Browsing by Subject "density functional theory"

Now showing items 1-8 of 8

    • Article  

      A DFT study of the ground state multiplicities of linear vs angular polyheteroacenes 

      Constantinides, Christos P.; Koutentis, Panayiotis Andreas; Schatz, J. (2004)
      Unrestricted density functional calculations in combination with the broken-symmetry approach and spin-projection methods have been employed to study a series of formally 4n π antiaromatic linear and angular polyheteroacenes. ...
    • Article  

      Direct observation of ultrafast long-range charge separation at polymer-fullerene heterojunctions 

      Provencher, F.; Bérubé, N.; Parker, A. W.; Greetham, G. M.; Towrie, M.; Hellmann, C.; Côté, M.; Stingelin, N.; Silva, C.; Hayes, Sophia C. (2014)
      In polymeric semiconductors, charge carriers are polarons, which means that the excess charge deforms the molecular structure of the polymer chain that hosts it. This results in distinctive signatures in the vibrational ...
    • Article  

      Electronic structure of K 2Bi 8Se 13 

      Bilc, D. I.; Mahanti, S. D.; Kyratsi, Theodora; Chung, D. Y.; Kanatzidis, M. G.; Larson, P. (2005)
      K 2Bi 8Se 13 belongs to a class of complex chalcogenides that shows potential for superior thermoelectric performance. This compound forms in two distinct phases, α and β. The β phase, which has several sites with mixed ...
    • Article  

      A magnetostructural investigation of an abrupt spin transition for 1-phenyl-3-trifluoromethyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl 

      Constantinides, Christos P.; Berezin, Andrey A.; Zissimou, Georgia A.; Manoli, Maria; Leitus, G. M.; Bendikov, M.; Probert, M. R.; Rawson, J. M.; Koutentis, Panayiotis Andreas (2014)
      1-Phenyl-3-trifluoromethyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl is the first example of a hydrazyl radical that shows a reversible sharp spin transition fully completed within 5(1) K. The nominally first-order transition ...
    • Article  

      Nitrite coordination in myoglobin 

      Ioannou, Androulla; Lambrou, Alexandra; Daskalakis, Vangelis; Pinakoulaki, Eftychia (2017)
      The coordination of nitrite in myoglobin (Mb) has been characterized by resonance Raman spectroscopy and the frequencies of the nitrite bound to the heme Fe as well to the 2-vinyl have been computed by density functional ...
    • Article  

      Photoselected electron transfer pathways in DNA photolyase 

      Prytkova, T. R.; Beratan, David N.; Skourtis, Spiros S. (2007)
      Cyclobutane dimer photolyases are proteins that bind to UV-damaged DNA containing cyclobutane pyrimidine dimer lesions. They repair these lesions by photo-induced electron transfer. The electron donor cofactor of a photolyase ...
    • Article  

      The protein effect in the structure of two ferryl-oxo intermediates at the same oxidation level in the heme copper binuclear center of cytochrome c oxidase 

      Pinakoulaki, Eftychia; Daskalakis, Vangelis; Ohta, T.; Richter, O. -M H.; Budiman, K.; Kitagawa, T.; Ludwig, B.; Varotsis, Constantinos (2013)
      Identification of the intermediates and determination of their structures in the reduction of dioxygen to water by cytochrome c oxidase (CcO) are particularly important to understanding both O2 activation and proton pumping ...
    • Article  

      Synthesis of a novel diene from a cyclobutane precursor: An entry to 2,9-disubstituted [2]diadamantanes 

      Ioannou, Savvas; Krassos, H.; Nicolaides, Athanassios V. (2013)
      In the gas-phase thermolysis (350 C) of heptacyclic cyclobutane 2, n=1, (the [2+2] dimer of noradamantene) two isomeric dienes (the symmetric 5, n=1 and the asymmetric 6a) and the reduction product [2]diadamantane (7-H) ...