Publicaciones en las que colabora con EVELIO FRANCISCO MIGUELEZ (130)

2023

  1. Atoms in molecules in real space: a fertile field for chemical bonding

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 15, pp. 10231-10262

  2. Electron Number Distribution Functions

    Comprehensive Computational Chemistry, First Edition: Volume 1-4 (Elsevier), pp. V2-28-V2-54

  3. New developments in the Interacting Quantum Atoms (IQA) approach

    Chemical Reactivity: Volume 1: Theories and Principles (Elsevier), pp. 83-112

  4. The Ehrenfest force field: A perspective based on electron density functions

    The Journal of chemical physics, Vol. 159, Núm. 23

2022

  1. Atomic shell structure from Born probabilities: Comparison to other shell descriptors and persistence in molecules

    Journal of Chemical Physics, Vol. 156, Núm. 16

  2. Localization and Delocalization in Solids from Electron Distribution Functions

    Journal of Chemical Theory and Computation, Vol. 18, Núm. 7, pp. 4245-4254

  3. Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules

    Advances in Quantum Chemical Topology Beyond QTAIM (Elsevier), pp. 193-223

  4. Partition of the electronic energy of the PM7 method via the interacting quantum atoms approach

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 32, pp. 19521-19530

  5. QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach

    Journal of Chemical Information and Modeling, Vol. 62, Núm. 6, pp. 1510-1524

  6. Questioning the orbital picture of magnetic spin coupling: a real space alternative

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 2, pp. 639-652

  7. The role of references and the elusive nature of the chemical bond

    Nature Communications, Vol. 13, Núm. 1

2021

  1. Implementation of the interacting quantum atom energy decomposition using the CASPT2 method

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 48, pp. 27508-27519

  2. Interacting Quantum Atoms Method for Crystalline Solids

    Journal of Physical Chemistry A, Vol. 125, Núm. 40, pp. 9011-9025

  3. Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning

    Journal of Physical Chemistry A, Vol. 125, Núm. 18, pp. 4013-4025

  4. Local spin and open quantum systems: clarifying misconceptions, unifying approaches

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 14, pp. 8375-8392

  5. The nature of the intermolecular interaction in (H2X)2(X = O, S, Se)

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 16, pp. 10097-10107

2020

  1. Bond Order Densities in Real Space

    Journal of Physical Chemistry A, Vol. 124, Núm. 2, pp. 339-352

  2. DFT performance in the IQA energy partition of small water clusters

    Theoretical Chemistry Accounts, Vol. 139, Núm. 1

  3. Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller–Plesset energy

    Journal of Computational Chemistry, Vol. 41, Núm. 13, pp. 1234-1241

  4. Electronegativity equalization: Taming an old problem with new tools

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 40, pp. 22880-22884