Publicaciones en colaboración con investigadores/as de Uppsala University (6)

2023

  1. Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 22, pp. 8258-8272

  2. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 20, pp. 6933-6991

2016

  1. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

    Journal of Computational Chemistry, Vol. 37, Núm. 5, pp. 506-541

2012

  1. Ab initio determination of the ionization potentials of water clusters (H 2O) n (n 2-6)

    Journal of Chemical Physics, Vol. 136, Núm. 24

  2. On the N 1-H and N 3-H bond dissociation in uracil by low energy electrons: A CASSCF/CASPT2 study

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 8, pp. 2769-2776

  3. On the photophysics and photochemistry of the water dimer

    Journal of Chemical Physics, Vol. 137, Núm. 24