performed by Raman and UV/Vis absorption/excitation/fluorescence spectroscopy in combination with density functional calculations. Theoretical calculations show that substitution with carbonyl groups and perfluorohexyl chains induces progressive quinoidization of the π-conjugated backbone in co…
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…
Quasi-RRHO approximation and DFT study for understanding the mechanism and kinetics of nitration reaction of benzonitrile with nitronium ion
2021
Abstract The nitration reaction of benzonitrile with nitronium cation, NO2+, has been studied within the Molecular Electron Density Theory at the MN15-L/aug-cc-pVTZ level of theory. For this electrophilic aromatic substitution (EAS) reaction, three regioisomeric reaction paths have been studied. Quasi-RRHO approximation was applied to consider the vibrational contribution to entropy and correct the Gibbs free energy profile of the reaction in the solvent phase. Benzonitrile is less nucleophilically activated than benzene due to the presence of the electron-withdrawing CN group the meta position is the more favorable reaction path of this EAS reaction. The analysis of ELF and AIM demonstrate…
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…
Steering the excited state dynamics of a photoactive yellow protein chromophore analogue with external electric fields
2014
Abstract The first excited state of the Photoactive Yellow Protein chromophore exhibits a strong charge transfer character and the dipole moments of the excited and ground states differ significantly. Furthermore, the excited state charge distribution changes during the isomerization of this chromophore. These observations suggest that external electric fields can be used to control photo-isomerization, providing a new concept for developing photochromic devices, such as e-paper or optical memory. To test this idea, we performed excited state dynamics simulations and static calculations of a PYP chromophore analogue (pCK − ) in an external electric field. By adjusting direction and strength…
Infrared Spectroscopy of Disilicon-Carbide, Si2C: The ν3 Fundamental Band
2019
The ν3 antisymmetric stretching mode of disilicon-carbide, Si2C, was studied using a narrow line width infrared quantum cascade laser spectrometer operating at 8.3 μm. The Si2C molecules were produ...
On-line commissioning of SHIPTRAP
2006
Abstract The on-line commissioning of the Penning-trap mass spectrometer SHIPTRAP was successfully completed with a mass measurement of holmium and erbium radionuclides produced at SHIP. A large fraction of contaminant ions created in the stopping cell was identified to originate from the buffer-gas supply system. Using a liquid nitrogen cold trap they were reduced to a tolerable amount and mass measurements of Er 147 , Er 148 , and Ho 147 with relative uncertainties of about 1 × 1 0 − 6 were performed.