All Stories

  1. Interoperable workflows by exchanging grid-based data between quantum-chemical program packages

    Article • The Journal of Chemical Physics, April 2024, American Institute of Physics

    Andre Severo Pereira Gomes

  2. Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

    Article • The Journal of Chemical Physics, June 2022, American Institute of Physics

    Andre Severo Pereira Gomes

  3. The DIRAC code for relativistic molecular calculations

    Article • The Journal of Chemical Physics, May 2020, American Institute of Physics

    Professor Hans Jørgen Aagaard Jensen, Dr. Ignacio Agustin Aucar, Miroslav Iliaš, Andre Severo Pereira Gomes, Elke Fasshauer, Jógvan Magnus Haugaard Olsen

  4. Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states

    Article • The Journal of Chemical Physics, November 2018, American Institute of Physics

    Andre Severo Pereira Gomes

  5. Electronic structure investigation of the evanescent AtO+ion

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Andre Severo Pereira Gomes

  6. Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Andre Severo Pereira Gomes