EVELIO
FRANCISCO MIGUELEZ
Catedrático de Universidad
Publications (160) Publications de EVELIO FRANCISCO MIGUELEZ
2024
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Atoms in Molecules
Exploring Chemical Concepts Through Theory and Computation (wiley), pp. 189-206
2023
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Atoms in molecules in real space: a fertile field for chemical bonding
Physical Chemistry Chemical Physics, Vol. 25, Núm. 15, pp. 10231-10262
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Electron Number Distribution Functions
Comprehensive Computational Chemistry, First Edition: Volume 1-4 (Elsevier), pp. V2-28-V2-54
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New developments in the Interacting Quantum Atoms (IQA) approach
Chemical Reactivity: Volume 1: Theories and Principles (Elsevier), pp. 83-112
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The Ehrenfest force field: A perspective based on electron density functions
The Journal of chemical physics, Vol. 159, Núm. 23
2022
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Atomic shell structure from Born probabilities: Comparison to other shell descriptors and persistence in molecules
Journal of Chemical Physics, Vol. 156, Núm. 16
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Localization and Delocalization in Solids from Electron Distribution Functions
Journal of Chemical Theory and Computation, Vol. 18, Núm. 7, pp. 4245-4254
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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
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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
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QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach
Journal of Chemical Information and Modeling, Vol. 62, Núm. 6, pp. 1510-1524
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Questioning the orbital picture of magnetic spin coupling: a real space alternative
Physical Chemistry Chemical Physics, Vol. 24, Núm. 2, pp. 639-652
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The role of references and the elusive nature of the chemical bond
Nature Communications, Vol. 13, Núm. 1
2021
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Implementation of the interacting quantum atom energy decomposition using the CASPT2 method
Physical Chemistry Chemical Physics, Vol. 23, Núm. 48, pp. 27508-27519
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Interacting Quantum Atoms Method for Crystalline Solids
Journal of Physical Chemistry A, Vol. 125, Núm. 40, pp. 9011-9025
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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
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Local spin and open quantum systems: clarifying misconceptions, unifying approaches
Physical Chemistry Chemical Physics, Vol. 23, Núm. 14, pp. 8375-8392
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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
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Bond Order Densities in Real Space
Journal of Physical Chemistry A, Vol. 124, Núm. 2, pp. 339-352
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DFT performance in the IQA energy partition of small water clusters
Theoretical Chemistry Accounts, Vol. 139, Núm. 1
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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