Przeglądaj według afiliacji "Faculty of Chemistry, University of Duisburg-Essen, Germany"

Wyświetlanie pozycji 1-2 z 2

    • Density-dependent onset of the long-range exchange: a key to donor-acceptor properties 

      Modrzejewski, Marcin; Rajchel, Łukasz; Chałasiński, Grzegorz; Szczęśniak, Małgorzata (American Chemical Society, 2013-10-16)
      Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor–acceptor systems and engineered band gap materials. This promise is contingent ...

    • Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory 

      Hapka, Michał; Modrzejewski, Marcin; Chałasiński, Grzegorz; Szczęśniak, Małgorzata; Rajchel, Łukasz (AIP Publishing, 2014-10-07)
      The aim of this study is to present a performance test of optimally tuned long-range corrected (LRC) functionals applied to the symmetry-adapted perturbation theory (SAPT). In the present variant, the second-order energy ...