Publicaciones (13) Publicaciones de SEBASTIAN SITKIEWICZ

2024

  1. Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 8, pp. 3144-3153

2023

  1. Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 44, pp. 30193-30197

2021

  1. How Many Electrons Does a Molecular Electride Hold?

    Journal of Physical Chemistry A, Vol. 125, Núm. 22, pp. 4819-4835

2019

  1. Ab initio quantum-chemical computations of the absorption cross sections of HgX2 and HgXY (X, y = Cl, Br, and I): Molecules of interest in the Earth's atmosphere

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 1, pp. 455-467

  2. Can Density Functional Theory Be Trusted for High-Order Electric Properties? the Case of Hydrogen-Bonded Complexes

    Journal of Chemical Theory and Computation, Vol. 15, Núm. 6, pp. 3570-3579

  3. Gas-Phase Photolysis of Hg(I) Radical Species: A New Atmospheric Mercury Reduction Process

    Journal of the American Chemical Society, Vol. 141, Núm. 22, pp. 8698-8702

  4. Partition of optical properties into orbital contributions

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 28, pp. 15380-15391