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5 results for “Tight Binding”
Gaussian polarizable-ion tight binding (Supplemental Data)
<p><strong>This is a collection of input and output files for the publication below.</strong></p> <p>Abstract:</p> <p>To interpret Ultrafast Dynamics experiments on large molecules, computer simulation is required due to the complex response to the laser field. We present a method capable of efficiently computing the static electronic response of large systems to external electric fields. This is achieved by extending the density-functional tight binding method to include larger basis sets and by multipole expansion of the charge density into electrostatically interacting Gaussian distributions. Polarizabilities for a range of hydrocarbon molecules are computed for a multipole expansion up to quadrupole order, giving excellent agreement with experimental values, with average errors similar to those from density functional theory, but at a small fraction of the cost. We apply the model in conjunction with the polarizable-point-dipoles model to estimate the internal fields in amorphous Poly(3-hexylthiophene-2,5-diyl).</p>
Band structure of KTaO3 two dimensional electron gas: ARPES data and tight binding fits
<p>The dataset contains the angle resolved photoemission spectroscopy measurements of the band structure of the two dimensional electron gas generated at the KTaO3/Al interface. Both dispersion and constant energy maps near the Fermi level are provided.</p> <p>The experimental data are complemented with tight binding fits (eight bands).</p>
(DATA) Adsorption Behavior of Greenhouse Gases on Carbon Nanobelts: A Semi-Empirical Tight-Binding Approach for Environmental Application
<ul> <li>Input structures.</li> <li>Scripts to generate some inputs.</li> <li>Script to run all the calculations.</li> <li>Scripts to run analysis.</li> <li>Molecular dynamics trajectories (in PDB and TRJ formats)</li> <li>Molecular dynamics animations (in MP4 format)</li> </ul>
Spin and orbital textures of KTaO3 (001) two-dimensional electron gases from a tight-binding model
<p>The dataset contains the iso-energy lines with the expectation values of spin and orbital moments of KTaO3 (001) two-dimensional electron gases for selected energies. The data was generated using a tight-binding model.</p>
Dietary Gluten-Induced Gut Dysbiosis is Accompanied by Selective Upregulation of microRNAs with Intestinal Tight Junction and Bacteria-Binding Motifs in Rhesus Macaque Model of Celiac Disease
GEO Series GSE89170. Macaca mulatta; Homo sapiens. 9 samples. Type: Expression profiling by RT-PCR.
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