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Tags: CASPT 2 calculations

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  • publication

    Ultrafast Deactivation Channel for Thymine Dimerization

    Intrastrand thymine dimerization is the dominant process leading to DNA photodamage after ultraviolet irradiation. However, the mechanism behind this photoreaction is not well...
  • publication

    r37980778c78--bc643298a1f48dd15170d08575f61efe

    On the basis of the theory of Baird on reversal of Hückel's rule for aromaticity and antiaromaticity of annulenes when going from the electronic ground state (S0) to the lowest...