ANGEL
MARTIN PENDAS
Catedrático de Universidad
Publicaciones (228) Publicaciones de ANGEL MARTIN PENDAS
2024
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How electrons still guard the space: Electron number distribution functions based on QTAIM∩ELF intersections
Journal of Chemical Physics, Vol. 160, Núm. 14
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Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?
Advanced Science, Vol. 11, Núm. 6
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Persistence of atoms in molecules: there is room beyond electron densities
IUCrJ, Vol. 11, Núm. Pt 2, pp. 210-223
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Radical revelations: the pnictogen effect in linear acetylenes
Physical Chemistry Chemical Physics, Vol. 26, Núm. 9, pp. 7718-7730
2023
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An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors
Journal of Chemical Information and Modeling
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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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Calculation of the ELF in the excited state with single-determinant methods
The Journal of chemical physics, Vol. 158, Núm. 17
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Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges
Journal of Chemical Information and Modeling, Vol. 63, Núm. 13, pp. 4100-4114
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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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Reply to: On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds
Nature communications
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The Ehrenfest force field: A perspective based on electron density functions
The Journal of chemical physics, Vol. 159, Núm. 23
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Wave function analyses of scandium-doped aluminium clusters, AlnSc (n = 1-24), and their CO2 fixation abilities
Physical Chemistry Chemical Physics, Vol. 25, Núm. 28, pp. 18854-18865
2022
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A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives
Molecules (Basel, Switzerland), Vol. 27, Núm. 18
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A real space picture of the role of steric effects in SN2 reactions
Journal of Computational Chemistry, Vol. 43, Núm. 11, pp. 785-795
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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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Collective interactions among organometallics are exotic bonds hidden on lab shelves
Nature Communications, Vol. 13, Núm. 1
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Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks
Theoretical Chemistry Accounts, Vol. 141, Núm. 4
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Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?
Journal of Physical Chemistry A, Vol. 126, Núm. 11, pp. 1871-1880
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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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NNAIMQ: A neural network model for predicting QTAIM charges
Journal of Chemical Physics, Vol. 156, Núm. 1