Publicaciones en colaboración con investigadoras/es de Donostia International Physics Center (15)

2024

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

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

  2. All-Purpose Measure of Electron Correlation for Multireference Diagnostics

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 2, pp. 721-727

  3. 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. Aufbau principle and singlet-triplet gap in spherical Hooke atoms

    International Journal of Quantum Chemistry, Vol. 123, Núm. 3

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

  2. Natural range separation of the Coulomb hole

    The Journal of chemical physics, Vol. 156, Núm. 18, pp. 184106

  3. Reply to the Correspondence on “How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring”**

    Angewandte Chemie - International Edition

2021

  1. Aromaticity descriptors based on electron delocalization

    Aromaticity: modern computational methods and applications (Elsevier Science), pp. 235-258

  2. Aromaticity descriptors based on electron delocalization

    Aromaticity: Modern Computational Methods and Applications (Elsevier), pp. 235-259

  3. How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring**

    Angewandte Chemie - International Edition, Vol. 60, Núm. 45, pp. 24080-24088

  4. How Many Electrons Does a Molecular Electride Hold?

    Journal of Physical Chemistry A, Vol. 125, Núm. 22, pp. 4819-4835

  5. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

    Journal of Chemical Physics, Vol. 155, Núm. 8

2020

  1. How do the Hückel and Baird Rules Fade away in Annulenes?

    Molecules, Vol. 25, Núm. 3

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