Auflistung nach Schlagwort "Density functional theory"

Auflistung nach Schlagwort "Density functional theory"

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  • Ammonia, water, and hydrogen: Can nuclear motion be described classically? 
    Frank, Irmgard; Genuit, Stefanie; Matz, Florian; Oschinski, Hedda (Chichester : John Wiley and Sons Ltd, 2020)
    The hypothesis that nuclear motion can be described classically has been tested for several critical systems. We investigate the inversion of ammonia and the heat capacities of water and hydrogen. We use conventional ab ...
  • Anomalous molecular orbital variation upon adsorption on a wide band gap insulator 
    Chen, W.; Tegenkamp, Christoph; Pfnür, Herbert; Bredow, T. (College Park, MD : American Institute of Physics, 2010)
    It is commonly believed that organic molecules are physisorbed on the ideal nonpolar surfaces of wide band gap insulators with limited variation in the electronic properties of the adsorbate molecule. On the basis of first ...
  • First-Principles Simulation of Highly Reactive Systems: Immediacy on a Femtosecond Time Scale 
    Frank, Irmgard; Siekmann, Dirk (Weinheim : Wiley-VCH, 2020)
    Using Car-Parrinello molecular dynamics we study the first reaction steps of the decomposition of a nitrogen-rich molecule and of a mixture of molecular oxygen and molecular hydrogen. Using the simulated-annealing approach ...
  • Interaction-induced spin polarization in quantum dots 
    Rogge, M.C.; Räsänen, E.; Haug, Rolf J. (College Park, MD : American Physical Society, 2010)
    The electronic states of lateral many-electron quantum dots in high magnetic fields are analyzed in terms of energy and spin. In a regime with two Landau levels in the dot, several Coulomb-blockade peaks are measured. A ...
  • Multiple scale modeling of Al2O3 thin film growth in an ion beam sputtering process 
    Turowski, Marcus; Jupé, Marco; Melzig, Thomas; Pflug, Andreas; Ristau, Detlev (Bellingham, WA : S P I E - International Society for Optical Engineering, 2015)
    A multiple scale model approach is presented in order to investigate Al2O3 thin film growth in the framework of an existing Ion Beam Sputtering (IBS) coating process. Therefore, several simulation techniques are combined ...
  • New insights into the surface plasmon resonance (SPR) driven photocatalytic H2 production of Au-TiO2 
    Nie, Jinlin; Schneider, Jenny; Sieland, Fabian; Zhou, Long; Xia, Shuwei; Bahnemann, Detlef W. (Cambridge : Royal Society of Chemistry, 2018)
    The Surface Plasmon Resonance (SPR) driven photocatalytic H2 production upon visible light illumination (≥500 nm) was investigated on gold-loaded TiO2 (Au-TiO2). It has been clearly shown that the Au-SPR can directly lead ...
  • Photo-excited charge transfer from adamantane to electronic bound states in water 
    Wang, Xiangfei; Krause, Pascal; Kirschbaum, Thorren; Palczynski, Karol; Dzubiella, Joachim; Bande, Annika (Cambridge : RSC Publ., 2024)
    Aqueous nanodiamonds illuminated by UV light produce free solvated electrons, which may drive high-energy reduction reactions in water. However, the influence of water conformations on the excited-state electron-transfer ...
  • Simulation in thin film technology 
    Turowski, Marcus; Jupé, Marco; Ehlers, Henrik; Melzig, Thomas; Pflug, Andreas; Ristau, Detlev (Bellingham, WA : S P I E - International Society for Optical Engineering, 2015)
    Simulation and modeling find more and more their way into thin film technology. Beside theoretical models for layer design, pre-production design analysis, and real time process control, atomistic simulation techniques ...
  • Struktur, Bindung und Reaktivität von Kupferclustern 
    Zimmermann, Bernd (Hannover : Universität Hannover, 1999)
    [no abstract]
  • Tuning the optical properties of the metal-organic framework UiO-66 via ligand functionalization 
    Treger, Marvin; Hannebauer, Adrian; Schaate, Andreas; Budde, Jan L.; Behrens, Peter; Schneider, Andreas M. (Cambridge : RSC Publ., 2023)
    Metal-organic frameworks (MOFs) are a promising class of materials for optical applications, especially due to their modular design which allows fine-tuning of the relevant properties. The present theoretical study examines ...