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Theoretical Chemistry

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  1. D. Usvyat, K. Sadeghian, L. Maschio and M. Schütz, Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodic ab initio study, Phys. Rev. B, 86, 045412 (2012).
  2. T. Merz, K. Sadeghian, M. Schütz, Why BLUF photoreceptors with roseoflavin cofactor loose their biological functionality, Phys. Chem. Chem. Phys., 13, 14775 (2011).
  3. K. Sadeghian, M. Bocola, M. Schütz, Intermolecular interactions in photodamaged DNA from density functional theory-symmetry-adapted perturbation theory, ChemPhysChem, 12, 1251 (2011).
  4. K. Sadeghian, M. Bocola, T. Merz and M. Schütz, A Theoretical Study on the Repair Mechanism of the (6-4) Photolesion by the (6-4) Photolyase, J. Am. Chem. Soc., 132, 16285 (2010).
  5. K. Sadeghian, M. Bocola and M. Schütz, A QM/MM study on the fast photocycle of blue light using flavin photoreceptors in their light-adapted/active form, Phys. Chem. Chem. Phys., 12, 8840 (2010).
  6. K. Sadeghian, M. Bocola and M. Schütz, A Conclusive Mechanism of the Photoinduced Reaction Cascade in Blue Light Using Flavin Photoreceptors, J. Am. Chem. Soc., 130, 12501 (2008).
  7. J. Svoboda, B. König, K. Sadeghian and M. Schütz, 2'-Oxoethyl Flavin Revisited, Z. Naturforsch. B., 63, 47 (2008).
  8. K. Sadeghian and M. Schütz, On the photophysics of artificial blue-light photoreceptors: An ab-initio study on a flavin based dye dyad at the level of Coupled Cluster Response Theory, J. Am. Chem. Soc., 129, 4068 (2007).
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