Browsing by Subject "Quantum chemistry"

Now showing items 1-9 of 9

    • Article  

      Current transport in semiconductor nanowires with built-in barriers based on a 1D transfer matrix calculation 

      Zervos, Matthew; Pelekanos, N. T. (2008)
      A one dimensional (1D) transfer matrix calculation of current transport in semiconductor nanowires with built-in barriers is described within the effective mass approximation by taking into account (i) the quantum confinement ...
    • Article  

      Current Transport Properties of CuS/Sn:In2O3 versus CuS/SnO2 Nanowires and Negative Differential Resistance in Quantum Dot Sensitized Solar Cells 

      Zervos, Matthew; Vasile, Eugeniu; Tanasǎ, Eugenia; Karageorgou, E.; Othonos, Andreas S. (2016)
      The structural, optical, and electrical transport properties of nanowires obtained by the deposition of Cu over Sn doped In2O3 and SnO2 nanowires followed by processing under H2S between 100 and 500°C have been investigated ...
    • Article  

      Exploring the origin of high optical absorption in conjugated polymers 

      Vezie, M. S.; Few, S.; Meager, I.; Pieridou, Galatia K.; Dörling, B.; Ashraf, R. S.; Goñi, A. R.; Bronstein, H.; McCulloch, I.; Hayes, Sophia C.; Campoy-Quiles, M.; Nelson, J. (2016)
      The specific optical absorption of an organic semiconductor is critical to the performance of organic optoelectronic devices. For example, higher light-harvesting efficiency can lead to higher photocurrent in solar cells ...
    • Article  

      Fragment orbital based description of charge transfer in peptides including backbone orbitals 

      Heck, A.; Woiczikowski, P. B.; Kubař, T.; Welke, K.; Niehaus, T.; Giese, B.; Skourtis, Spiros S.; Elstner, M.; Steinbrecher, T. B. (2014)
      Charge transfer in peptides and proteins can occur on different pathways, depending on the energetic landscape as well as the coupling between the involved orbitals. Since details of the mechanism and pathways are difficult ...
    • Article  

      Information theoretic modeling and analysis for global interconnects with process variations 

      Denic, S. Z.; Vasic, B.; Charalambous, Charalambos D.; Chen, J.; Wang, J. M. (2011)
      As the CMOS semiconductor technology enters nanometer regime, interconnect processes must be compatible with device roadmaps and meet manufacturing targets at the specified wafer size. The resulting ubiquitous process ...
    • Article  

      Molecular dynamic simulations of carbon nanotubes in CO2 atmosphere 

      Alexiadis, A.; Kassinos, Stavros C. (2008)
      This work investigates by means of molecular dynamics the filling of carbon nanotubes by carbon dioxide molecules. Nanotubes of various sizes are simulated and the resulting CO2 density calculated. The effects of various ...
    • Article  

      Novel BODIPY-based conjugated polymers donors for organic photovoltaic applications 

      Economopoulos, Solon P.; Chochos, Christos L.; Ioannidou, Heraklidia A.; Neophytou, Marios; Charilaou, C.; Zissimou, Georgia A.; Frost, J. M.; Sachetan, T.; Shahid, M.; Nelson, J.; Heeney, M.; Bradley, D. D. C.; Itskos, Grigorios; Koutentis, Panayiotis Andreas; Choulis, Stelios A. (2013)
      Five new polymers based on the 4,4'-difluoro-4-bora-3a,4a-diaza-s-indacene core (BODIPY) chromophore moiety have been synthesized as low bandgap polymers for optoelectronic applications. The polymers exhibited high solubility ...
    • Article  

      Novel BODIPY-based conjugated polymers donors for organic photovoltaic applications 

      Economopoulos, Solon P.; Chochos, Christos L.; Ioannidou, Heraklidia A.; Neophytou, Marios; Charilaou, C.; Zissimou, Georgia A.; Frost, J. M.; Sachetan, T.; Shahid, M.; Nelson, J.; Heeney, M.; Bradley, D. D. C.; Itskos, Grigorios; Koutentis, Panayiotis Andreas; Choulis, Stelios A. (2013)
      Five new polymers based on the 4,4'-difluoro-4-bora-3a,4a-diaza-s-indacene core (BODIPY) chromophore moiety have been synthesized as low bandgap polymers for optoelectronic applications. The polymers exhibited high solubility ...
    • Article  

      Self-diffusivity, hydrogen bonding and density of different water models in carbon nanotubes 

      Alexiadis, A.; Kassinos, Stavros C. (2008)
      In this paper, the density, hydrogen bonding and self-diffusivity of water confined in carbon nanotubes are investigated. Molecular dynamics is used to simulate a large variety of nanotubes with various water models. Our ...