Publications by the researcher in collaboration with SEBASTIAN SITKIEWICZ (13)

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

2022

  1. Author Correction: Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition (Nature Communications, (2018), 9, 1, (4796), 10.1038/s41467-018-07075-3)

    Nature Communications

  2. Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations

    Journal of Chemical Theory and Computation, Vol. 18, Núm. 2, pp. 1046-1060

  3. How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

    The journal of physical chemistry letters, Vol. 13, Núm. 25, pp. 5963-5968

2021

  1. How Many Electrons Does a Molecular Electride Hold?

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

2020

  1. A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 21, pp. 11871-11880

  2. Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 29, pp. 16579-16594

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

2018

  1. Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition

    Nature Communications, Vol. 9, Núm. 1