Publicaciones en colaboración con investigadoras/es de Universitat de Girona (21)

2024

  1. APOST-3D: Chemical concepts from wavefunction analysis

    Journal of Chemical Physics, Vol. 160, Núm. 17

  2. 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

2022

  1. 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

2019

  1. Nine questions on energy decomposition analysis

    Journal of Computational Chemistry, Vol. 40, Núm. 26, pp. 2248-2283

  2. Singling Out Dynamic and Nondynamic Correlation

    Journal of Physical Chemistry Letters, Vol. 10, Núm. 14, pp. 4032-4037

  3. The Coulomb Hole of the Ne Atom

    ChemistryOpen, Vol. 8, Núm. 4, pp. 411-417

2017

  1. Comprehensive benchmarking of density matrix functional approximations

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 35, pp. 24029-24041

  2. Electron correlation effects in third-order densities

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 6, pp. 4522-4529

2016

  1. Bonding description of the Harpoon mechanism

    Molecular Physics, Vol. 114, Núm. 7-8, pp. 1345-1355

  2. Separation of dynamic and nondynamic correlation

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 34, pp. 24015-24023

2015

  1. Oxidation states from wave function analysis

    Journal of Chemical Theory and Computation, Vol. 11, Núm. 4, pp. 1501-1508

2014

  1. Characterization and quantification of polyradical character

    Journal of Chemical Theory and Computation, Vol. 10, Núm. 2, pp. 634-641

  2. Diradical character from the local spin analysis

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 20, pp. 9565-9571

  3. Two new constraints for the cumulant matrix

    Journal of Chemical Physics, Vol. 141, Núm. 23

2013

  1. Bonding quandary in the [Cu3S2]3+ core: Insights from the analysis of domain averaged fermi holes and the local spin

    Journal of Physical Chemistry A, Vol. 117, Núm. 9, pp. 1975-1982

  2. Communication: An approximation to Bader's topological atom

    Journal of Chemical Physics, Vol. 139, Núm. 7

  3. Local spin analysis and chemical bonding

    Chemistry - A European Journal, Vol. 19, Núm. 45, pp. 15267-15275

  4. The atomic orbitals of the topological atom

    Journal of Chemical Physics, Vol. 138, Núm. 21

2012

  1. Local spins: Improved Hilbert-space analysis

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 44, pp. 15291-15298