Publicaciones en colaboración con investigadoras/es de Ghent University (6)

2018

  1. Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions

    Journal of Chemical Physics, Vol. 148, Núm. 2

2017

  1. Analysis of molecular and (di)atomic dual-descriptor functions and matrices

    Journal of Molecular Modeling, Vol. 23, Núm. 6

2016

  1. Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach

    ChemPhysChem, pp. 2881-2889

  2. Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods

    Theoretical Chemistry Accounts, Vol. 135, Núm. 6

2015

  1. Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions

    Journal of Chemical Physics, Vol. 143, Núm. 10

  2. Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function

    Journal of Chemical Theory and Computation, Vol. 11, Núm. 9, pp. 4064-4076