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Browsing by Subject "Ab initio calculations"

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    • Article  

      Analysis of depolarization ratios of ClNO2 dissolved in methanol 

      Trimithioti, Marilena; Akimov, A. V.; Prezhdo, O. V.; Hayes, Sophia C. (2014)
      A detailed analysis of the resonance Raman depolarization ratio dispersion curve for the N-O symmetric stretch of nitryl chloride in methanol at excitation wavelengths spanning the D absorption band is presented. The ...

    • Article  

      Layered atomic structures of double oxides for low shear strength at high temperatures 

      Stone, D.; Liu, J.; Singh, D. P.; Muratore, C.; Voevodin, A. A.; Mishra, S.; Rebholz, Claus; Ge, Q.; Aouadi, S. M. (2010)
      Double oxide phases combining a transition metal and a noble metal have recently become a subject of investigation as solid lubricant materials for high-temperature tribological applications. Here, we study the changes in ...

    • Article  

      New type dithiolene complex based on 4,5-(1,4-dioxane-2,3-diyldithio)-1,3-dithiol ligand: Synthesis, experimental and theoretical investigation 

      Soras, Georgios; Psaroudakis, Nikolas; Manos, Manolis J.; Tasiopoulos, Anastasios J.; Liakos, D. G.; Mousdis, Georgios A. (2009)
      A new Nickel complex with an extended multisulfur dithiolene ligand Ni(edodddt)2 (edodddt = 2,3,4α,8α-tetrahydro-dithiine [2,3-b] [1,4] dioxo-6,7-dithiolene) has been synthesized and characterized by electrochemical ...

    • Article  

      Spectral studies of new organic conductor (ETOEDT-PDT-TTF)2I3: Normal mode vibrations of the unsymmetrical π-electron donor 

      Barszcz, B.; Graja, A.; Soras, Georgios; Keramidas, Anastasios D.; Tasiopoulos, Anastasios J.; Mousdis, Georgios A. (2008)
      New donor-acceptor (ETOEDT-PDT-TTF)2I3 salt showing the layered structure was synthesized and spectrally characterized. It was shown that unsymmetrical (1,4-thioxane-2,3-diyldithio)-propylenedithiotetrathiafulvalene ...

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