Výsledky vyhledávání - "Frenzel, Johannes"

Dissertation/ Thesis

Structural, electronic and optical properties of cadmium sulfide nanoparticles

Autor: Frenzel, Johannes

In this work, the structural, electronic, and optical properties of CdS nanoparticles with sizes up to 4nm have been calculated using density-functional theory (DFT). Inaccuracies in the description of the unoccupied states of the applied density-fun

Externí odkaz: https://tud.qucosa.de/id/qucosa%3A23935
https://tud.qucosa.de/api/qucosa%3A23935/attachment/ATT-0/

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Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB

Autor: Rüger, Robert, van Lenthe, Erik, Lu, You, Frenzel, Johannes, Heine, Thomas, Visscher, Lucas

Publikováno v: J. Chem. Theory Comput., 2015, 11 (1), pp 157-167

During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small and medium-sized molecules. At the heart of these methods is the solution of an eigen

Externí odkaz: http://arxiv.org/abs/1409.4521

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Structure and electronic structure of Metal-Organic Frameworks within the Density-Functional based Tight-Binding method

Autor: Lukose, Binit, Supronowicz, Barbara, Petkov, Petko St., Frenzel, Johannes, Kuc, Agnieszka B., Seifert, Gotthard, Vayssilov, Georgi N., Heine, Thomas

Publikováno v: Physica Status Solidi B 249 2012 335

Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed and have bec

Externí odkaz: http://arxiv.org/abs/1109.5312

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