Publicaciones en colaboración con investigadoras/es de Wrocław University of Technology (5)

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. 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

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

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

2019

  1. 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