Publicaciones en colaboración con investigadores/as de Universidad Nacional Autónoma de México (41)

2024

  1. Alloy/Perovskite Compounds Modified by Plasma Treatment and their Role in Enhancing the Capacitance of Sustainable Graphene Supercapacitors

    ChemistrySelect, Vol. 9, Núm. 2

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. Rational Understanding of Loading and Release of Doxorubicin by UV-Light- and pH-Responsive Poly(NIPAM-co-SPMA) Micelle-like Aggregates

    Molecular Pharmaceutics, Vol. 20, Núm. 3, pp. 1490-1499

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

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

  4. 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

  1. A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives

    Molecules (Basel, Switzerland), Vol. 27, Núm. 18

  2. A deep understanding of the self-assembly and colloidal stability of light and pH dual-responsive spiropyran random copolymer micelle-like nano-aggregates

    Materials Today Communications, Vol. 31

  3. Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks

    Theoretical Chemistry Accounts, Vol. 141, Núm. 4

  4. Editorial: Design, Synthesis, Characterization and Applications of Nanoclusters

    Frontiers in Chemistry

  5. NNAIMQ: A neural network model for predicting QTAIM charges

    Journal of Chemical Physics, Vol. 156, 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. On the relationship between hydrogen bond strength and the formation energy in resonance-assisted hydrogen bonds

    Molecules, Vol. 26, Núm. 14

  3. Superparamagnetic iron oxide nanoparticles functionalized with a binary alkoxysilane array and poly(4-vinylpyridine) for magnetic targeting and pH-responsive release of doxorubicin

    New Journal of Chemistry, Vol. 45, Núm. 7, pp. 3600-3609

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

    Theoretical Chemistry Accounts, Vol. 139, Núm. 1

  2. Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination

    Inorganic chemistry, Vol. 59, Núm. 13, pp. 8667-8677

  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. Interacting Quantum Atoms—A Review

    Molecules, Vol. 25, Núm. 17

  5. NWChem: Past, present, and future

    The Journal of chemical physics, Vol. 152, Núm. 18, pp. 184102

  6. On the strength of hydrogen bonding within water clusters on the coordination limit

    Journal of Computational Chemistry, Vol. 41, Núm. 26, pp. 2266-2277