QTCOVI
QUÍMICA TEÓRICA Y COMPUTACIONAL
Publicaciones (147) Publicaciones en las que ha participado algún/a investigador/a
2024
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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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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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Cobalt-catalysed nucleophilic fluorination in organic carbonates
Dalton Transactions, Vol. 52, Núm. 14, pp. 4585-4594
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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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Dual-Phosphorescent Heteroleptic Silver(I) Complex in Long-Lasting Red Light-Emitting Electrochemical Cells
Advanced Optical Materials, Vol. 11, Núm. 15
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Exploring the Potential Energy Surface of Pt6 Sub-Nano Clusters Deposited over Graphene
International Journal of Molecular Sciences, Vol. 24, Núm. 1
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Further Perspectives on the Teflate versus Fluoride Analogy: The Case of a Co(II) Pentafluoroorthotellurate Complex
Inorganic Chemistry, Vol. 62, Núm. 32, pp. 12947-12953
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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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Amphiphilic cyclodextrins: Dimerization and diazepam binding explored by molecular dynamics simulations
Journal of Molecular Liquids, Vol. 349
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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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Chemical Information
Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory: Volume 1 (wiley), pp. 349-374
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Collective interactions among organometallics are exotic bonds hidden on lab shelves
Nature Communications, Vol. 13, Núm. 1