Search results for "ICE"
showing 10 items of 26338 documents
Reducing the Schottky barrier height at the MoSe2/Mo(110) interface in thin-film solar cells: Insights from first-principles calculations
2016
Abstract We report on first-principles calculations of the properties of the MoSe2/Mo(110) interface. Due to mismatch between the lattice parameters of the two structures, different patterns can form at the interface. We have studied the formation energy and the band alignment of six patterns for the MoSe2 (0001)/Mo(110) interface and one pattern for the MoSe2 (11 2 0)/Mo(110) interface. The MoSe2 (11 2 0)/Mo(110) interface is more stable than the MoSe 2 (0001)/Mo(110) interface and in contrast to MoSe2 (0001)/Mo(110), no Schottky barrier forms at MoSe2 (11 2 0)/Mo(110). Doping with Na modifies the band alignment at the interfaces. The Schottky barrier height decreases, provided that a Na a…
A summary of expressions for central performance parameters of high efficiency solar cell concepts
2019
This work reviews expressions for central performance parameters of various types of PV-concepts when operating at the radiative limit. Some new expressions not published elsewhere are also included. The performance parameters include the short circuit current density, the open circuit voltage, the maximum power density and the optimal voltage. The cell concepts include single junction cells, cells optically coupled to up- and down-converters, intermediate band solar cells and a couple of implementations of multijunction devices. The Lambert W function is used to express the maximum power density.
Towards Open Domain Chatbots—A GRU Architecture for Data Driven Conversations
2018
Understanding of textual content, such as topic and intent recognition, is a critical part of chatbots, allowing the chatbot to provide relevant responses. Although successful in several narrow domains, the potential diversity of content in broader and more open domains renders traditional pattern recognition techniques inaccurate. In this paper, we propose a novel deep learning architecture for content recognition that consists of multiple levels of gated recurrent units (GRUs). The architecture is designed to capture complex sentence structure at multiple levels of abstraction, seeking content recognition for very wide domains, through a distributed scalable representation of content. To …
Force probe simulations of a reversibly rebinding system: Impact of pulling device stiffness.
2017
We present a detailed study of the parameter dependence of force probe molecular dynamics (FPMD) simulations. Using a well studied calix[4]arene catenane dimer as a model system, we systematically vary the pulling velocity and the stiffness of the applied external potential. This allows us to investigate how the results of pulling simulations operating in the constant velocity mode (force-ramp mode) depend on the details of the simulation setup. The system studied has the further advantage of showing reversible rebinding meaning that we can monitor the opening and the rebinding transition. Many models designed to extract kinetic information from rupture force distributions work in the limit…
Inelastic neutron scattering study of proton dynamics in Ca(OH)2 at 20 K
1995
Abstract Inelastic neutron scattering (INS) spectra of Ca(OH) 2 at 20 K are presented from 30 to 4000 cm −1 for a powder sample, from 30 to 12000 cm −1 for an oriented single-crystal. INS band splitting due to the lattice density-of-states is observed. Polarization effects reveal the orientation of atomic displacements for each mode and a new band assignment scheme is proposed. For the single-crystal, the v OH mode and overtones are observed. This oscillator shows only moderate anharmonicity. Spectrum simulation reveals that INS spectral intensities are not consistent with simple normal coordinates and harmonic force-fields for Ca(OH) 2 entities. A new dynamical model is proposed, including…
First moments of the nucleon generalized parton distributions from lattice QCD
2012
We report on our lattice calculations of the nucleon's generalized parton distributions (GPDs), concentrating on their first moments for the case of N_f=2. Due to recent progress on the numerical side we are able to present results for the generalized form factors at pion masses as low as 260 MeV. We perform a fit to one-loop covariant baryon chiral perturbation theory with encouraging results.
Nucleon mass and pion-nucleon sigma term from a chiral analysis of lattice QCD world data
2014
The chiral behavior of the nucleon mass is studied within the covariant SU(2) baryon chiral perturbation theory up to order p4. Lattice QCD data for the ensembles of 2 and 2 + 1 flavors are separately fitted, paying special attention to explicit Δ(1232) degrees of freedom, finite volume corrections and finite spacing effects. In the case of the 2 flavor ensemble, we fit simultaneously nucleon mass data together with new and updated data for the σπN term both in their dimensionless forms and determine a Sommer-scale of r0 = 0.493(23) fm. We obtain low-energy constants of natural size that are compatible with the rather linear pion-mass dependence observed in lattice QCD and report a prelimin…
NMR T1-Relaxation Measurements on Paramagnetic Organolanthanides: An Alternative Tool for Structure Determination in Solution
2005
1H NMR investigations were conducted on four paramagnetic organolanthanides, all bearing the tetraisopropylcyclopentadienyl ligand Cp4i (HC5iPr4) in order to verify whether or not interactions observed in the solid state are maintained in solution. In some cases variable-temperature experiments were necessary to enhance the resolution and determine the best conditions for the study. The 1D NMR spectrum could be interpreted in every case. Complementary 2D COSY experiments allowed the full attribution of the signals. T1 (1H) relaxation values were determined for all the paramagnetic complexes at the most suitable temperature, and compared with those of the diamagnetic KCp4i. The same tendency…
Thermo-Chromium: A Contactless Optical Molecular Thermometer.
2017
The unparalleled excited-state potential-energy landscape of the chromium(III)-based dye [1]3+ ([Cr(ddpd)2 ]3+ ; ddpd=N,N'-dimethyl-N,N'-dipyridin-2-yl-pyridin-2,6-diamine) enables a strong dual emission in the near infrared region. The temperature dependence of this dual emission allows the use of [1]3+ as an unprecedented molecular ratiometric thermometer in the 210-373 K temperature range in organic and in aqueous media. Incorporation of [1]3+ in biocompatible nanocarriers, such as 100 nm-sized polystyrene nanoparticles and solutol micelles, provides nanodimensional thermometers operating under physiological conditions.
A Combined Experimental and Theoretical Study of the Ammonium Bifluoride Catalyzed Regioselective Synthesis of Quinoxalines and Pyrido[2,3-b]pyrazines
2015
International audience; Ammonium bifluoride was efficiently used (at a 0.5 mol % loading) to catalyze the cyclocondensation between 1,2-arylenediamines and 1,2-dicarbonyl compounds at room temperature in methanol-water, affording quinoxalines and pyrido[2,3-b]pyrazines in excellent yields. Importantly, 2,8-disubstituted quinoxalines and 3-substituted pyrido[2,3-b]pyrazines were regioselectively formed by reacting aryl glyoxals with 3-methyl-1,2-phenylenediamine and 2,3-diaminopyridine, respectively. Analysis of the DFT reactivity indices allowed to explain the catalytic role of ammonium bifluoride.