Search results for "interaction [electron p]"
showing 10 items of 282 documents
Laser ablation of a turbid medium : Modeling and experimental results.
2006
International audience; Q -switched Nd:YAG laser ablation of a turbid medium (paint) is studied. The optical properties (absorption coefficient, scattering coefficient, and its anisotropy) of a paint are determined with a multiple scattering model (three-flux model), and from measurements of reflection-transmission of light through thin layers. The energy deposition profiles are calculated at wavelengths of 532 nm and 1.064 $\mu$m. They are different from those described by a Lambert-Beer law. In particular, the energy deposition of the laser beam is not maximum on the surface but at some depth inside the medium. The ablated rate was measured for the two wavelengths and compared with the en…
Electronic functionality of Gd-bisphthalocyanine: Charge carrier concentration, charge mobility, and influence of local magnetic field
2018
Abstract Gadolinium bisphthalocyanine (GdPc2) has been placed among the highest ranked molecular materials considered namely for modern optoelectronic applications including organic solar cells. To improve understanding of the correlation between GdPc2 magnetic properties and its electronic functionality, we experimentally and theoretically studied charge carrier concentration, charge mobility, and influence of local magnetic field on charge carrier transport. For better clearance, all the main studied properties of GdPc2 bisphthalocyanine were compared with Zn phthalocyanine (ZnPc) as a reference material. Conductivity and charge carrier mobility were measured in materials incorporated in …
Construction and optimality of a special class of balanced designs
2006
The use of balanced designs is generally advisable in experimental practice. In technological experiments, balanced designs optimize the exploitation of experimental resources, whereas in marketing research experiments they avoid erroneous conclusions caused by the misinterpretation of interviewed customers. In general, the balancing property assures the minimum variance of first-order effect estimates. In this work the authors consider situations in which all factors are categorical and minimum run size is required. In a symmetrical case, it is often possible to find an economical balanced design by means of algebraic methods. Conversely, in an asymmetrical case algebraic methods lead to e…
Interaction Diagram of a Circular Bar in Torsion and Extension
1995
For a circular bar of perfectly plastic material and subjected to a cyclically variable torque and a constant axial force, the interaction (or generalized Bree) diagram is derived by a direct method in which Melan’s theorem is used to locate the nonratchetting load boundary.
Development of HPLC methods for the purification and analysis of plasma membrane glycoproteins.
1990
High resolution HPLC techniques such as affinity chromatography (AC), ion exchange chromatography (IEC), and size exclusion chromatography (SEC) were used successfully for separations of hydrophobic plasma membrane glycoproteins. We have tested a lot of commercially available columns for IEC and SEC and performed the purification of the crude plasma membrane extract with the most suitable columns. By using immobilized ligands with different specificities and sequential affinity chromatography, it is possible to obtain a preliminary structural characterization of the interesting carbohydrate residues of membrane glycoproteins.
Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces
2020
<div>Understanding the structure of the water/metal interfaces plays an important role in many are as ranging from surface chemistry to environmental processes. Due to their intrinsic complexity, the water/metal interfaces cannot yet be adequately described by quantum mechanical approaches and accurate force-fields are therefore needed. We develop and parametrize GAL19, a novel force-field to describe the interaction of water with two facets (111 and 100) of five metals (Pt, Pd, Au, Ag, Cu). To increase transferability compared to its predecessor GAL17, the water-metal interaction is described as a sum of pair-wise terms. The interaction energy has three contributions: (i) physisorption …
Gestures in Human-Computer Interaction – Just Another Modality?
2010
The traditional framework in human-computer studies is based on a simple input-output model of interaction. In many cases, however, splitting interaction into input and output is not necessarily appropriate. Gestures work as a good example of a modality which is difficult or inappropriate to be conceptualised within the traditional input-output paradigm. In the search for a more appropriate interaction paradigm, gestures, as modality, have potential in working as a meta-modality, in terms of which all other modalities could be analysed. This paper proposes the use of gestures and gestural metaphors in a central role in interaction design, and presents a case study as an illustration of the …
Improved AMYR program: an algorithm for the theoretical simulation of molecular associations, including geometrical and topological characterization …
1991
Program AMYR, originally written by S. Fraga (University of Alberta, Canada), allows for the calculation of molecular associations using a pair-wise atom-atom potential. The interaction energy is evaluated through a 1/R expansion. Our improved version includes a dispersion energy term in the potential corrected by damping functions, the possibility of carrying out energy minimizations through variable metric methods, as well as the optional calculation of geometrical and topological indices. Program AMYR has been adapted also for high-performance computing and vectorization. An interactive version of the program carries out real-time molecular graphics showing simultaneously the energy prof…
The solution behavior of dopamine in the presence of mono and divalent cations: A thermodynamic investigation in different experimental conditions
2021
The interactions of dopamine [2-(3,4-Dihydroxyphenyl)ethylamine, (Dop-)] with methylmercury(II) (CH3Hg+), magnesium(II), calcium(II), and tin(II) were studied in NaCl(aq) at different ionic strengths and temperatures. Different speciation models were obtained, mainly characterized by mononuclear species. Only for Sn2+ we observed the formation of binuclear complexes (M2L2 and M2LOH (charge omitted for simplicity)
A Computational Study of the Protein-Ligand Interactions in CDK2 Inhibitors: Using Quantum Mechanics/Molecular Mechanics Interaction Energy as a Pred…
2006
ABSTRACT: We report a combined quantum mechanics/molecular mechanics (QM/MM) study to determine the protein-ligand interaction energy between CDK2 (cyclin-dependent kinase 2) and five inhibitors with the N2 -substituted 6-cyclohexylmethoxypurine scaffold. The computational results in this work show that the QM/MM interaction energy is strongly correlated to the biological activity and can be used as a predictor, at least within a family of substrates. A detailed analysis of the protein-ligand structures obtained from molecular dynamics simulations shows specific interactions within the active site that, in some cases, have not been reported before to our knowledge. The computed interaction …